SpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi CCMSLIB00013576395 57683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99998 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57683 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576158 21706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999974 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21706 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576395 71815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99997 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71815 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 71799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999963 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71799 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 23249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23249 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 23162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23162 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 23265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23265 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 23128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23128 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 23011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23011 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 23190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23190 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 42507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42507 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 23295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23295 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 23356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23356 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 23397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23397 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 23515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23515 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 23308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23308 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 23351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23351 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 23284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23284 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 57678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999959 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57678 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576158 13064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999959 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13064 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576496 34685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999957 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34685 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 3508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999957 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3508 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 58053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999956 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58053 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 58058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999956 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58058 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576115 55286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999956 0.0 7.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55286 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576115 CCMSLIB00013576115 55281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999956 0.0 7.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55281 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576115 CCMSLIB00013576368 8124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999955 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8124 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 39285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999955 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39285 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576158 43427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999955 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43427 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576395 21707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999954 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21707 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 63475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999952 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63475 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576526 64347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999952 6.53583 8.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64347 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576526 CCMSLIB00013576481 4580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999952 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4580 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576635 63470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999952 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63470 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576368 28758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999951 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28758 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576395 13065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999951 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13065 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 72114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999944 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72114 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 59385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999944 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59385 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 28387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999944 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28387 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 40707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999944 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40707 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 28420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999944 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28420 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 39428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999943 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39428 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 64016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999943 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64016 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576158 30562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999943 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30562 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576395 64046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999943 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64046 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576636 38760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99994 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38760 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 38765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99994 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38765 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00010121508 37477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99994 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37477 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576343 11760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999939 5.92118 7.0 0.0010070801 170.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11760 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00013576368 42730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999938 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42730 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 60553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999938 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60553 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 23105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999938 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23105 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576635 55549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999937 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55549 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 55544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999937 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55544 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 39596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999936 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39596 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 84957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999932 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84957 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 39725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999931 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39725 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 7841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999931 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7841 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576158 16779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999931 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16779 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576496 39959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999931 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39959 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 39324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999931 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39324 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 39426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999931 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39426 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 24615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99993 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24615 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 24620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99993 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24620 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576635 13055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99993 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13055 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 13063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99993 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13063 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 68779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999929 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68779 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 68774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999929 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68774 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 44243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999929 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44243 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576154 64021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999929 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64021 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576395 37663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999928 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37663 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 26852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999928 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26852 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 26832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999928 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26832 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 57279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999927 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57279 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 41112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999927 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41112 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576368 40490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999927 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40490 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576395 41137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999927 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41137 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 55519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999927 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55519 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576368 34973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999927 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34973 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 9016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999926 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9016 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 4578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999926 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4578 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 75162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999925 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75162 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 75330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999925 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75330 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 75521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999925 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75521 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 75619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999925 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75619 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 75284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999925 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75284 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 76087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999925 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76087 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 75827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999925 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75827 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 75537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999925 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75537 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 75381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999925 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75381 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 75405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999925 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75405 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 75112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999925 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75112 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 75030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999925 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75030 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 75433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999925 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75433 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 76002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999925 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76002 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 71813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999925 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71813 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 71807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999925 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71807 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576158 46988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999924 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46988 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576395 2085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999923 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2085 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 70048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999923 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70048 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576368 76385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999922 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76385 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 75838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999922 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75838 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 33843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999921 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33843 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 45497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999921 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45497 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 41774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99992 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41774 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576496 303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99992 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_303 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576368 68149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99992 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68149 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576395 10633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999919 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10633 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 10677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999919 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10677 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 23016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999919 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23016 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 22987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999919 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22987 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 87989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999919 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87989 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 4993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999919 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4993 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576595 57101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999918 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57101 1 histidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 156.077 155.069 1 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576595 CCMSLIB00013576595 64297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999917 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64297 1 histidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 156.077 155.069 1 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576595 CCMSLIB00013576496 63831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999916 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63831 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 3526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999916 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3526 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 20804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999916 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20804 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 3506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999916 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3506 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 63995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999916 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63995 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 64127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999916 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64127 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 35462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999916 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35462 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 63762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999916 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63762 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 73437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999914 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73437 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 2300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999914 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2300 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 46039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999913 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46039 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 37864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999913 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37864 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 45797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999913 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45797 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 45573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999913 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45573 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 45475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999913 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45475 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576368 16204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999912 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16204 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 83704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999912 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83704 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576496 59383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999911 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59383 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 2501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999911 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2501 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576155 77533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999911 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77533 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00013576635 32645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999911 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32645 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 2526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999911 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2526 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 32639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999911 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32639 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 68640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68640 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 65954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999908 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65954 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 34802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999908 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34802 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 85730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85730 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 68347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68347 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 68062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68062 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 67950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67950 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576158 7157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999907 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7157 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576635 48118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999907 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48118 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 48113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999907 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48113 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 19490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999905 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19490 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 19184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999905 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19184 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 18727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999905 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18727 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 6162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999905 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6162 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 5996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999905 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5996 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 77971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999905 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77971 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 6029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999905 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6029 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 68912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999905 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68912 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 18858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999905 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18858 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 6147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999905 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6147 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 14500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999904 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14500 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 63823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999904 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63823 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 31754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999904 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31754 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 21080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999903 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21080 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 21086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999903 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21086 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 57764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999902 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57764 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999902 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_301 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 57534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999902 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57534 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 49025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999902 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49025 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 57278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999902 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57278 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 57387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999902 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57387 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999902 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_295 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 41136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999902 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41136 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 41111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999902 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41111 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 57440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999902 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57440 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576368 47030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999902 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_47030 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 30916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999902 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30916 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576496 45806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45806 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 72654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72654 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 45682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45682 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 45493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45493 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 30469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30469 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 7172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999901 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7172 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 45986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45986 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 45721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45721 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 45897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45897 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 45888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45888 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 45757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45757 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 10403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10403 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 46837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46837 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 45562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45562 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 45419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45419 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 10508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10508 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 10365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10365 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 46214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46214 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 10344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10344 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 45777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45777 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 44245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999898 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44245 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 44239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999898 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44239 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576368 19818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999897 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19818 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576635 35453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999896 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35453 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 38251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999896 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38251 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 35459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999896 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35459 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 38257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999896 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38257 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 16773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999895 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16773 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 12403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999894 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12403 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576368 64485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999894 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64485 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576635 12396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999894 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12396 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 48785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999892 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48785 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 82272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999892 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82272 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 82723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999892 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82723 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 82383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999892 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82383 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 48727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999892 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48727 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 71182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999892 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71182 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 83005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999892 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83005 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 30192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999891 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30192 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 45624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999891 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45624 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 45626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999891 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45626 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 46208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999891 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46208 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 46014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999891 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46014 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 30464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999891 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30464 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999889 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_702 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 42070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999889 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42070 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 6213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999889 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6213 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 6229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999889 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6229 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999889 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_687 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 21473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999889 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21473 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 68783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999888 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68783 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 3055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999888 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3055 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 3084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999888 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3084 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576481 5993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999888 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5993 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 68909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999888 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68909 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576496 48092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999887 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48092 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 47878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999887 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47878 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 47922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999887 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47922 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 48077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999887 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48077 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 86128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999887 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86128 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 26406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999887 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26406 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 26349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999887 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26349 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 26116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999887 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26116 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 72116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999887 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72116 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 33966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999887 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33966 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 24492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999887 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24492 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 33971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999887 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33971 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 66366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999887 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66366 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 72112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999887 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72112 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 26399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999887 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26399 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 17455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999887 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17455 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 56484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999887 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56484 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 24496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999887 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24496 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999886 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_298 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 21614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999886 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21614 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576115 40293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999885 0.0 7.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40293 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576115 CCMSLIB00013576636 21611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999884 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21611 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 21604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999884 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21604 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576671 87813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999884 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87813 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 86521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999884 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86521 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 86515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999884 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86515 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 68124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999884 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68124 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 68119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999884 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68119 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 20811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999882 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20811 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 20688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999882 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20688 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 20636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999882 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20636 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 19804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999882 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19804 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 79616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999882 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79616 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 6556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999882 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6556 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 9021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999882 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9021 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 20910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999882 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20910 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 81386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999882 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81386 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 8408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999881 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8408 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 84956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999881 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84956 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 8620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999881 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8620 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 8074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999881 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8074 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 8168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999881 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8168 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 30498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999881 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30498 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 4982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999881 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4982 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 4989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999881 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4989 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 29182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999879 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29182 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 37660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999879 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37660 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 37654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999879 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37654 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 68562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999879 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68562 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 29040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999879 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29040 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 29427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999879 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29427 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 29415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999879 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29415 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 29516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999879 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29516 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 29294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999879 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29294 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 29264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999879 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29264 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 29737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999879 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29737 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 30527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999879 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30527 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 29322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999879 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29322 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 28907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999879 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28907 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 29220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999879 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29220 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 16451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999879 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16451 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 28986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999879 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28986 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 38764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999878 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38764 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 38759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999878 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38759 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 21377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999877 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21377 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 39425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999877 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39425 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 77159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999876 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77159 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576595 50236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999876 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50236 1 histidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 156.077 155.069 1 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576595 CCMSLIB00013576158 88327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999875 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88327 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576395 20003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999874 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20003 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 54144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999874 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54144 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 19983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999874 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19983 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 43283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999873 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43283 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 21474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999873 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21474 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999873 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_703 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576158 62449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999873 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62449 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576395 688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999873 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_688 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 71806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999871 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71806 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 49020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999871 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49020 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 71812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999871 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71812 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 48853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999871 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48853 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 57840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999871 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57840 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 57381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999871 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57381 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 57577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999871 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57577 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 57575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999871 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57575 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 44186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999871 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44186 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576368 49128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999871 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49128 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576635 43815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999871 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43815 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 44191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999871 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44191 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 43821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999871 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43821 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576368 82227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999871 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82227 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576158 57107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99987 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57107 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576158 64301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99987 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64301 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576636 59381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999869 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59381 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576787 32097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999869 0.0 7.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32097 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576787 CCMSLIB00013576368 61853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999869 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61853 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576496 50706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999869 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50706 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 59375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999869 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59375 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576787 32103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999869 0.0 7.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32103 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576787 CCMSLIB00013576368 21288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999869 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21288 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576395 70861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999867 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70861 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576481 17451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999867 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17451 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576635 52670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999866 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52670 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 52662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999866 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52662 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 35722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999865 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35722 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576636 585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999865 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_585 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999865 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_590 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 53469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999864 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53469 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 53382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999864 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53382 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 53216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999864 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53216 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 53265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999864 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53265 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 86863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999864 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86863 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 73016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999863 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73016 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 59066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999863 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59066 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576636 21081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999863 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21081 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576481 24494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999863 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24494 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576158 86454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999863 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86454 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576635 59376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999863 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59376 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576636 21087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999863 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21087 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 10425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999863 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10425 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 10279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999863 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10279 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 10381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999863 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10381 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 10502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999863 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10502 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 59382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999863 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59382 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 59061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999863 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59061 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 32640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999862 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32640 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 32646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999862 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32646 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 45199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999861 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45199 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 70777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999861 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70777 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 58973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999861 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58973 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 45193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999861 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45193 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 58978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999861 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58978 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 70782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999861 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70782 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 21369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999861 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21369 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 21375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999861 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21375 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 11618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99986 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11618 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 11613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99986 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11613 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 84768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999859 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84768 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576368 72663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999858 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72663 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 10333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999858 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10333 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576496 68215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999858 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68215 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 68313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999858 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68313 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 68300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999858 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68300 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 68245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999858 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68245 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999858 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_697 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 17453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999857 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17453 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 5720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999857 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5720 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 17447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999857 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17447 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576636 35727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999856 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35727 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 35720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999856 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35720 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576671 32108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999855 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32108 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 71172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999855 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71172 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 71179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999855 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71179 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 46023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999854 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46023 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 5851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999854 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5851 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 66821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999853 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66821 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 6212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999851 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6212 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 18504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999851 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18504 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 18521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999851 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18521 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 6228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999851 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6228 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576636 56483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999851 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56483 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 56486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999851 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56486 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576395 42069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999851 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42069 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 69183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999851 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69183 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 3190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999851 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3190 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 64254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99985 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64254 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 69799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99985 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69799 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 64238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99985 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64238 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576158 32291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999849 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32291 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576635 65936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999849 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65936 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576158 5719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999849 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5719 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576635 65941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999849 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65941 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00005726877 39348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999848 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39348 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576496 31973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999847 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31973 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 31782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999847 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31782 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 31735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999847 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31735 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 31959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999847 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31959 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 19736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999847 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19736 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 37653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999846 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37653 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 37659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999846 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37659 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576635 21613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999845 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21613 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 21606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999845 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21606 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 39835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999844 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39835 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 39956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999844 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39956 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 27349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999844 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27349 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576158 15764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999844 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15764 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576671 39487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999844 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39487 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 7838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999844 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7838 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 7556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999844 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7556 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 39485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999844 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39485 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576158 55278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999842 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55278 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576395 26167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999842 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26167 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 26147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999842 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26147 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 45202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999842 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45202 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 21090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999842 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21090 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 86882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999841 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86882 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 86887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999841 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86887 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 6302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999841 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6302 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 6297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999841 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6297 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 84765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99984 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84765 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576635 7156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999839 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7156 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 7152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999839 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7152 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 63822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999838 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63822 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 31753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999838 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31753 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 14499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999838 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14499 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 27486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27486 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576636 63821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63821 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 58605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58605 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 58319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58319 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 58200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58200 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 58043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58043 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 38954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999837 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38954 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 38833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999837 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38833 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 58143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58143 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 31752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999837 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31752 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 58171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58171 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 58242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58242 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 58217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58217 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 14495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14495 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 58327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58327 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 31749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999837 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31749 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 57914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_57914 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 52738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52738 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 59569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59569 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 27262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27262 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 57973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_57973 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 14498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14498 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576671 27260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27260 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576636 63818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63818 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 58406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58406 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 27410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999837 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27410 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 21391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999837 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21391 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 74707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999836 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74707 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 51951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999836 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51951 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 51584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999836 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51584 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 74705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999836 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74705 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 75155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999836 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75155 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 75341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999836 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75341 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 79619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999833 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79619 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 6559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999833 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6559 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576115 65902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999833 5.08431 7.0 0.0010070801 198.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65902 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576115 CCMSLIB00013576635 55522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999833 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55522 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 55514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999833 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55514 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 57383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999832 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57383 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 49021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999832 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49021 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576635 41044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999831 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41044 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 41037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999831 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41037 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 51353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99983 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51353 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 51347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99983 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51347 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 54954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999826 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54954 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 25309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999826 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25309 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 24825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999826 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24825 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 24827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999826 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24827 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 25175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999826 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25175 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 55231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999826 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55231 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 60692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60692 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 60941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60941 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 61696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61696 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 60868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60868 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 29326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29326 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 60828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60828 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 60605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60605 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 29332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29332 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 60999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60999 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 60803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60803 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 60936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60936 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 60776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60776 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 55299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999825 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55299 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 55305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999825 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55305 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576481 55765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999825 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55765 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576496 60648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60648 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 61171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61171 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 20908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999825 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20908 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 60843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999825 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60843 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00005726877 76287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999824 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76287 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576671 42976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999823 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42976 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 42978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999823 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42978 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 43431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999823 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43431 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576636 71790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999823 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71790 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 71797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999823 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71797 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576635 44246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999823 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44246 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 2748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999823 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2748 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 2965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999823 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2965 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 43274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999823 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43274 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 44240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999823 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44240 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 44875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999822 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44875 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 55434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999822 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55434 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 55573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999822 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55573 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 55584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999822 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55584 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 55392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999822 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55392 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999821 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_195 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999821 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_201 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 17448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999819 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17448 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 17454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999819 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17454 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 10423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999818 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10423 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 10540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999818 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10540 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 10337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999818 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10337 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 72649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999818 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72649 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 72576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999818 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72576 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 10421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999818 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10421 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 65958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999817 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65958 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 34806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999817 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34806 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576481 48781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999814 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48781 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576635 2292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999814 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2292 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 2298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999814 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2298 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 83001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999814 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83001 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576671 17450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999813 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17450 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576481 36480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999813 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36480 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 52923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999813 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52923 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576496 3512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999813 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3512 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 15758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999812 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15758 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 15763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999812 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15763 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00005726877 88093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99981 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_88093 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576671 23225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999809 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23225 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 23510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999809 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23510 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 42502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999809 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42502 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 42381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999809 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42381 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 23417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999809 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23417 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576636 39423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999809 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39423 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 39417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999809 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39417 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576671 23223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999809 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23223 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 70052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999809 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70052 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 13056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999807 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13056 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 66693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999806 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66693 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576636 10266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999806 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10266 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 10261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999806 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10261 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576395 87798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999806 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87798 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00003740030 32463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999806 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32463 1 Histidine LC-ESI Orbitrap Commercial Tie-Jun Ling Jing-Jing Wang M+H 156.077 0.0 1 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) 3 Positive GNPS-LIBRARY 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003740030 CCMSLIB00013576395 3439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999805 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3439 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 3463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999805 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3463 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005726877 12608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999805 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12608 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576395 305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999805 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_305 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 39590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999804 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39590 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 39594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999804 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39594 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 14496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999804 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14496 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 63819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999804 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63819 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 31750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999804 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31750 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 46016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9998 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46016 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576636 79231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9998 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79231 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576671 45760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9998 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45760 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576636 79226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9998 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79226 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576671 5260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9998 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5260 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 5668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9998 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5668 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 5842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9998 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5842 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 5258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9998 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5258 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576636 43419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999799 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43419 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576158 31979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999799 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31979 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576636 43426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999799 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43426 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576368 39159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999798 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39159 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 28994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999798 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28994 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 29139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999798 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29139 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 46944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999798 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46944 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 71176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999798 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71176 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576368 27859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999798 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27859 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 47017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999798 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47017 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 28992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999798 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28992 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 29212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999798 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29212 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 69182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999797 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69182 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 50499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999797 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50499 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 50494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999797 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50494 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576368 30858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999795 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30858 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 9292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999795 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9292 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576635 48725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999793 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48725 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 48719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999793 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48719 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 30559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999793 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30559 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576395 24498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999791 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24498 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 25628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999791 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25628 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 15726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999791 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15726 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 48165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999791 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48165 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 9013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999791 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9013 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 9018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999791 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9018 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 23469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999791 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23469 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 23435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999791 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23435 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 10422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99979 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10422 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 10541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99979 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10541 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 10424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99979 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10424 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 72577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99979 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72577 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 72650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99979 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72650 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 10338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99979 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10338 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576636 26808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999789 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26808 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 52182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999789 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52182 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 52187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999789 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52187 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 26813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999789 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26813 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576158 55766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999787 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55766 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576395 71047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999786 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71047 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 83618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999786 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83618 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 46476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999786 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46476 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 83572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999786 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83572 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 55308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99978 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55308 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 29335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99978 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29335 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 67148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999778 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67148 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 67114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999778 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67114 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 9023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999778 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9023 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576368 55516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999777 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55516 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 24615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999777 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24615 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576395 69961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999777 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69961 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 69978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999777 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69978 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 74472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999777 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74472 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576636 54836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999776 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54836 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 54833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999776 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54833 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576395 4583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999775 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4583 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 70857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999774 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70857 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 21394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999774 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21394 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 21388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999774 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21388 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 61480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999772 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61480 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 49824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999772 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49824 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 49851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999772 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49851 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 76641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999771 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76641 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 76647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999771 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76647 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 21470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99977 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21470 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 61474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99977 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61474 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 21464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99977 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21464 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00010121508 25386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99977 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25386 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00010121508 78852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99977 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78852 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576671 50702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999769 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50702 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 30919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999769 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30919 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 30925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999769 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30925 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 33973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999768 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33973 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 71037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999768 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71037 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576158 68422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999768 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68422 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576635 71043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999768 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71043 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 79229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999767 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79229 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 2296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999767 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2296 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 43094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43094 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 56326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56326 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 23980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999765 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23980 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 2970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2970 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 43121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43121 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 44131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44131 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 42813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42813 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 42861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42861 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 43182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43182 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 43018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43018 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 43078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43078 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 43178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43178 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 42929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42929 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 23975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999765 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23975 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 43437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43437 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 44192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44192 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 43043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43043 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 43249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999765 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43249 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 59060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999764 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59060 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 11614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999764 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11614 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 11619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999764 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11619 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 59065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999764 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59065 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 48806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999763 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48806 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 12406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999763 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12406 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 48833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999763 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48833 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00010121508 42156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999762 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42156 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576395 26663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999762 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26663 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 26706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999762 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26706 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 59069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999762 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59069 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 72115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99976 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72115 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 72111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99976 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72111 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 39593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999757 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39593 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 39589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999757 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39589 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 15715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999756 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15715 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 15721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999756 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15721 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 54997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999755 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54997 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 84948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999755 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84948 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 84954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999755 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84954 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 54992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999755 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54992 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 43627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999753 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43627 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 4985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999753 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4985 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 43600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999753 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43600 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 13429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999753 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13429 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 45196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999751 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45196 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 32642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999749 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32642 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 21548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999748 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21548 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 16390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999747 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16390 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 27347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999747 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27347 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 40278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999747 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40278 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 34117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999747 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34117 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 34363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999747 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34363 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 40154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999747 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40154 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 34279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999747 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34279 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 34115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999747 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34115 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 27342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999747 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27342 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 61412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999746 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61412 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 86122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999746 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86122 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 47877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999746 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47877 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 47872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999746 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47872 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 86127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999746 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86127 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 84067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999745 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84067 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 15301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999745 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15301 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576115 40294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999745 0.0 7.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40294 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576115 CCMSLIB00013576496 15297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999745 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15297 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 15272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999745 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15272 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 15257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999745 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15257 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 48457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999743 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48457 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 12399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999741 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12399 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 74461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99974 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74461 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 74467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99974 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74467 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576158 4582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999738 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4582 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576671 39486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999738 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39486 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 39955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999738 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39955 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 39834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999738 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39834 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 7837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999738 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7837 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 7555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999738 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7555 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 39484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999738 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39484 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 2971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999735 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2971 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 43438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999735 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43438 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576368 29622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999734 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29622 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576635 87985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999734 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87985 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576368 47237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999734 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47237 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576635 87980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999734 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87980 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00003740030 12601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999733 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12601 1 Histidine LC-ESI Orbitrap Commercial Tie-Jun Ling Jing-Jing Wang M+H 156.077 0.0 1 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) 3 Positive GNPS-LIBRARY 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003740030 CCMSLIB00013576496 71044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999733 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71044 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 65951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999732 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65951 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 87797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999732 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87797 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 66692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999732 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66692 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 35452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999732 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35452 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 66501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999732 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66501 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 66460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999732 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66460 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 66599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999732 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66599 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 34799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999732 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34799 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576636 35458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999732 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35458 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576635 7168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999731 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7168 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 7175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999731 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7175 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 43428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99973 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43428 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 87988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99973 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87988 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 15223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99973 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15223 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 15324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99973 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15324 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 15021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99973 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15021 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 21608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99973 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21608 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 83277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99973 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83277 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 83452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99973 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83452 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 15023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99973 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15023 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 6536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999729 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6536 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 6577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999729 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6577 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 7180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999729 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7180 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00010121508 8735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999728 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8735 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576395 68563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999728 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68563 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 29738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999728 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29738 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576636 45741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999728 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45741 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 45746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999728 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45746 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576395 87761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999727 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87761 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 33968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999727 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33968 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 46252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999727 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46252 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 71180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999726 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71180 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 71173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999726 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71173 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576158 81093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999725 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81093 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576481 20907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999725 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20907 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 81383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999725 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81383 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576671 66816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999724 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66816 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 69796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999722 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69796 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 69792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999722 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69792 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 79278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99972 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79278 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 79224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99972 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79224 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 76651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99972 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76651 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 15724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999719 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15724 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 38887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999719 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38887 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 21616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999717 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21616 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 59068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999717 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59068 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 32798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999717 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32798 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 32838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999717 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32838 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 17456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999716 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17456 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 45749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999715 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45749 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 36479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999714 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36479 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 36373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999714 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36373 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 36112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999714 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36112 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 52701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999714 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52701 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 36110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999714 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36110 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 52922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999714 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52922 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 67242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999711 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67242 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 4139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999711 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4139 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576636 46289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99971 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46289 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 46292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99971 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46292 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576635 54132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99971 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54132 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 54138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99971 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54138 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 71809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99971 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71809 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 21609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99971 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21609 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 15022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999707 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15022 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 15323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999707 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15323 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 15222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999707 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15222 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 83451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999707 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83451 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 15020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999707 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15020 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 83276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999707 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83276 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 28158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999706 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28158 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576368 46358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999706 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46358 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576158 32079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999706 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32079 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576395 28193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999706 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28193 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576636 46987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999706 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46987 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 46981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999706 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46981 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576368 5873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999706 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5873 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576395 45203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999706 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45203 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 44189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999706 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44189 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 3440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999705 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3440 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 57269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999705 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57269 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999705 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_306 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 3464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999705 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3464 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 57274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999705 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57274 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 19982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999704 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19982 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576481 29330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999704 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29330 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576395 20002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999704 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20002 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576481 48723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999704 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48723 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 55303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999704 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55303 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576395 54143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999704 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54143 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 4986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999702 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4986 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 77158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999701 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77158 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 77151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999701 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77151 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9997 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_593 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 23404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999699 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23404 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 23399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999699 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23399 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 34804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999698 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34804 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576671 15759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999698 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15759 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576481 65956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999698 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65956 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576635 65636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999697 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65636 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 65642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999697 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65642 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 24617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999695 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24617 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00010121508 10522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999695 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10522 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576496 52673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999695 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52673 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 42065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999695 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42065 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 42059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999695 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42059 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 61411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999694 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61411 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 30053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999694 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30053 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 30022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999694 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30022 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 40709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999694 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40709 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 61417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999694 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61417 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 40703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999694 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40703 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 23405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999692 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23405 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 79613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999692 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79613 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 6553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999692 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6553 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576368 79837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999691 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79837 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 51483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999691 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51483 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 19485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99969 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19485 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 77967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99969 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77967 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 18918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99969 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18918 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 18916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99969 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18916 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 77675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99969 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77675 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 19309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99969 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19309 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00005726877 44476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99969 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44476 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576671 47873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999688 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47873 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 86123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999688 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86123 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 51253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999688 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51253 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 48073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999688 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48073 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 86048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999688 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86048 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 47925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999688 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47925 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 47919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999688 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47919 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 63469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999687 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63469 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 43282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999687 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43282 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00010121508 36189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999687 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36189 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576635 63474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999687 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63474 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00010121508 23142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999686 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23142 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576671 68777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999686 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68777 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 30962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999686 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30962 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576481 46210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999684 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46210 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 30465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999684 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30465 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 15761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999683 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15761 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576158 50241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999681 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50241 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576671 57573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999681 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57573 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 54999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999679 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54999 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 43822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999678 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43822 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 11621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999678 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11621 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 43816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999678 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43816 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576635 58475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999676 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58475 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 58480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999676 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58480 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 24623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999675 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24623 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576481 38955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999675 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38955 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576395 49615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999675 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49615 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 49566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999675 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49566 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576481 27487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999675 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27487 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576368 520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999672 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_520 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 71177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999672 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71177 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576368 24165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999672 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24165 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576496 7179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999672 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7179 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 68634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999671 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68634 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 85528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999671 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85528 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 68458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999671 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68458 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 85724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999671 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85724 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 68112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999671 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68112 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 68114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999671 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68114 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 21698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999669 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21698 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 21705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999669 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21705 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576636 12394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999668 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12394 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 24769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999668 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24769 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 61479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999668 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61479 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 12401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999668 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12401 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576158 48726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999668 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48726 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576636 24763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999668 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24763 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576635 54133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999665 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54133 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 71174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999665 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71174 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 71181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999665 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71181 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 54139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999665 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54139 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 16772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999664 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16772 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 16778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999664 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16778 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 38762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999663 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38762 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 54996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999661 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54996 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 54991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999661 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54991 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 46945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999659 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46945 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 47018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999659 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47018 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 29213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999659 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29213 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 28995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999659 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28995 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576636 591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999659 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_591 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576671 29140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999659 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29140 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 28993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999659 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28993 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576154 36555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999659 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36555 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576671 7173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999659 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7173 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576636 586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999659 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_586 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576671 29329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999658 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29329 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576158 45957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999658 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45957 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576671 55302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999658 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55302 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 55306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999657 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55306 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 29327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999657 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29327 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 29333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999657 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29333 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 55300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999657 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55300 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 87818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999656 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87818 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 24493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999655 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24493 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 48780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999655 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48780 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576369 62695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999655 0.0 9.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62695 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00013576671 48465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999655 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48465 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 21387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999655 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21387 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 83000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999655 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83000 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 82844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999655 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82844 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 82444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999655 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82444 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 82446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999655 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82446 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 21393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999655 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21393 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 73438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999653 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73438 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00010121508 1982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999651 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1982 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576158 25633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999651 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25633 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576158 48170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999651 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48170 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576395 72118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999649 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72118 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00003135371 2285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999649 18.09927 7.0 0.0030059814 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2285 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576395 2674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999649 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2674 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 2634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999649 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2634 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576481 73013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999648 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73013 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 10378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999648 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10378 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 52185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999647 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52185 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 26811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999647 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26811 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576635 78789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999646 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78789 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 78783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999646 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78783 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 68636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999645 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68636 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 85726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999645 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85726 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 66689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999644 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66689 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00010121508 69728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999644 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69728 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576481 87794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999644 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87794 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576155 42342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999644 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42342 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00013576635 24614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999642 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24614 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 24619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999642 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24619 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 15722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999639 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15722 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 15716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999639 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15716 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 45744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999638 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45744 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576481 46034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999638 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46034 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 37859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999638 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37859 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576395 51957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999637 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51957 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999637 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_203 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 55518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999637 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55518 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 75347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999637 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75347 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 51349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999635 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51349 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 73440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999634 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73440 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 73433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999634 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73433 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00010119931 81861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999633 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81861 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00010121508 48096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999632 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48096 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576635 48453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999632 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48453 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 7153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999632 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7153 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 48458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999632 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48458 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 50700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99963 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50700 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 50705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99963 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50705 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 29733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999629 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29733 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 68558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999629 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68558 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 51465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999628 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51465 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576671 12398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999628 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12398 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576481 79523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999628 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79523 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00010119931 35892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999627 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35892 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576671 54186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999626 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54186 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 41041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999625 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41041 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576481 15325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999622 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15325 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 83453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999622 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83453 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576496 38260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999622 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38260 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 3510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999621 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3510 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 3504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999621 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3504 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 58181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99962 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58181 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 58061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99962 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58061 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 1195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99962 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1195 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99962 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_985 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99962 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_987 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 58484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99962 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58484 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 1314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99962 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1314 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 76644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999619 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76644 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 48462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999618 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48462 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 14759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999618 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14759 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 14703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999618 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14703 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576154 28916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999617 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28916 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576307 701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999617 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_701 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 1111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999617 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1111 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999617 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_699 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 23611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999617 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23611 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 23838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999617 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23838 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999617 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_996 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576635 71042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999615 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71042 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 71036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999615 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71036 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 71810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999615 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71810 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00010121508 87451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999614 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87451 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576671 3185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999612 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3185 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999612 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_200 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 42066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999612 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42066 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 80332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999612 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80332 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576635 42060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999612 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42060 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 50393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999612 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50393 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576635 194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999612 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_194 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576158 24497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999611 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24497 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576481 77567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99961 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77567 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576635 65635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99961 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65635 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 65641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99961 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65641 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 61418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999608 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61418 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576158 76073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999608 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76073 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576635 34683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999607 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34683 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 34678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999607 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34678 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999607 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_199 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 43420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999606 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43420 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 19219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999602 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19219 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 80056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999602 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80056 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 43289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999602 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43289 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576481 35724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999602 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35724 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576671 18990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999602 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18990 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 20902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999602 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20902 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 80492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999602 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80492 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 18454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999602 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18454 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 28009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999602 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28009 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 60740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999602 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60740 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 61165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999602 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61165 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 18456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999602 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18456 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 28071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999602 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28071 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 61025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999602 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61025 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 20699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999602 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20699 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 60738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999602 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60738 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576368 80981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999601 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80981 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 18119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999601 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18119 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 21372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999598 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21372 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 65638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999598 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65638 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 54141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999598 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54141 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 30967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999597 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30967 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 34064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999596 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34064 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 44881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999596 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44881 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 30470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999596 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30470 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 38832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999596 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38832 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 38953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999596 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38953 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 46215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999596 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46215 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 27261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999596 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27261 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 27409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999596 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27409 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 27485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999596 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27485 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 34066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999596 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34066 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 45214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999596 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45214 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 27259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999596 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27259 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 34480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999596 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34480 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 34648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999596 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34648 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 79227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999595 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79227 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 79232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999595 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79232 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 75998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999594 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75998 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576661 32990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999594 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32990 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576481 75823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999594 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75823 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576496 78792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999593 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78792 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576368 44679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999592 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44679 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 67592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999591 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67592 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 39592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999591 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39592 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576368 4837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999591 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4837 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 8483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999589 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8483 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 30309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999589 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30309 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 34679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999589 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34679 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 8614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999589 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8614 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 30493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999589 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30493 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 8215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999589 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8215 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 8213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999589 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8213 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 34684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999589 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34684 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 54188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999587 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54188 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 21467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999587 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21467 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 54182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999587 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54182 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 1179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999586 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1179 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 1143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999586 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1143 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 13030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999586 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13030 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 12979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999586 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12979 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 12977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999586 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12977 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 13059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999586 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13059 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 57103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999585 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57103 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00010121508 24403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999585 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24403 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576636 12271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999584 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12271 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 12277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999584 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12277 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576368 38281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999583 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38281 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 27785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999583 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27785 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 79226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999581 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79226 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 51326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999581 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51326 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 50982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999581 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50982 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 51462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999581 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51462 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 79521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999581 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79521 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 50980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999581 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50980 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 21471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99958 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21471 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00010121508 60686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99958 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60686 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00003135371 57276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999579 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57276 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576635 3182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999579 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3182 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 87981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999579 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87981 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 29117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999579 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29117 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 29553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999579 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29553 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 87986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999579 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87986 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 68557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999579 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68557 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 68217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999579 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68217 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 29115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999579 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29115 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 29732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999579 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29732 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 3189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999579 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3189 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576307 75483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999578 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75483 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 75692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999578 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75692 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 32412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999578 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32412 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576481 67238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999578 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67238 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576307 32807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999578 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32807 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 32686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999578 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32686 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00003135371 73443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999578 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73443 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576307 32410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999578 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32410 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576481 4135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999578 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4135 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576496 51355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999577 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51355 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 68483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999574 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68483 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 63478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999574 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63478 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 68499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999574 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68499 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576636 21550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999573 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21550 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 21545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999573 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21545 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576395 35132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999572 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35132 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 35157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999572 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35157 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576481 6557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999572 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6557 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 79617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999572 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79617 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576395 30930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999572 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30930 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 32648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999571 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32648 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576636 57570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999571 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57570 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 57574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999571 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57574 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576671 61026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99957 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61026 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 20903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99957 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20903 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 60739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99957 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60739 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576636 84955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99957 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84955 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576671 60741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99957 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60741 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576369 23865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99957 4.4744 9.0 0.0010070801 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23865 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00013576671 61166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99957 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61166 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576369 23896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99957 4.4744 9.0 0.0010070801 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23896 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00010121508 72938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99957 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72938 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576671 20700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99957 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20700 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576636 84949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99957 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84949 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576481 10341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999569 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10341 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576496 21088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999569 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21088 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576481 72651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999569 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72651 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576671 56324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999564 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56324 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 51346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999563 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51346 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 51352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999563 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51352 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 79614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999562 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79614 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 6554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999562 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6554 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 86518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999561 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86518 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 33965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999559 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33965 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 33970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999559 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33970 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 65639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999557 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65639 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576118 42889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999557 0.0 9.0 0.0 192.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42889 1 5-Hydroxyindole-3-acetic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 192.065 191.058 1 C1=CC2=C(C=C1O)C(=CN2)CC(=O)O InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 192.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H9NO3 DUUGKQCEGZLZNO-UHFFFAOYSA-N DUUGKQCEGZLZNO Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576118 CCMSLIB00013576496 12404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999555 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12404 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 44187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999555 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44187 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576158 70860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999554 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70860 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576671 76645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999554 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76645 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576369 84249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999552 4.4744 9.0 0.0010070801 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84249 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00013576671 35464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999552 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35464 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576306 3080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999551 0.0 9.0 0.0 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3080 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576306 CCMSLIB00013576671 71792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999551 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71792 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576307 82843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99955 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82843 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 82445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99955 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82445 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 82443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99955 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82443 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 48464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99955 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48464 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 48779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99955 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48779 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 82999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99955 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82999 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576155 9710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999549 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9710 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00013576307 46982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999549 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46982 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576635 66819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999547 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66819 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00010121508 68040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999547 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68040 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576635 66813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999547 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66813 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 10264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999546 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10264 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576496 13427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999545 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13427 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576481 84952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999542 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84952 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576671 77154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999542 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77154 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 32687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999541 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32687 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 32411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999541 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32411 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 32808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999541 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32808 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 32413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999541 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32413 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 75693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999541 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75693 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576669 80997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999541 6.00907 7.0 0.0009918213 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80997 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.054 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576669 CCMSLIB00013576671 75484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999541 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75484 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 35466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99954 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35466 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 35461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99954 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35461 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00003135371 21552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999539 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21552 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576395 61577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999538 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61577 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 51356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999538 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51356 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 61547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999538 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61547 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 55526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999534 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55526 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 68122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999532 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68122 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576155 16472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999531 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16472 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00013576395 39904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999531 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39904 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 51260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999531 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51260 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576155 66830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999531 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66830 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00013576395 39852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999531 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39852 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576481 13061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999531 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13061 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 38763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99953 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38763 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 55389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99953 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55389 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 44872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99953 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44872 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00010121508 66666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99953 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66666 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576671 50497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999529 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50497 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576481 61167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999528 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61167 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 20904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999528 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20904 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576307 47874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999528 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47874 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 55546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999528 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55546 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 47920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999528 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47920 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 86049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999528 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86049 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 47926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999528 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47926 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 86124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999528 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86124 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 48074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999528 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48074 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576635 50704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999527 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50704 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 50699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999527 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50699 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 12476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999526 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12476 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 12427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999526 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12427 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 55527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999526 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55527 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 27344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999526 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27344 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 79233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999525 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79233 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576368 78363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999523 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78363 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 20212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999523 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20212 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576155 56698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999521 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56698 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00013576671 36559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99952 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36559 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 24770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999519 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24770 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 24764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999519 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24764 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999518 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_694 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576671 37656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999518 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37656 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576307 75660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999518 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75660 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 75996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999518 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75996 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 75655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999518 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75655 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 75821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999518 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75821 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576481 68212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999518 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68212 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576307 75220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999518 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75220 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 75222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999518 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75222 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576671 23612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999516 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23612 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 23978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999516 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23978 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576368 68980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999516 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68980 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999516 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_997 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999516 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_702 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576368 30690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999516 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30690 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 1112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999516 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1112 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 23839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999516 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23839 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999516 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_700 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576158 40795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999515 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40795 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576481 38135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999509 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38135 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576154 37 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999509 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576481 27562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999509 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27562 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 42503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999508 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42503 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 23511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999508 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23511 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576155 4809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999508 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4809 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00005726877 56461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999507 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56461 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576635 3505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999506 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3505 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 3511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999506 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3511 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 45958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999502 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45958 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 16774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999502 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16774 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576158 26595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999501 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26595 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576155 54550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999499 6.21225 6.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54550 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00013576306 80998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999499 0.0 9.0 0.0 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80998 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576306 CCMSLIB00013576395 46958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999498 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46958 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 19545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999498 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19545 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 19576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999498 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19576 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 43286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999497 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43286 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 43280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999497 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43280 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576155 4759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999495 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4759 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00013576635 21605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999493 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21605 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 21612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999493 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21612 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576158 16454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999487 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16454 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00003135371 23983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999484 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23983 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00010119931 82882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999483 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82882 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00003135371 46957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999483 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46957 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576671 3184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999483 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3184 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576307 55545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999482 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55545 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00003135371 4992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999482 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4992 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576635 74462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99948 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74462 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 35726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99948 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35726 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 74468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99948 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74468 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 35719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99948 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35719 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999479 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_206 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 14365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999479 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14365 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 14332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999479 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14332 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 42067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999478 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42067 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 38258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999477 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38258 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 38252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999477 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38252 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 43424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999476 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43424 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576158 56487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999475 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56487 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576636 61416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999474 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61416 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 61410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999474 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61410 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576155 60650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999471 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60650 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00013576671 21700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99947 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21700 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576481 58976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99947 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58976 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 70780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99947 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70780 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576430 69680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999469 5.13659 9.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69680 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00010121508 69306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999467 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69306 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576307 15760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999466 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15760 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00003135371 35468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999465 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35468 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00003135371 50502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999465 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50502 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576671 42289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999463 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42289 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 65943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999463 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65943 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 67725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999463 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67725 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 67892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999463 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67892 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 57576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999463 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57576 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 41926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999463 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41926 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 42175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999463 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42175 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 41928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999463 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41928 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576481 52734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999462 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52734 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 58601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999462 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58601 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 84064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99946 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84064 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 15254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99946 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15254 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 54835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99946 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54835 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00005726877 8522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999459 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8522 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576481 1114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999458 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1114 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 63820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999458 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63820 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 14497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999458 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14497 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 31751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999458 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31751 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 23840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999458 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23840 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00010119931 73700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999458 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73700 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576671 39421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999457 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39421 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576307 12758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999456 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12758 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 12760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999456 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12760 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 13028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999456 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13028 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 13132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999456 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13132 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00010119931 87059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999456 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87059 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576307 61238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999456 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61238 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 60988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999456 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60988 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576496 35461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999454 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35461 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576481 21703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999454 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21703 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576307 58434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999453 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58434 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 52500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999453 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52500 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576395 40610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999453 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40610 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 40585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999453 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40585 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 35470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999453 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35470 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576307 58095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999453 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58095 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 52733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999453 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52733 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576395 46989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999453 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46989 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576307 58093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999453 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58093 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 58600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999453 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58600 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576481 29214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999452 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29214 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 47019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999452 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47019 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576671 74465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999452 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74465 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 69173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999451 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69173 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 69179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999451 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69179 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 34688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99945 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34688 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576307 34649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99945 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34649 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576395 61885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99945 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61885 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 61852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99945 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61852 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576307 34481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99945 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34481 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 34067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99945 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34067 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 45215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99945 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45215 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 44882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99945 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44882 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 34065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99945 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34065 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576635 13419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999449 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13419 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 13425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999449 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13425 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 39427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999448 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39427 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 64045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999448 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64045 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 64015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999448 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64015 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576155 73725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999447 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73725 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00010121508 7167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999446 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7167 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576496 52674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999444 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52674 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576481 55233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999443 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55233 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 25311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999443 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25311 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576307 69177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999442 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69177 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576481 46017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999442 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46017 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 5845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999442 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5845 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576671 21390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99944 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21390 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 23984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99944 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23984 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 17030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99944 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17030 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 17048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99944 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17048 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576307 43421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99944 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43421 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576496 40284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999438 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40284 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 34027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999438 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34027 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 34260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999438 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34260 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 34063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999438 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34063 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 34369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999438 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34369 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 34890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999438 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34890 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 34196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999438 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34196 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 34184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999438 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34184 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 34083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999438 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34083 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 34140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999438 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34140 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 34157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999438 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34157 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 34233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999438 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34233 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576368 45111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999438 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45111 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576496 34230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999438 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34230 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576368 55382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999438 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55382 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576496 34174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999438 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34174 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576481 7154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999437 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7154 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00003135371 48551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999437 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48551 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576496 46257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999437 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46257 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576355 76812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999434 0.0 10.0 0.0 229.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76812 1 Resveratrol (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 229.086 228.079 1 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 229.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H12O3 LUKBXSAWLPMMSZ-OWOJBTEDSA-N LUKBXSAWLPMMSZ Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576355 CCMSLIB00013576481 58182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999434 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58182 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 1316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999434 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1316 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576671 46983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999433 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46983 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 61322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999432 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61322 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 61325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999432 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61325 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 57105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999432 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57105 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576115 4595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999432 0.0 7.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4595 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576115 CCMSLIB00013576481 77968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999431 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77968 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576307 37675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999431 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37675 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576481 19487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999431 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19487 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576307 45881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999431 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45881 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 45615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999431 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45615 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 45613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999431 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45613 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576481 55547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999431 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55547 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576307 37858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999431 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37858 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 46032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999431 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46032 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576635 77150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99943 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77150 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 68782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99943 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68782 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 77157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99943 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77157 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576368 22041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999429 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22041 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576307 30558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999429 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30558 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 55438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999427 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55438 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 44819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999427 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44819 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 44870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999427 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44870 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 55431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999427 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55431 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576671 24766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999427 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24766 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576307 55570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999427 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55570 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 55387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999427 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55387 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576395 21758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999426 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21758 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 24774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999426 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24774 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 21738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999426 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21738 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00010121508 50998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999426 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50998 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576671 75661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999425 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75661 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 75221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999425 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75221 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 75822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999425 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75822 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 75997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999425 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75997 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 75223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999425 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75223 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 75656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999425 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75656 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 57272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999424 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57272 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 16503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999424 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16503 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 13418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999424 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13418 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 16497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999424 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16497 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 13424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999424 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13424 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576307 64039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999423 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64039 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 64122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999423 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64122 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 63864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999423 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63864 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005726877 32469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999423 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32469 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576307 63862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999423 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63862 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 20639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999423 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20639 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 20800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999423 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20800 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576496 32647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999423 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32647 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 2083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999422 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2083 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 2080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999422 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2080 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00003135371 24771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999422 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24771 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576368 61532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999421 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61532 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576395 46041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999421 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46041 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 37866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999421 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37866 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576368 13557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999421 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13557 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 21699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999421 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21699 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 40155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99942 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40155 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 34280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99942 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34280 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 34116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99942 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34116 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 34118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99942 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34118 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 34364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99942 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34364 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 40279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99942 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40279 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 45201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999418 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45201 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 86889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999415 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86889 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 6304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999415 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6304 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576307 71038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999411 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71038 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576481 26113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999409 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26113 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 66363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999409 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66363 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576395 23488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999408 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23488 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 50707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999408 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50707 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 23458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999408 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23458 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576481 61239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999404 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61239 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 13133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999404 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13133 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576496 204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999401 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_204 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576158 19809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9994 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19809 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576307 19731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9994 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19731 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 19628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9994 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19628 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 31778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9994 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31778 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 31954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9994 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31954 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 31729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9994 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31729 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 31787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9994 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31787 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00003135371 40711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999399 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40711 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00003135371 65643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999398 18.09927 7.0 0.0030059814 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65643 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576368 69564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999397 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69564 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 86300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999397 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86300 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576496 3513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999393 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3513 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 35467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999392 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35467 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 35462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999392 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35462 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 53466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999391 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53466 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 86860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999391 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86860 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576307 30923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999389 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30923 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576671 66992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999389 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66992 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 3695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999389 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3695 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 3697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999389 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3697 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 3990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999389 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3990 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 67236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999389 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67236 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 4132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999389 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4132 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576368 26821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999388 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26821 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576307 48455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999388 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48455 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576368 52265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999388 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52265 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576307 26544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999386 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26544 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576635 52663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999386 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52663 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576307 26810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999386 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26810 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 26542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999386 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26542 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 26721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999386 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26721 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 52029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999386 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52029 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576635 52671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999386 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52671 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576307 52184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999386 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52184 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576496 25315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999384 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25315 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 55237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999384 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55237 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 48460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999384 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48460 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 24649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999384 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24649 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 24772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999384 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24772 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 25071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999384 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25071 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 73435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999383 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73435 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 78786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999383 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78786 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 73442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999383 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73442 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576636 51249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99938 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51249 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 51256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99938 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51256 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576158 54837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999379 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54837 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00010119931 70464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999378 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70464 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576635 73441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999371 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73441 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576636 50495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999371 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50495 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00003135371 21395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999371 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21395 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576636 50500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999371 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50500 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576635 73434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999371 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73434 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 42292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999367 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42292 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 67893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999367 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67893 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576671 588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999367 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_588 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576368 3260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999365 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3260 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 44254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999365 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44254 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576496 27431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999365 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27431 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 70859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999365 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70859 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 55660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999365 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55660 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 27555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999365 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27555 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 27465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999365 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27465 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576636 70856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999365 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70856 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576496 27646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999365 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27646 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999364 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_907 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 1083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999364 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1083 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 1922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999364 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1922 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 1133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999364 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1133 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999364 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_871 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 1066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999364 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1066 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 1014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999364 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1014 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999364 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_948 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576661 24884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999364 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24884 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576496 1052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999364 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1052 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 1139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999364 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1139 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 1177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999364 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1177 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 1320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999364 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1320 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 58186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999364 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58186 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 1031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999364 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1031 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 54385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999362 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54385 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 30920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999361 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30920 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 30926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999361 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30926 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 52666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99936 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52666 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576481 47875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999359 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47875 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 86125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999359 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86125 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576307 72955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999357 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72955 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 10375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999357 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10375 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 10422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999357 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10422 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 73011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999357 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73011 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 10487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999357 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10487 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 10428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999357 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10428 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576635 30561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999355 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30561 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 30556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999355 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30556 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576307 57104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999354 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57104 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576671 41040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999352 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41040 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576346 68561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99935 3.22246 13.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68561 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00004691569 87748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99935 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87748 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576481 27644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999348 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27644 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576395 79235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999348 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79235 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00006679220 34845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999348 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34845 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00013576481 55658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999348 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55658 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576395 12179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999348 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12179 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 12162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999348 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12162 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 34906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999347 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34906 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 46258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999347 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46258 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 34932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999347 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34932 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576481 71795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999346 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71795 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 87814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999346 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87814 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576307 80503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999345 60.42139 7.0 0.011001587 182.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80503 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576395 57108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999344 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57108 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00010121508 72434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999342 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72434 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00003135371 84767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999341 18.09927 7.0 0.0030059814 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84767 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576635 21469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999341 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21469 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 21463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999341 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21463 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 44247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99934 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44247 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576307 35465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999339 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35465 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576395 30563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999337 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30563 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 86522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999336 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86522 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576158 70990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999335 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70990 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576307 51952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999335 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51952 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 51585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999335 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51585 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576635 23981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999335 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23981 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 68126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999335 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68126 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576307 74706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999335 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74706 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576635 23976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999335 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23976 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576307 75156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999335 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75156 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 75342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999335 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75342 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 74708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999335 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74708 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576481 75694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999331 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75694 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576671 16500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999331 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16500 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576481 32810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999331 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32810 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576635 196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99933 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_196 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 15718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99933 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15718 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99933 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_202 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 81562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999327 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81562 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 81178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999327 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81178 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 81303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999327 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81303 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 81126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999327 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81126 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 81573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999327 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81573 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 81585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999327 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81585 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 81696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999327 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81696 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 81502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999327 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81502 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 81525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999327 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81525 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 81268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999327 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81268 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 81206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999327 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81206 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 88151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999327 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88151 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 81566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999327 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81566 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 81356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999327 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81356 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00004691569 44580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999326 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44580 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576395 35178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999326 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35178 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 35153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999326 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35153 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 40714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999326 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40714 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576307 48721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999325 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48721 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576635 57275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999325 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57275 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 57270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999325 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57270 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 21082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999323 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21082 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00003135371 48120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999321 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48120 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00003135371 54390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99932 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54390 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576661 29640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999319 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29640 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576481 20801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999319 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20801 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 64124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999319 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64124 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 46985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999317 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46985 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576307 42975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999317 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42975 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 42977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999317 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42977 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 2964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999317 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2964 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 2747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999317 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2747 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 43273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999317 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43273 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 43430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999317 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43430 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00010119931 37332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999316 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37332 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576481 51953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999316 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51953 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 75343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999316 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75343 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00003135371 37661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999313 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37661 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576395 58486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999311 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58486 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 7022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999311 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7022 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 6989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999311 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6989 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00003135371 16505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999307 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16505 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576307 27209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999306 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27209 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 27458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999306 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27458 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 27207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999306 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27207 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 27561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999306 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27561 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00003135371 81041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999306 18.09927 7.0 0.0030059814 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81041 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00003135371 68781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999306 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68781 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576307 37907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999306 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37907 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 38134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999306 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38134 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00006679220 83895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999305 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83895 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00013576307 48115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999303 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48115 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005726877 86642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999301 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86642 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576496 43287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9993 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43287 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999298 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_197 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00003135371 12280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999295 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12280 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00003135371 51258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999293 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51258 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576307 54993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999293 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54993 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 66630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999292 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66630 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 66514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999292 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66514 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 66516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999292 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66516 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 66686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999292 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66686 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 87701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999292 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87701 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 87792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999292 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87792 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00003135371 58060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999291 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58060 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576395 18620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999287 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18620 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 18660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999287 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18660 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 57578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999287 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57578 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00003135371 63477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999287 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63477 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576671 58055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999287 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58055 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576307 986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999286 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_986 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 1194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999286 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1194 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 58060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999286 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58060 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 1313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999286 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1313 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 58180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999286 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58180 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999286 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_984 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576492 4572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999286 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4572 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013004501 42649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999284 6.51901 10.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42649 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576496 12943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999284 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12943 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 1182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999284 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1182 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 13013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999284 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13013 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 12970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999284 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12970 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 13063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999284 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13063 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576307 66515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999272 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66515 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 87793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999272 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87793 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 66517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999272 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66517 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 87702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999272 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87702 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 66631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999272 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66631 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 66687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999272 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66687 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576496 39595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999271 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39595 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 27491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99927 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27491 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 27181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99927 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27181 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 27362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99927 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27362 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 38959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99927 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38959 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 27230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99927 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27230 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00010119931 41753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999268 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41753 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576155 44461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999266 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44461 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00013576395 61172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999266 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61172 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 20909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999266 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20909 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 61243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999264 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61243 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 13137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999264 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13137 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 12959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999264 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12959 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 12960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999264 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12960 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576307 52667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999262 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52667 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 48166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999259 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48166 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 25629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999259 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25629 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576635 45200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999255 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45200 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 45194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999255 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45194 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00005464296 32548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999248 0.0 6.0 0.0 162.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32548 1 AMINOADIPATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.076 161.069 1 542-32-5 NC(CCCC(O)=O)C(O)=O """InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)""" 1 Positive GNPS-MSMLS 162.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H11NO4 OYIFNHCXNCRBQI-UHFFFAOYSA-N OYIFNHCXNCRBQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464296 CCMSLIB00013576395 65645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999248 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65645 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 85549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999248 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85549 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 85593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999248 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85593 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 46249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999247 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46249 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 46254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999247 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46254 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 13057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999244 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13057 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576481 32643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999242 5.6637 8.0 0.0009918213 175.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32643 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576635 56325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99924 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56325 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 56323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99924 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56323 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 42062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999239 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42062 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 58599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999238 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58599 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 58092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999238 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58092 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 52499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999238 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52499 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 58094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999238 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58094 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 52732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999238 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52732 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 58433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999238 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58433 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576481 34650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999237 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34650 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 45216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999237 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45216 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576395 20001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999236 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20001 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 19979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999236 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19979 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 42305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999236 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42305 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576395 65946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999236 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65946 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576307 23224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999234 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23224 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 42501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999234 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42501 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 23222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999234 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23222 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 23509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999234 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23509 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 23416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999234 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23416 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 42380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999234 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42380 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576481 86885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999233 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86885 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 6300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999233 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6300 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576635 61476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999231 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61476 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 61471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999231 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61471 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576481 48167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999229 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48167 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 25630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999229 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25630 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576307 10429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999227 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10429 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 10376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999227 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10376 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 73012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999227 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73012 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 10423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999227 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10423 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 10488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999227 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10488 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 72956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999227 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72956 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576671 46952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999225 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46952 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00003135371 16394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999221 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16394 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576115 86724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999217 5.08431 7.0 0.0010070801 198.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86724 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576115 CCMSLIB00013576395 35500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999215 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35500 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 35451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999215 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35451 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 41048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999215 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41048 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 25317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999215 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25317 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 55239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999215 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55239 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576492 43746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999211 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43746 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576368 10491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99921 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10491 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 73091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99921 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73091 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 10371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99921 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10371 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 10285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99921 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10285 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576492 51916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999209 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51916 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576496 69798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999208 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69798 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576671 63472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999205 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63472 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576661 82506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999203 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82506 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013004501 84448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999202 6.51901 10.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84448 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576671 48546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999198 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48546 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999197 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_945 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999197 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_992 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 3192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999197 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3192 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576307 68556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999195 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68556 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999195 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68216 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 29114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999195 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29114 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 29116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999195 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29116 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 29731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999195 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29731 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 29552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999195 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29552 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00010119931 69259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999192 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69259 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576307 30191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999191 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30191 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 45625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999191 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45625 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 18989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999191 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18989 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 18455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999191 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18455 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 80055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999191 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80055 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 80491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999191 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80491 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 46207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999191 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46207 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 45623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999191 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45623 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 18453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999191 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18453 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 30463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999191 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30463 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 19218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999191 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19218 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 46013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999191 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46013 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576496 28910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999186 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28910 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 28966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999186 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28966 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 47023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999186 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47023 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 29093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999186 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29093 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 29218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999186 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29218 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 68128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999184 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68128 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 53455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999184 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53455 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 53423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999184 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53423 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005726877 53501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999181 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53501 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576671 26111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999177 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26111 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 26353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999177 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26353 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 26395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999177 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26395 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 66382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999177 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66382 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 66362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999177 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66362 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 26348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999177 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26348 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 61414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999176 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61414 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576492 4875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999176 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4875 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576395 2302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999175 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2302 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 63547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999175 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63547 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 63509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999175 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63509 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 40384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999175 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40384 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 40341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999175 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40341 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 43824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999175 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43824 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576343 49984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999173 0.0 7.0 0.0 170.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49984 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00013576307 5667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999169 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5667 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 5257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999169 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5257 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 45759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999169 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45759 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 46015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999169 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46015 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 5259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999169 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5259 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 5841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999169 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5841 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576492 72348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999168 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72348 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576661 44219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999168 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44219 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013004501 48286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999167 6.51901 10.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48286 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576492 42891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999167 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42891 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576492 49326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999166 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49326 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576395 20911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999164 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20911 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 81387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999164 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81387 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576386 32476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999159 0.0 7.0 0.0 265.111 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32476 1 Thiamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 265.111 264.104 1 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 265.111 UPDATE-SINGLE-ANNOTATED-GOLD Gold JZRWCGZRTZMZEH-UHFFFAOYSA-N JZRWCGZRTZMZEH Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576386 CCMSLIB00003740025 88092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999158 0.0 9.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_88092 1 Arginine LC-ESI Orbitrap Commercial Tie-Jun Ling Jing-Jing Wang M+H 175.119 0.0 1 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive GNPS-LIBRARY 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003740025 CCMSLIB00013576492 5483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999158 6.21225 7.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5483 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576395 41963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999152 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41963 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 71185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999152 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71185 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 41925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999152 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41925 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00003134760 12275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999151 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12275 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00013576492 4598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999145 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4598 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576492 4975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999144 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4975 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00003134760 54955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999143 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54955 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00003134760 24828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999143 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24828 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00003134760 25310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999143 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25310 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00003134760 24826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999143 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24826 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00003134760 25176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999143 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25176 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00003134760 55232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999143 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55232 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00010121508 56033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99914 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56033 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576395 86524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999139 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86524 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 78969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999139 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78969 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 78986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999139 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78986 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576481 43433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999133 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43433 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 2966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999133 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2966 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576154 65898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999126 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65898 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576492 4656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999125 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4656 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576395 23727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999125 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23727 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 23763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999125 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23763 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 54392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999125 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54392 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576492 4653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999125 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4653 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576307 86733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999122 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86733 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 6299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999122 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6299 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 5956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999122 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5956 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 86884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999122 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86884 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 86380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999122 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86380 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 86382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999122 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86382 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 52700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999114 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52700 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 36478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999114 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36478 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 52921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999114 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52921 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 36372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999114 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36372 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 36111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999114 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36111 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 36109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999114 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36109 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576481 57680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999113 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57680 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00003135371 74469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999113 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74469 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576395 71184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999108 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71184 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 41962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999108 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41962 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 41924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999108 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41924 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576492 74013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999107 6.21225 7.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74013 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576492 4677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999107 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4677 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013004501 12603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9991 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12603 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576636 48548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999098 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48548 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 48543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999098 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48543 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576671 51348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999097 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51348 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 71669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999097 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71669 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 71651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999097 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71651 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 54192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999097 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54192 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576307 57576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999093 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57576 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 48852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999093 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48852 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 57839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999093 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57839 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 57574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999093 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57574 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 57380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999093 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57380 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 49019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999093 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49019 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576492 62691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999092 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62691 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00003134760 54135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999091 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54135 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00003135371 48461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999089 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48461 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576307 18917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999088 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18917 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 19484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999088 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19484 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 18915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999088 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18915 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 77674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999088 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77674 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 77966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999088 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77966 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 19308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999088 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19308 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013004501 48826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999087 6.51901 10.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48826 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010119931 58444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99908 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58444 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576492 4994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999079 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4994 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576671 59063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999076 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59063 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576368 66454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999075 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66454 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 26325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999075 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26325 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 26398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999075 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26398 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 26522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999075 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26522 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576395 10957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999073 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10957 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 78793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999073 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78793 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 10939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999073 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10939 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 88152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999061 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88152 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 81127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999061 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81127 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 39097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99906 6.51901 10.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39097 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576395 73017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999057 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73017 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576595 70986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999057 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70986 1 histidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 156.077 155.069 1 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576595 CCMSLIB00013576635 16387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999057 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16387 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 16393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999057 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16393 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 10382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999057 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10382 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576492 5788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999055 6.21225 7.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5788 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576492 5587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999055 6.21225 7.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5587 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576481 34365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999052 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34365 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 40280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999052 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40280 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576395 85495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99905 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85495 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 52675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99905 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52675 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 85533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99905 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85533 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576155 4796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999046 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4796 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00010119931 40271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999042 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40271 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576154 66215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999041 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66215 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00005726877 48431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99904 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48431 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00004691569 57670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99904 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57670 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576307 68459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999039 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68459 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999039 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68115 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999039 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68635 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 85725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999039 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85725 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 85529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999039 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85529 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.999039 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68113 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005726877 64419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999033 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64419 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576635 41045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99903 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41045 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 41038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99903 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41038 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576748 87762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999026 0.0 7.0 0.0 265.111 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87762 1 Thiamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 265.111 264.104 1 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 265.111 UPDATE-SINGLE-ANNOTATED-GOLD Gold JZRWCGZRTZMZEH-UHFFFAOYSA-N JZRWCGZRTZMZEH Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576748 CCMSLIB00005726877 44551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999024 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44551 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00010119931 54056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99902 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54056 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576307 46031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999018 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46031 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 45880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999018 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45880 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 45612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999018 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45612 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 37857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999018 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37857 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 37674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999018 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37674 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 45614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.999018 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45614 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576671 23401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999014 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23401 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00010119931 40615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99901 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40615 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576661 50131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.999008 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50131 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576636 4577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.999007 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4577 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00010119931 54027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.999006 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54027 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576635 30958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999004 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30958 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 30964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.999004 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30964 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576492 5380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.998998 6.21225 7.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5380 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00003134760 43819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998993 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43819 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00013576670 60256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99899 6.00904 10.0 0.0009918213 165.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60256 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576670 CCMSLIB00005726877 70887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99899 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70887 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576670 22038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99899 6.00904 10.0 0.0009918213 165.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22038 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576670 CCMSLIB00013576395 55360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998986 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55360 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 44250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998986 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44250 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 55390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998986 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55390 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00010119931 87343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998969 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87343 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576395 44876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998968 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44876 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 55393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998968 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55393 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00010121508 69854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998968 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69854 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576671 71039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998966 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71039 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576306 66126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998965 0.0 9.0 0.0 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66126 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576306 CCMSLIB00013576307 50983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998964 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50983 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 50981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998964 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50981 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 51327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998964 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51327 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 51463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998964 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51463 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 79522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998964 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79522 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 79227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998964 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79227 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576395 19737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998963 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19737 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 31736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998963 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31736 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 46481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998961 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46481 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576492 4593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.998956 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4593 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576661 50132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998949 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50132 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576307 8615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998948 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8615 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 8214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998948 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8214 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 30310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998948 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30310 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 8484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998948 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8484 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 8216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998948 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8216 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 30494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998948 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30494 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576395 69580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998945 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69580 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 77162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998945 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77162 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 69606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998945 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69606 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 13420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998944 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13420 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576481 77179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998939 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77179 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 2523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998939 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2523 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576661 23638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998932 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23638 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013004501 19965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998932 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19965 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005726877 44340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998928 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44340 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576395 28364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998927 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28364 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 28410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998927 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28410 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 46483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998927 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46483 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 37014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998921 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37014 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576395 61421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998912 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61421 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 4913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998912 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4913 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 4896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998912 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4896 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005726877 44203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998905 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44203 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576671 35456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9989 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35456 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013004501 64882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998897 6.51901 10.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64882 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00003134760 59379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998892 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59379 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00013576671 38255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998887 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38255 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576661 23655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998886 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23655 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576395 43599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998885 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43599 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 43626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998885 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43626 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 13428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998885 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13428 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 43284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998884 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43284 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 43278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998884 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43278 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 11616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998878 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11616 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 68775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998872 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68775 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 68780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998872 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68780 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013004501 56356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998866 6.51901 10.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56356 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576635 40704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998858 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40704 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 40710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998858 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40710 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013004501 24986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998857 6.51901 10.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24986 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576644 42355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998851 3.57616 15.0 0.0009765625 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42355 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00013576671 34680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99885 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34680 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 65937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998849 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65937 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 65942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998849 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65942 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576368 50482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998846 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50482 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 80494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998846 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80494 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 58478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998841 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58478 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576635 54189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998838 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54189 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 54183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998838 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54183 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576671 87982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998837 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87982 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00003134760 65939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998835 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65939 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00010119931 15883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998833 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15883 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00005726877 22120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998827 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22120 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576234 84762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998824 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84762 1 histidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 156.077 155.069 1 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576234 CCMSLIB00013576234 24490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998822 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24490 1 histidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 156.077 155.069 1 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576234 CCMSLIB00013576395 35729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99882 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35729 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576189 23884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998819 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23884 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013004501 77867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998803 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77867 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576491 65922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998792 0.0 9.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65922 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576635 39418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99878 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39418 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 39424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99878 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39424 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576234 16450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998776 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16450 1 histidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 156.077 155.069 1 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576234 CCMSLIB00013576281 51321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998771 0.0 15.0 0.0 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51321 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576395 64128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998766 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64128 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 20805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998766 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20805 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 49513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998765 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49513 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005726877 58533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998752 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58533 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576368 2641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998749 0.0 7.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2641 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 77519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998749 0.0 7.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77519 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013004501 20238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998745 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20238 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010121508 68771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998744 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68771 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013004501 22479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998738 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22479 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576395 30968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99872 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30968 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 18751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99872 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18751 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 18791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99872 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18791 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576234 55762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998707 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55762 1 histidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 156.077 155.069 1 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576234 CCMSLIB00013004501 65600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9987 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65600 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 6710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9987 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6710 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576635 4988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998699 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4988 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 4981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998699 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4981 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 13064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998697 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13064 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 1183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998697 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1183 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 85989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998693 6.51901 10.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85989 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576307 41927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998688 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41927 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 42288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998688 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42288 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 67891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998688 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67891 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 67724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998688 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67724 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 41925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998688 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41925 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 42174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998688 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42174 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005726877 37187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998686 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37187 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013004501 442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998685 6.51901 10.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_442 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00006416147 56147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998684 3.22245 13.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56147 1 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(=O)C(OC=2C=C(O)C=C(O)C12)C3=CC=C(O)C(O)=C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,15-19H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 UMVWYQXKBPJMOF-UHFFFAOYSA-N UMVWYQXKBPJMOF Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416147 CCMSLIB00013576395 23781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998684 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23781 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 16507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998684 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16507 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 23756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998684 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23756 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 56657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99868 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56657 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576395 66367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99868 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66367 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 26117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99868 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26117 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 41225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998666 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41225 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 24372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998663 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24372 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005726877 4181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99866 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4181 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576368 67211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998658 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67211 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 87978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998658 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87978 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576234 4575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.99865 6.35469 6.0 0.0009918213 156.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4575 1 histidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 156.077 155.069 1 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576234 CCMSLIB00013576492 38 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99865 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013004501 18717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998645 0.0 9.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18717 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 12869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998639 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12869 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576395 63792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99863 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63792 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 58061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99863 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58061 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 63776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99863 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63776 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 35131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998629 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35131 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 30929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998629 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30929 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 35156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998629 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35156 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576644 85414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998616 0.0 15.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85414 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00013576368 55718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998611 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55718 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 27765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998611 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27765 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00003134710 76283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998609 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76283 1 Spectral Match to L-Methionine from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 150.058 0.0 1 63683 3 Positive GNPS-NIST14-MATCHES 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134710 CCMSLIB00003134710 76286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998609 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76286 1 Spectral Match to L-Methionine from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 150.058 0.0 1 63683 3 Positive GNPS-NIST14-MATCHES 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134710 CCMSLIB00013576492 4952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.998608 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4952 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013004501 77765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998606 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77765 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576753 7216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998606 0.0 13.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7216 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576753 CCMSLIB00013004501 35423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998602 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35423 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576307 69794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9986 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69794 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 3696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998595 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3696 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 66993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998595 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66993 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 3991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998595 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3991 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 3698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998595 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3698 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 67237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998595 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67237 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 4133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998595 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4133 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576669 83955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99859 6.00907 6.0 0.0009918213 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83955 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.054 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576669 CCMSLIB00013576395 86129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998583 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86129 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 47879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998583 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47879 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00010119931 49834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998582 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49834 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013004501 56395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99857 0.0 9.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56395 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576661 44218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998568 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44218 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576492 25061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998564 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25061 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00010121508 52549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998549 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52549 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576395 43092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99854 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43092 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 66823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99854 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66823 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 85127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99854 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85127 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576395 43072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99854 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43072 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 8565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998539 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8565 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 40081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998525 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40081 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005726492 53499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998524 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53499 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576635 78790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998522 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78790 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 78784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998522 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78784 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576748 64239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998515 3.79871 7.0 0.0010070801 265.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64239 1 Thiamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 265.111 264.104 1 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 265.111 UPDATE-SINGLE-ANNOTATED-GOLD Gold JZRWCGZRTZMZEH-UHFFFAOYSA-N JZRWCGZRTZMZEH Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576748 CCMSLIB00005726877 24398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998511 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24398 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576182 55288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998507 0.0 7.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55288 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00013576395 24773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998506 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24773 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 21737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998506 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21737 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 21757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998506 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21757 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 87981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998505 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87981 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 29478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998504 6.51901 10.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29478 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 85291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998499 0.0 9.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85291 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 47030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998497 6.51901 10.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47030 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00003740033 32468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998495 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32468 1 Methionine LC-ESI Orbitrap Commercial Tie-Jun Ling Jing-Jing Wang M+H 150.058 150.058 1 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) 3 Positive GNPS-LIBRARY 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-UHFFFAOYSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003740033 CCMSLIB00003740033 32464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998495 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32464 1 Methionine LC-ESI Orbitrap Commercial Tie-Jun Ling Jing-Jing Wang M+H 150.058 150.058 1 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) 3 Positive GNPS-LIBRARY 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-UHFFFAOYSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003740033 CCMSLIB00013576635 44185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998492 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44185 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 44190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998492 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44190 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 54382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998472 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54382 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 54387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998472 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54387 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576189 49847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998469 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49847 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 49845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998469 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49845 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576635 7169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998468 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7169 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 7176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998468 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7176 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00005726492 37184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998467 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37184 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013004501 26575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998461 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26575 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 1723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998459 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1723 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576154 16471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998444 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16471 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00010121888 87452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998443 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87452 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00010121888 32470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998443 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32470 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00013004501 11250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998442 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11250 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 58490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998437 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58490 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576661 33716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998432 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33716 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00005726492 54026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998427 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54026 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00005726492 64317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998418 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64317 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00010121508 73687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998416 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73687 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576635 51250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998414 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51250 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013004501 5166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998414 6.51901 10.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5166 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576635 51257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998414 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51257 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013004501 55020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99841 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55020 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010119931 16495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99841 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16495 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00006377676 55096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998406 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55096 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377676 CCMSLIB00013004501 60504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998403 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60504 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010121888 79321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998395 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79321 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00013576189 23123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998394 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23123 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00003135371 41047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998394 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41047 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00010121508 15862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998393 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15862 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013004501 519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998393 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_519 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576395 22213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998381 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22213 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 22187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998381 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22187 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 55000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998381 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55000 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 35984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99838 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35984 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 44281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998357 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44281 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00003134760 70974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998352 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70974 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00013576636 47190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998347 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47190 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00010119931 28972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998346 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28972 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576182 60552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998346 0.0 7.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60552 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00013576395 58487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998344 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58487 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 6990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998344 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6990 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 7023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998344 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7023 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576718 24889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998343 0.0 18.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24889 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00013576395 69960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99834 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69960 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 69977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99834 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69977 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 74471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99834 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74471 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 70784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998336 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70784 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 58980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998336 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58980 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 85463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998331 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85463 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 85480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998331 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85480 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 23408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998331 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23408 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 50999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99833 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50999 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576182 54913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998324 0.0 7.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54913 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00013576492 5381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.998321 6.21225 7.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5381 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576395 63479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998318 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63479 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 68484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998318 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68484 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 68500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998318 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68500 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005726492 49833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998307 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49833 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576395 2527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998304 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2527 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 2502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998304 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2502 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 69898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998297 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69898 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 21576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99829 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21576 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576386 34922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998285 3.79871 7.0 0.0010070801 265.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34922 1 Thiamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 265.111 264.104 1 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 265.111 UPDATE-SINGLE-ANNOTATED-GOLD Gold JZRWCGZRTZMZEH-UHFFFAOYSA-N JZRWCGZRTZMZEH Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576386 CCMSLIB00013576395 78794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998284 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78794 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 10958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998284 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10958 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 10940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998284 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10940 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576154 79876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998277 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79876 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00003740025 12606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998274 0.0 9.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12606 1 Arginine LC-ESI Orbitrap Commercial Tie-Jun Ling Jing-Jing Wang M+H 175.119 0.0 1 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive GNPS-LIBRARY 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003740025 CCMSLIB00013004501 43707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998268 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43707 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005726877 40277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998265 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40277 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013004501 3158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998261 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3158 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005726877 64483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998254 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64483 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00003137138 54140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998254 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54140 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576395 48121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998222 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48121 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 26996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998222 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26996 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 26981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998222 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26981 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005726877 46579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998222 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46579 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576395 11290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998216 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11290 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 11325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998216 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11325 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 39598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998216 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39598 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 26874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998208 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26874 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576635 296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998207 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_296 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 24586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998207 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24586 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998207 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_302 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 76332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998207 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76332 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576644 42898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998204 3.57616 15.0 0.0009765625 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42898 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00013576661 49 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998201 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013641074 5200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998196 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5200 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 45693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998196 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45693 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 5971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998196 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5971 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 5014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998196 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5014 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 6100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998196 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6100 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 5484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998196 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5484 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 5077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998196 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5077 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 6222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998196 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6222 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 46318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998196 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46318 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 45839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998196 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45839 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 45858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998196 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45858 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 5432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998196 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5432 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013576635 58481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998193 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58481 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 58476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998193 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58476 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00003135371 76650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998193 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76650 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576395 80199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998183 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80199 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 80336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998183 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80336 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 50397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998183 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50397 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 80198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998183 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80198 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00003135371 72117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998181 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72117 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576492 22685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998169 6.21225 7.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22685 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576644 37782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998168 0.0 15.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37782 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00013576661 28932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998156 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28932 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576395 19224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998151 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19224 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 80497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998151 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80497 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00003134710 37183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99814 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37183 1 Spectral Match to L-Methionine from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 150.058 0.0 1 63683 3 Positive GNPS-NIST14-MATCHES 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134710 CCMSLIB00003134710 37186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99814 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37186 1 Spectral Match to L-Methionine from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 150.058 0.0 1 63683 3 Positive GNPS-NIST14-MATCHES 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134710 CCMSLIB00013576395 24255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998136 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24255 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 38261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998136 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38261 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 24276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998136 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24276 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576492 54535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998129 6.21225 7.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54535 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013004501 84687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998124 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84687 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576661 68265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998094 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68265 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00005726877 37316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998087 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37316 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576395 78987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998072 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78987 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 86525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998072 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86525 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 78970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998072 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78970 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00010122507 51015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99807 0.0 7.0 0.0 190.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51015 1 2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 190.05 0.0 1 O=C(O)c1cc(O)nc2ccccc12 """InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)""" 3 Positive BERKELEY-LAB 190.05 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H7NO3 MFSHNFBQNVGXJX-UHFFFAOYSA-N MFSHNFBQNVGXJX Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Anthranilic acid alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122507 CCMSLIB00005726492 70461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998064 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70461 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00005726877 24621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998056 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24621 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00013576343 55300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998056 5.92118 7.0 0.0010070801 170.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55300 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00010121888 39960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998054 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39960 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00010121888 7842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998054 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7842 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00013576182 50120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998052 0.0 7.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50120 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00003137444 20350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998046 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20350 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00013576395 66275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998039 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66275 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 21553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998039 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21553 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 66293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998039 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66293 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00003137138 43823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998037 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43823 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00005726877 8307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.998022 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8307 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00003136269 10345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99802 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10345 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 72655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99802 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72655 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576496 2505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998019 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2505 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 2395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998019 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2395 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 2290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998019 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2290 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 2234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998019 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2234 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 84405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.998019 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84405 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576189 65101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998014 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65101 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576496 79974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998009 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79974 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 80335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998009 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80335 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 80201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998009 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80201 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 80031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.998009 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80031 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 50396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.998009 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50396 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013004501 32612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.998003 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32612 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576644 12341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997989 0.0 14.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12341 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00003136269 42508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997987 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42508 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 23516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997987 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23516 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 15331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997982 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15331 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 83459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997982 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83459 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576189 65006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99798 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65006 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 65014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99798 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65014 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00006377894 61278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997973 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61278 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377894 CCMSLIB00005726492 79318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997967 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79318 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576635 66814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997966 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66814 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 66820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997966 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66820 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00006377736 50138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997965 0.0 15.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50138 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00003136269 68343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997957 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68343 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 68641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997957 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68641 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 68344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997957 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68344 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 85731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997957 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85731 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576395 55359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997946 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55359 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 55389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997946 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55389 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 44249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997946 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44249 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005726492 60684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997944 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60684 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576368 59059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997939 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59059 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 70993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997939 0.0 8.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70993 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576395 7158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99793 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7158 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 5561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997916 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5561 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 5849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997916 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5849 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 46021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997916 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46021 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 5027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997916 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5027 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 5185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997916 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5185 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 18361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18361 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 18707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18707 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 18948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18948 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 17932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17932 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 18833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18833 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 18173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18173 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 18281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18281 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 18537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18537 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 18814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18814 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 18635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18635 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 19223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19223 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 18580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18580 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 18670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18670 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 80496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997908 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80496 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00005726492 15882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997901 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15882 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576154 22683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997898 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22683 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576496 75697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997893 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75697 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 32598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997893 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32598 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 32362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997893 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32362 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 32251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997893 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32251 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 32813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997893 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32813 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00003136269 42299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997892 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42299 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 67900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997892 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67900 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576718 2047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997878 0.0 18.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2047 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00003136269 34655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997877 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34655 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 45221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997877 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45221 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576496 3527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997866 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3527 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 3882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997866 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3882 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 67241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997866 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67241 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 4138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997866 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4138 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 3633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997866 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3633 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 16780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997865 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16780 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00006416171 71454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99786 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71454 1 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(=O)C(OC=2C=C(O)C=C(O)C12)C3=CC=C(O)C(O)=C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,15-19H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 UMVWYQXKBPJMOF-UHFFFAOYSA-N UMVWYQXKBPJMOF Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416171 CCMSLIB00013576395 63777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997856 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63777 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 63793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997856 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63793 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 58062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997856 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58062 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005726492 12390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997856 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12390 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576158 37662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997855 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37662 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013004501 79482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997848 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79482 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576395 64239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997847 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64239 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 64255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997847 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64255 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 69800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997847 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69800 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 15330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997843 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15330 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 14987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997843 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14987 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 83458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997843 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83458 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 15166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997843 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15166 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 14913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997843 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14913 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00005726492 87341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997842 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87341 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00003136269 6560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997841 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6560 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 79620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997841 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79620 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576430 9705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997841 0.0 9.0 0.0 196.06 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9705 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00013576636 43285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99784 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43285 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 43279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99784 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43279 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013004501 11808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997839 6.51901 10.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11808 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576496 86640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86640 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 86331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86331 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 86888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86888 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 86224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86224 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 6303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997837 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6303 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00005726492 36187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997836 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36187 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00003136269 5997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997835 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5997 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 68913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997835 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68913 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576496 75015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99782 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75015 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 74853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99782 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74853 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 74578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99782 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74578 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 74910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99782 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74910 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 74633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99782 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74633 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 74279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99782 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74279 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 74810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99782 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74810 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 51956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99782 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51956 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 74500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99782 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74500 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 75116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99782 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75116 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00005726492 40614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99782 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40614 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576496 75346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99782 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75346 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 74771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99782 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74771 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 74876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99782 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74876 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 75026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99782 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75026 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013004501 25911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997819 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25911 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576496 35728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997818 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35728 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013004501 78265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997811 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78265 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 55504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997809 0.0 9.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55504 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005726492 69765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997807 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69765 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576496 38766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997807 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38766 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576661 65119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997803 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65119 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00005726492 8305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9978 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8305 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00005726492 44475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997793 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44475 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576496 34353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99779 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34353 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 45220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99779 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45220 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 33887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99779 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33887 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 33997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99779 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33997 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 34654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99779 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34654 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00003136269 34371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997786 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34371 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 40286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997786 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40286 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003137138 21089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997782 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21089 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576343 65914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997773 0.0 7.0 0.0 170.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65914 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00006679220 3258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99777 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3258 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00006679220 44251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99777 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44251 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00013576307 671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997765 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_671 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997765 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_693 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997765 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68298 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997765 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68248 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997765 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68244 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997765 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68210 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576182 42343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997754 0.0 7.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42343 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00013576386 37507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99775 3.79871 7.0 0.0010070801 265.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37507 1 Thiamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 265.111 264.104 1 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 265.111 UPDATE-SINGLE-ANNOTATED-GOLD Gold JZRWCGZRTZMZEH-UHFFFAOYSA-N JZRWCGZRTZMZEH Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576386 CCMSLIB00003136269 84406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997748 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84406 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 2506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997748 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2506 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 52930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997737 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52930 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 36487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997737 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36487 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576496 52927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997732 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52927 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00003135371 70976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997732 18.09927 7.0 0.0030059814 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70976 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013576496 36484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997732 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36484 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 36299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997732 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36299 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 36061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997732 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36061 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 35982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997732 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35982 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00003136269 1120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99773 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1120 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576496 50819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99773 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50819 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00003136269 23846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99773 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23846 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576496 51213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99773 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51213 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 50922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99773 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50922 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 51469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99773 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51469 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 79527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99773 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79527 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00005726492 37314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997728 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37314 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576395 26833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997723 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26833 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 37664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997723 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37664 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 26853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997723 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26853 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 24620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99772 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24620 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 24623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99772 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24623 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 24585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99772 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24585 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 24592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99772 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24592 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00005464188 86437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99772 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86437 1 CITRULLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 176.103 175.096 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 1 Positive GNPS-MSMLS 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464188 CCMSLIB00013576496 76331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99772 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76331 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 41811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997712 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41811 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 41887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997712 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41887 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 67898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997712 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67898 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 42000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997712 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42000 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 41958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997712 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41958 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 42012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997712 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42012 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 41851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997712 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41851 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 41974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997712 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41974 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 42084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997712 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42084 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 42090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997712 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42090 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 42145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997712 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42145 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 42035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997712 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42035 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 42297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997712 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42297 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 41666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997712 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41666 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 12713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997705 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12713 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 13136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997705 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13136 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 12613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997705 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12613 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 12963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997705 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12963 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 61242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997705 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61242 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00005726492 73698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997698 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73698 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013004501 78587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997679 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78587 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00003137444 1319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997672 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1319 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00005885093 47191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997669 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47191 1 Tyrosine - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 1 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885093 CCMSLIB00013576395 26815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997668 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26815 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 52189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997668 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52189 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 42187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997645 0.0 9.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42187 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 52183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99764 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52183 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005726492 88091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997635 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_88091 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576635 48454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997634 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48454 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 48459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997634 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48459 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00003137138 46480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997622 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46480 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00003136269 49027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997618 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49027 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 57389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997618 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57389 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 75699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997613 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75699 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 32815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997613 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32815 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576395 7840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997611 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7840 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 7818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997611 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7818 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 16396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997611 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16396 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00004691569 61311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997599 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61311 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00003136269 47024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997592 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47024 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 29219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997592 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29219 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576496 57577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997592 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57577 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013004501 71635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997581 0.0 8.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71635 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005885033 44595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997579 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44595 1 Phenylalanine - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 166.086 0.0 1 63-91-2 N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 1 Positive GNPS-LIBRARY 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885033 CCMSLIB00003136269 58606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997573 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58606 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 52739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997573 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52739 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576158 79234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997568 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79234 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576395 27904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997551 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27904 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 44194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997551 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44194 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 27943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997551 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27943 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576644 82505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997535 3.57616 15.0 0.0009765625 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82505 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00003136269 38961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99753 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38961 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 27493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99753 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27493 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576644 40769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997526 0.0 14.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40769 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00003136269 79530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997524 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79530 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 51472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997524 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51472 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576661 74998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997523 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74998 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00006416241 32906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997516 0.0 15.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32906 1 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(=O)C(OC=2C=C(O)C=C(O)C12)C3=CC=C(O)C(O)=C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,15-19H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 UMVWYQXKBPJMOF-UHFFFAOYSA-N UMVWYQXKBPJMOF Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416241 CCMSLIB00013004501 16441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997514 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16441 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576492 66829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997508 6.21225 7.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66829 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00003136269 34807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997503 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34807 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 65959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997503 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65959 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00005726492 69727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997502 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69727 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00003136269 19810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997499 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19810 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00005885033 70051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997494 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70051 1 Phenylalanine - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 166.086 0.0 1 63-91-2 N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 1 Positive GNPS-LIBRARY 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885033 CCMSLIB00013004501 22414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997488 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22414 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00003134710 77366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997486 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77366 1 Spectral Match to L-Methionine from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 150.058 0.0 1 63683 3 Positive GNPS-NIST14-MATCHES 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134710 CCMSLIB00003134710 77363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997486 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77363 1 Spectral Match to L-Methionine from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 150.058 0.0 1 63683 3 Positive GNPS-NIST14-MATCHES 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134710 CCMSLIB00013004501 27114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997483 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27114 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00003137138 44248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99747 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44248 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576281 51925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997463 0.0 14.0 0.0 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51925 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576644 64026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997461 0.0 15.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64026 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00013576496 901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997449 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_901 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997449 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_819 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997449 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_749 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997449 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_652 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997449 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_839 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997449 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_554 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997449 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_611 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 1119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997449 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1119 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 23845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997449 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23845 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997449 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_910 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997449 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_968 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997449 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_806 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997449 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_393 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997449 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_778 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00010121887 41754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997445 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41754 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121887 CCMSLIB00005726492 8520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997445 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8520 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576661 9720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997437 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9720 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576307 84319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99742 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84319 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 2431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99742 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2431 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 2501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99742 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2501 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 2307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99742 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2307 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 2309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99742 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2309 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 84401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99742 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84401 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576496 76802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997415 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76802 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00003136269 19180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997415 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19180 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576496 77182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997415 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77182 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 2526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997415 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2526 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 77011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997415 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77011 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00003136269 77973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997415 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77973 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576496 76725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997415 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76725 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00003136269 19492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997415 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19492 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 19181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997415 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19181 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576307 86756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997409 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86756 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 53410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997409 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53410 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 53284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997409 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53284 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 86858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997409 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86858 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 53463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997409 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53463 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 53282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997409 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53282 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013004501 82814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997407 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82814 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00004691569 73090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997406 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73090 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 10370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997406 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10370 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013641480 47254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.997405 3.26804 10.0 0.0010070801 308.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47254 1 3-hydroxybutyroyl tryptophan [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 308.16 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 308.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641480 CCMSLIB00013641480 26454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997405 3.26804 10.0 0.0010070801 308.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26454 1 3-hydroxybutyroyl tryptophan [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 308.16 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 308.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641480 CCMSLIB00013641480 51983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997405 3.26804 10.0 0.0010070801 308.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51983 1 3-hydroxybutyroyl tryptophan [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 308.16 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 308.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641480 CCMSLIB00013641480 47653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.997405 3.26804 10.0 0.0010070801 308.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47653 1 3-hydroxybutyroyl tryptophan [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 308.16 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 308.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641480 CCMSLIB00013641480 52026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997405 3.26804 10.0 0.0010070801 308.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52026 1 3-hydroxybutyroyl tryptophan [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 308.16 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 308.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641480 CCMSLIB00013641480 26538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997405 3.26804 10.0 0.0010070801 308.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26538 1 3-hydroxybutyroyl tryptophan [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 308.16 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 308.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641480 CCMSLIB00013576496 71814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997393 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71814 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576481 8617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997391 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8617 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 30495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997391 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30495 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576496 27393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997384 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27393 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 38138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997384 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38138 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 27172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997384 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27172 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 27099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997384 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27099 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 27565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997384 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27565 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 51259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997379 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51259 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00005464138 80489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997371 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80489 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00005464138 19216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997371 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19216 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00013004501 63068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997368 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63068 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 14512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997366 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14512 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576671 55764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997357 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55764 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00005726492 44791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997354 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44791 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576395 8210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997351 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8210 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 11622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997351 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11622 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 8186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997351 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8186 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576661 83601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99735 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83601 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576644 38952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99734 0.0 14.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38952 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00013576496 87987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997328 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87987 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576368 81113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997327 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81113 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 87 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997327 5.60028 8.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013004501 72556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997319 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72556 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576125 44523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997319 2.19306 18.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44523 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00005726492 54055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997315 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54055 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00004691569 87802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997315 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87802 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576395 86864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997297 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86864 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 53470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997297 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53470 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005726492 48090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99729 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48090 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576182 86430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997281 0.0 7.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86430 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00006679220 38278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99728 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38278 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00006679220 27782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99728 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27782 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00013576671 81201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997279 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81201 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 81498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997279 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81498 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 87912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997279 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87912 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 35177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997279 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35177 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 81121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997279 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81121 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 81219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997279 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81219 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 35152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997279 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35152 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 40713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997279 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40713 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576671 88147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997279 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88147 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 26519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997278 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26519 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 52188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997278 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52188 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 26457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997278 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26457 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 26814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997278 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26814 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 26678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997278 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26678 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576437 52872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997258 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52872 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576437 CCMSLIB00013576437 52868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997258 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52868 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576437 CCMSLIB00013576496 76649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997255 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76649 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 54142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997253 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54142 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576492 50010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997241 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50010 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013004501 75148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997239 0.0 8.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75148 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576307 70694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997235 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70694 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 70516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997235 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70516 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 70779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997235 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70779 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 70514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997235 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70514 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 58975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997235 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58975 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 58800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997235 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58800 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005726492 69853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997232 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69853 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576661 49829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997229 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49829 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576671 31977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997224 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31977 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00005726492 32465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997223 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32465 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00003136269 8621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997219 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8621 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 30499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997219 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30499 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 75828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997213 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75828 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 76003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997213 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76003 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576182 65903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997212 0.0 7.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65903 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00013576671 73436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997209 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73436 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 65506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997207 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65506 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 65492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997207 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65492 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 27350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997207 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27350 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576492 5596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.997205 6.21225 7.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5596 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00005726492 37475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997201 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37475 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576182 64348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997199 6.53583 7.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64348 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00003136269 83006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997196 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83006 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 48786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997196 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48786 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013004501 79848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997176 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79848 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576281 33715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997172 3.57617 15.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33715 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576644 56646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997161 0.0 15.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56646 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00003137138 86523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997161 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86523 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576914 43008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997161 0.0 15.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43008 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576914 CCMSLIB00013004501 50197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997157 0.0 8.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50197 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576671 27643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997152 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27643 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 27582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997152 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27582 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 27482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997152 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27482 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 55551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997152 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55551 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 55657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997152 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55657 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 27484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997152 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27484 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 51354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997142 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51354 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00004691569 70039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997133 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70039 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00006377994 32110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997118 0.0 12.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32110 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377994 CCMSLIB00013576307 6032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997116 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6032 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 6027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997116 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6027 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 5991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997116 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5991 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 6143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997116 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6143 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997116 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68908 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997116 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68851 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576496 70647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997114 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70647 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 70783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997114 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70783 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 70437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997114 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70437 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 70490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997114 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70490 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576496 58979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997114 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58979 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00005726492 24396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997103 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24396 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00004691569 41771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997096 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41771 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 68147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997096 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68147 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576395 77183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997095 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77183 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 2527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997095 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2527 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 30927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.997095 6.06361 8.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30927 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576635 68120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99709 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68120 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 68125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99709 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68125 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013004501 10190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997084 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10190 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576496 74470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997071 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74470 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576395 31009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997068 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31009 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 31039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997068 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31039 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 33975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997068 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33975 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00006679220 10331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997063 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10331 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00006679220 72661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997063 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72661 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00010121888 78853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99706 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78853 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00013576671 71791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99706 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71791 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576307 24595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997059 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24595 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 24580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997059 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24580 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 76299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997059 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76299 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013004501 77379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997059 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77379 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576307 24591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997059 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24591 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 24618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997059 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24618 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576125 54907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997059 2.19306 18.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54907 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013576307 76327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997059 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76327 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576496 13426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997045 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13426 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013004501 17714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997041 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17714 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00003135371 54190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997032 24.16299 7.0 0.0040130615 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54190 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135371 CCMSLIB00013004501 25756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.997024 0.0 8.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25756 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576125 37843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997023 2.19306 18.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37843 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00004691569 59055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.997022 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59055 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 70989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.997022 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70989 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576125 56695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.997008 2.19306 17.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56695 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013004501 11935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996988 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11935 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576644 74420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996982 3.57616 15.0 0.0009765625 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74420 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00003136269 1321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99697 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1321 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00003136269 58187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99697 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58187 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576307 77070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996967 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77070 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 2522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996967 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2522 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 77178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996967 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77178 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 2303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996967 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2303 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 76841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996967 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76841 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 76839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996967 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76839 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576189 71735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996952 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71735 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 71726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996952 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71726 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576636 2299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996933 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2299 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 2293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996933 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2293 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576395 30979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996928 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30979 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 30963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996928 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30963 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 48552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996928 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48552 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005726492 69305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996924 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69305 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576644 16570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996916 3.57616 15.0 0.0009765625 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16570 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00013576395 68216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996913 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68216 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996913 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_698 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 53163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996904 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53163 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576496 39426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996898 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39426 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576189 61255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996894 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61255 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 61240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996894 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61240 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005464138 71805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996887 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71805 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00005726492 37330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996882 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37330 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00010121888 78854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996879 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78854 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00013576281 24882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996876 0.0 14.0 0.0 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24882 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00016338904 68549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996873 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68549 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 68377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996873 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68377 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 68127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996873 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68127 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 67937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996873 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67937 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 67997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996873 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67997 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 68031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996873 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68031 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 68398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996873 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68398 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 68781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996873 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68781 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00004684344 43276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996865 0.0 6.0 0.0 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43276 1 P-Coumaric acid LC-ESI Orbitrap Isolated Tie_Jun Ling Jing-Jing Wang M+H 165.055 164.047 1 C1=CC(=CC=C1C=CC(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ 3 Positive GNPS-LIBRARY 165.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O3 NGSWKAQJJWESNS-UHFFFAOYSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684344 CCMSLIB00013576492 83098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996862 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83098 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00005726492 12604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996858 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12604 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576644 71372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996853 0.0 15.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71372 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00005726492 72936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996847 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72936 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576395 66634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996843 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66634 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 45750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996843 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45750 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 66649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996843 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66649 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576369 12402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996835 4.4744 9.0 0.0010070801 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12402 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00013576369 12374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996835 4.4744 9.0 0.0010070801 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12374 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00003137138 44193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996834 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44193 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576307 86381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996832 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86381 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 6298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996832 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6298 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 5955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996832 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5955 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 86883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996832 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86883 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 86732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996832 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86732 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 86379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996832 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86379 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576189 60481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996823 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60481 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 60471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996823 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60471 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576492 44527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996822 6.21225 7.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44527 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576635 76642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99682 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76642 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 76648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99682 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76648 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00006679384 23103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996815 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23103 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038491 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679384 CCMSLIB00006679384 42728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996815 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42728 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038491 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679384 CCMSLIB00003134710 12607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996809 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12607 1 Spectral Match to L-Methionine from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 150.058 0.0 1 63683 3 Positive GNPS-NIST14-MATCHES 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134710 CCMSLIB00003134710 12603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996809 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12603 1 Spectral Match to L-Methionine from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 150.058 0.0 1 63683 3 Positive GNPS-NIST14-MATCHES 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134710 CCMSLIB00006679220 37667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9968 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37667 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00005726492 72433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9968 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72433 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576644 63060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996796 0.0 15.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63060 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00004691569 38248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996792 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38248 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 46796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996792 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46796 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576125 56133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996791 0.0 18.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56133 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013576281 29637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99679 3.57617 14.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29637 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576125 73722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996789 2.19306 18.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73722 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013576125 68256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996779 0.0 18.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68256 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00004691569 5870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996779 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5870 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 46356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996779 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46356 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00005726492 24402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996778 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24402 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576496 9022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996775 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9022 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00010111360 87841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996775 5.24332 9.0 0.0010070801 192.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87841 1 N-Acetyl-DL-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 192.069 0.0 1 CSCCC(N=C(C)O)C(=O)O """InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)""" 3 Positive BERKELEY-LAB 192.069 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H13NO3S XUYPXLNMDZIRQH-UHFFFAOYSA-N XUYPXLNMDZIRQH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111360 CCMSLIB00013576636 57575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996763 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57575 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 57571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996763 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57571 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00004691569 61530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996763 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61530 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 13555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996763 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13555 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576189 23649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996754 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23649 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00004691569 15246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996751 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15246 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 84128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996751 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84128 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576368 10167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996744 0.0 7.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10167 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 10187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996744 0.0 7.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10187 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00010131380 84112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996735 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84112 1 amantadine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 152.143 151.136 1 NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 """InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10?""" DKNWSYNQZKUICI-URIMCQPQSA-N 3 Positive MCE-DRUG 152.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H17N DKNWSYNQZKUICI-URIMCQPQSA-N DKNWSYNQZKUICI mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131380 CCMSLIB00011906145 86614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996733 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86614 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 86605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996733 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86605 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576189 52576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99673 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52576 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 52568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99673 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52568 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576368 53209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996728 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53209 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 37274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996728 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37274 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00004691569 39157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996724 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39157 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 27857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996724 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27857 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 86368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99672 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86368 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 47865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99672 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47865 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00010116810 39219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996711 0.0 6.0 0.0 175.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39219 1 3-(2-Methylaminoethyl)indole CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.123 0.0 1 CNCCc1c[nH]c2ccccc12 """InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3""" 3 Positive BERKELEY-LAB 175.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H14N2 NCIKQJBVUNUXLW-UHFFFAOYSA-N NCIKQJBVUNUXLW Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116810 CCMSLIB00010122197 77412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996707 0.0 9.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77412 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576636 86514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996704 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86514 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 86520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996704 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86520 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00005726492 58442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996699 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58442 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576281 65118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996697 0.0 14.0 0.0 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65118 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576189 37453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99668 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37453 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 37441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99668 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37441 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005726492 40275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996677 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40275 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576368 1695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996676 0.0 7.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1695 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 58443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996676 0.0 7.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58443 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 15717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996673 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15717 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00016339676 84559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996672 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84559 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1662) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339676 CCMSLIB00013576189 54914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996667 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54914 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00012176429 50404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996664 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50404 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006679220 12579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996663 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12579 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00006679220 2023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996663 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2023 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00005726492 35891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996656 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35891 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00005726492 78851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996643 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78851 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00000579922 64922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996642 0.0 7.0 0.0 179.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64922 1 4-Methoxycinnamic acid LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 179.07 0.0 1 11833 COC1=CC=C(\C=C\C(O)=O)C=C1 """InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+""" 1 Positive CASMI 179.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579922 CCMSLIB00000579922 40413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996642 0.0 7.0 0.0 179.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40413 1 4-Methoxycinnamic acid LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 179.07 0.0 1 11833 COC1=CC=C(\C=C\C(O)=O)C=C1 """InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+""" 1 Positive CASMI 179.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579922 CCMSLIB00013576189 48016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996629 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48016 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576395 77571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996626 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77571 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 9019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996624 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9019 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 9014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996624 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9014 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576351 44696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996622 1.05397 24.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44696 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00006679220 55559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996619 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55559 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00013576125 24974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996614 2.19306 18.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24974 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00010116047 77147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99661 3.2889 10.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77147 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00013576671 50238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996601 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50238 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576496 304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996598 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_304 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00006679220 5263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996577 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5263 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00005726492 37216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996565 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37216 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576125 39708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99656 2.19306 18.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39708 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013576368 57373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996555 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57373 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 49036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996555 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49036 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576718 42362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996549 0.0 17.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42362 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00003137138 9020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996542 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9020 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576155 43747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996541 6.21225 6.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43747 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00013576343 40346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996534 5.92118 7.0 0.0010070801 170.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40346 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00003134760 87450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99653 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87450 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00013576307 17449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996528 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17449 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 50392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996523 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50392 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 50211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996523 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50211 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 80056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996523 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80056 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 80058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996523 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80058 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 80250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996523 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80250 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 80331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996523 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80331 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576790 1536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996518 4.31967 20.0 0.0019836426 459.214 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1536 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576790 CCMSLIB00011906145 76232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996514 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76232 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 76241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996514 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76241 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576496 65945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996512 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65945 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576281 20481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996508 3.57617 14.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20481 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576481 16776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996501 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16776 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00006679011 70975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9965 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70975 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037288 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679011 CCMSLIB00006679011 70973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9965 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70973 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037288 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679011 CCMSLIB00005726492 44201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996499 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44201 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576395 38139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996496 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38139 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 27566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996496 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27566 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00016338904 20824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99649 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20824 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 20631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99649 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20631 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 20661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99649 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20661 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 21282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99649 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21282 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 20676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99649 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20676 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 20720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99649 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20720 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 20816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99649 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20816 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 20873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99649 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20873 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576189 9711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996482 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9711 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576496 43288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996481 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43288 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576368 53109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996478 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53109 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 59261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996478 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59261 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00006679220 16310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996477 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16310 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00003137138 61419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996471 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61419 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00010116398 37228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996467 0.0 12.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37228 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00013576481 47194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996466 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47194 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00006679220 22040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996462 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22040 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00004691569 33841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996457 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33841 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 45495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996457 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45495 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013004501 33231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996448 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33231 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576307 48720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996447 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48720 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576395 85462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996447 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85462 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 85479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996447 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85479 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 23407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996447 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23407 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576368 38250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996444 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38250 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 46799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996444 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46799 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576158 61979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996437 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61979 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00016338904 18258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996433 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18258 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 17402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996433 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17402 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 18308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996433 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18308 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 18881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996433 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18881 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 18914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996433 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18914 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 18472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996433 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18472 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 19114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996433 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19114 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 18158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996433 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18158 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576189 65904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996431 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65904 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00004691569 52262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996424 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52262 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 26818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996424 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26818 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00000841877 5593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.996414 0.0 6.0 0.0 231.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5593 1 MassbankEU:SM854403 Naproxen|2-(6-methoxynaphthalen-2-yl)propanoic acid ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 231.102 0.0 1 26159-31-9 COc1ccc2cc(ccc2c1)C(C)C(O)=O 1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) 3 Positive MASSBANKEU 231.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H14O3 CMWTZPSULFXXJA-UHFFFAOYSA-N CMWTZPSULFXXJA mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841877 CCMSLIB00013576125 43743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996406 2.19306 17.0 0.0010070801 459.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43743 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00004691569 1692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996404 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1692 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 58441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996404 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58441 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576395 4895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996372 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4895 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 4912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996372 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4912 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 61420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996372 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61420 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576496 42068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996368 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42068 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00006679220 32011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996368 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32011 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00012869685 7826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996363 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7826 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576189 30012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996357 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30012 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 30001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996357 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30001 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00010111622 64906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996354 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64906 1 Bisabolol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111622 CCMSLIB00010123525 10327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996349 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10327 1 tryptamine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 161.107 0.0 1 NCCc1c[nH]c2ccccc12 """InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2""" 3 Positive BERKELEY-LAB 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123525 CCMSLIB00010123525 72657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996349 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72657 1 tryptamine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 161.107 0.0 1 NCCc1c[nH]c2ccccc12 """InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2""" 3 Positive BERKELEY-LAB 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123525 CCMSLIB00013576496 29334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996347 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29334 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576718 83603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996347 0.0 19.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83603 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00013576496 55307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996347 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55307 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576154 1538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996345 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1538 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00005464138 39953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99634 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39953 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00005464138 7835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99634 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7835 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00013576496 55525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996335 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55525 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00010121888 64484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996331 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64484 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00013576395 19652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996327 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19652 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 21379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996327 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21379 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 19618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996327 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19618 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005726492 76284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99631 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76284 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00003137138 58482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996309 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58482 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576636 23403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996286 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23403 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 23398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996286 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23398 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00004691569 76364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996282 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76364 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 24542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996282 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24542 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576307 20845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996279 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20845 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 81271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996279 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81271 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 20904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996279 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20904 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 20709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996279 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20709 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 81381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996279 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81381 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 20711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996279 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20711 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576125 16470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996277 2.19306 18.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16470 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00005464138 17445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996276 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17445 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00006679220 19816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996259 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19816 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00013576492 5585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.996258 6.21225 7.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5585 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00016338904 81494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996255 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81494 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 81504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996255 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81504 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 81169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996255 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81169 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 81496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996255 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81496 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 81610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996255 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81610 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 81347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996255 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81347 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 81194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996255 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81194 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 81259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996255 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81259 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576368 68205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996253 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68205 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996253 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_736 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00006377676 72353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996245 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72353 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377676 CCMSLIB00013576189 55289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996242 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55289 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013004518 53230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996238 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53230 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004518 CCMSLIB00013576395 25978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996237 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25978 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 26014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996237 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26014 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 56327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996237 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56327 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00003137138 54191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996234 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54191 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576671 15271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99623 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15271 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 84040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99623 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84040 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 15275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99623 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15275 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 15295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99623 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15295 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 84063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99623 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84063 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 15252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99623 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15252 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00011906145 25199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996228 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25199 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 25190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996228 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25190 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00005464138 82996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996219 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82996 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00005464138 48776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996219 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48776 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00005464138 55298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996218 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55298 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00005464138 29325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996218 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29325 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00004691569 24613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996214 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24613 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 55514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996214 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55514 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576395 49678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996212 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49678 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 49702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996212 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49702 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 73445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996212 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73445 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576492 5586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.996197 6.21225 7.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5586 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576496 2301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996195 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2301 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576368 84621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996194 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84621 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 3137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996194 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3137 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576491 5488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996188 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5488 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576491 29990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996186 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29990 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00005726492 81860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996176 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81860 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576491 66828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996168 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66828 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00004691569 518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996168 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_518 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 24163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996168 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24163 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576491 44206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996158 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44206 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00003137138 16504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996152 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16504 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00010121888 73702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996146 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73702 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00012869679 70679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996141 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70679 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576368 16312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996141 0.0 7.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16312 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00003137138 23406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996136 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23406 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576125 76447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996134 2.19306 18.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76447 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00006679220 12315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99612 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12315 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00013576671 71040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99611 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71040 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576491 60649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996108 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60649 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576189 33711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9961 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33711 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 56239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9961 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56239 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 56230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9961 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56230 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576491 28926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996097 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28926 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576635 30965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996097 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30965 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 30959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996097 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30959 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00006679220 28753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996096 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28753 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00013576491 65111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996089 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65111 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00005726492 41751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996088 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41751 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576395 61578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996086 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61578 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 61548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996086 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61548 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 51357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996086 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51357 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005726492 73685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996077 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73685 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576154 83097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996072 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83097 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00004691569 31722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.996064 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31722 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 19900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996064 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19900 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576530 61982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996057 0.0 12.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61982 1 Epicatechin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 291.086 290.079 1 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576530 CCMSLIB00013576491 16562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996056 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16562 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576491 61274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996052 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61274 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576671 77153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996052 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77153 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00004691569 61851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996049 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61851 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 21286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996049 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21286 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576307 30557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.996042 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30557 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576229 38950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996024 1.69765 24.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38950 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576106 44458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.996014 0.0 10.0 0.0 196.06 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44458 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576106 CCMSLIB00013576388 38693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996009 0.0 14.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38693 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00013576644 5368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.996008 3.57616 14.0 0.0009765625 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5368 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00012869679 65000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.996 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65000 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576368 32209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995994 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32209 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 76037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995994 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76037 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576491 5361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995988 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5361 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00004691569 30688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995985 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30688 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 68978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995985 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68978 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00016338904 82455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995977 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82455 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 82335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995977 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82335 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 82357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995977 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82357 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 82935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995977 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82935 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 82780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995977 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82780 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 82763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995977 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82763 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 82263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995977 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82263 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 81724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995977 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81724 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576496 34686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995974 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34686 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00016338904 34022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995973 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34022 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 34124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995973 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34124 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 34253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995973 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34253 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 34319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995973 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34319 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 34056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995973 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34056 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 34667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995973 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34667 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 34245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995973 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34245 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00011906145 22178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995969 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22178 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 22169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995969 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22169 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00004691569 86956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995966 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86956 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 6496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995966 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6496 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576491 63056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995958 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63056 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576661 57514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995946 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57514 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00016338904 28999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995938 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28999 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 28905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995938 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28905 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 29278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995938 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29278 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 29114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995938 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29114 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 29107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995938 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29107 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 28928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995938 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28928 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 29173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995938 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29173 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576491 41930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995934 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41930 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00016338904 28970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995932 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28970 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 29005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995932 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29005 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 29656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995932 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29656 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 30076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995932 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30076 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 29465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995932 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29465 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 28897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995932 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28897 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 29131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995932 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29131 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576189 3416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995932 5.08457 6.0 0.0009918213 195.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3416 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00016338904 29487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995932 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29487 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00004691569 81111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99593 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81111 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 85 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99593 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_85 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00000222462 47196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995927 0.0 7.0 0.0 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47196 1 Massbank:PB006083 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222462 CCMSLIB00013576635 58052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995923 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58052 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 58057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995923 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58057 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00003138714 41869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995921 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41869 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00013576591 42348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99592 0.0 25.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42348 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576644 49828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995916 3.57616 14.0 0.0009765625 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49828 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00013576229 83988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995913 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83988 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576491 22638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995908 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22638 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576307 66361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995894 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66361 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 66381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995894 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66381 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 26110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995894 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26110 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 26347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995894 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26347 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 26394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995894 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26394 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 26352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995894 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26352 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005726492 77364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995886 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77364 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576189 15661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995877 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15661 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 15662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995877 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15662 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576138 74486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995873 0.0 13.0 0.0 271.06 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74486 1 Apigenin (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 271.06 270.053 1 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 271.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O5 KZNIFHPLKGYRTM-UHFFFAOYSA-N KZNIFHPLKGYRTM Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576138 CCMSLIB00013576368 24544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995873 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24544 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 76366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995873 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76366 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576229 44463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995872 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44463 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013071095 25874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99587 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25874 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013071095 CCMSLIB00013576307 3183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995863 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3183 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00011906145 1578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995861 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1578 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 1569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995861 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1569 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576492 5600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.995859 0.0 7.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5600 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00005763052 31849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995855 0.0 7.0 0.0 152.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31849 1 Massbank:LU082003 Acetaminophen|N-(4-hydroxyphenyl)acetamide ESI Hybrid FT Isolated Massbank Massbank M+H 152.071 0.0 1 103-90-2 CC(=O)NC1=CC=C(O)C=C1 1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) 3 Positive MASSBANK 152.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H9NO2 RZVAJINKPMORJF-UHFFFAOYSA-N RZVAJINKPMORJF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763052 CCMSLIB00013576491 56134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995853 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56134 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576496 41046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995832 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41046 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00016338904 2316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995831 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2316 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 2402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995831 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2402 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 2259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995831 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2259 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 2230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995831 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2230 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 2803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995831 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2803 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 2413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995831 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2413 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 2275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995831 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2275 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 2465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995831 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2465 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 45510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995821 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45510 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 45833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995821 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45833 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576671 84951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995821 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84951 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00016338904 45948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995821 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45948 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 45461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995821 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45461 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 45621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995821 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45621 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 46251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995821 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46251 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 45815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995821 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45815 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 45536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995821 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45536 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576229 83099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995815 1.69765 24.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83099 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576229 55290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995812 3.29544 23.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55290 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00016338904 51270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99581 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51270 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 51517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99581 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51517 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 51400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99581 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51400 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 50809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99581 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50809 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 50993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99581 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50993 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 51253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99581 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51253 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 50872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99581 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50872 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00006678905 15954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995806 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15954 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 15956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995806 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15956 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00016338904 66611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995805 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66611 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 66950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995805 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66950 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 66485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995805 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66485 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 66474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995805 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66474 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 66653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995805 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66653 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 66456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995805 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66456 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 66521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995805 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66521 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 66604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995805 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66604 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00005726492 58531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995804 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58531 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00016338904 27204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995802 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27204 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 27177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995802 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27177 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 27378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995802 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27378 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 27374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995802 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27374 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 27561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995802 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27561 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 27443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995802 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27443 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 27266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995802 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27266 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576491 62690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995798 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62690 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576307 76840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995797 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76840 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 77177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995797 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77177 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 76838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995797 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76838 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 2521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995797 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2521 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 2302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995797 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2302 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 77069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995797 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77069 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576635 46479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995781 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46479 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 46473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995781 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46473 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576496 35460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995775 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35460 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00013576491 71363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995771 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71363 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00005464138 84947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995765 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84947 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00013576644 68558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995763 0.0 14.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68558 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00013576670 55066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995762 0.0 9.0 0.0 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55066 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576670 CCMSLIB00016338904 43803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995761 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43803 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 43347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995761 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43347 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 42853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995761 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42853 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 42983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995761 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42983 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 42797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995761 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42797 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 43209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995761 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43209 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 43228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995761 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43228 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576591 9714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995757 0.0 24.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9714 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576661 44469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995752 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44469 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576491 42889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995749 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42889 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576125 68550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995745 2.19306 18.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68550 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013576351 52876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99574 1.05397 23.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52876 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576357 6580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995737 0.0 17.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6580 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576670 57427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99573 0.0 9.0 0.0 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57427 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576670 CCMSLIB00013576636 12402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99573 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12402 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 12395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99573 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12395 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00016339676 85391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995727 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85391 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1662) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339676 CCMSLIB00011905970 70784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995724 0.0 13.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70784 1 Catechin ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 291.086 290.079 1 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011905970 CCMSLIB00016338904 39899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995722 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39899 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 39497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995722 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39497 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 39760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995722 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39760 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 38872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995722 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38872 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 39773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995722 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39773 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 39380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995722 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39380 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 39316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995722 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39316 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 33413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995715 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33413 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 34567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995715 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34567 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 33878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995715 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33878 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 34414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995715 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34414 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 34397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995715 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34397 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 34075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995715 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34075 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 33944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995715 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33944 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 71 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995714 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_71 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995714 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_597 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995714 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_950 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995714 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_546 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995714 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_713 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 1055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995714 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1055 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995714 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_939 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576307 87983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99571 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87983 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576125 49821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995704 0.0 18.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49821 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013576636 55515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995698 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55515 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 55523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995698 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55523 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00004691569 21568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995697 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21568 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 81586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995697 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81586 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00016338904 1165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995678 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1165 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 1254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995678 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1254 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995678 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_862 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995678 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_900 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 1732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995678 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1732 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995678 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_993 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 1150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995678 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1150 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 3575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995668 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3575 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 3914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995668 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3914 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 3298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995668 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3298 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 3932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995668 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3932 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 3707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995668 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3707 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 3331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995668 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3331 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 4292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995668 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4292 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576395 30970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995652 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30970 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 18753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995652 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18753 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 18793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995652 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18793 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576718 50142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995651 1.69775 18.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50142 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00016338904 23462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995644 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23462 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 23384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995644 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23384 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 23124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995644 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23124 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 23155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995644 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23155 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 23230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995644 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23230 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 22772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995644 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22772 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 23376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995644 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23376 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576351 40774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995633 1.05397 22.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40774 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00003140100 39014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995621 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39014 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013576491 54534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995611 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54534 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00016338904 42125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995604 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42125 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 42233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995604 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42233 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 42114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995604 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42114 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 41803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995604 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41803 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 41371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995604 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41371 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 41934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995604 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41934 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 41843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995604 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41843 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576125 12333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9956 0.0 18.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12333 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00004691569 80979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995596 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80979 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 18117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995596 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18117 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00016339705 22029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995591 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22029 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00013576368 52373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995586 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52373 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 74450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995586 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74450 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576670 82508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995584 0.0 9.0 0.0 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82508 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576670 CCMSLIB00013576307 32641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995583 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32641 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576155 28927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995578 6.21225 6.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28927 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00006678905 70047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995574 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70047 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00004691569 68204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995574 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68204 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00006678905 70050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995574 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70050 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00004691569 735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995574 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_735 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576281 52873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995572 0.0 14.0 0.0 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52873 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00004691569 80490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995561 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80490 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 50478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995561 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50478 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576496 68127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995559 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68127 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00000579488 5482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.99555 0.0 7.0 0.0 152.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5482 1 4-Acetamidophenol LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 152.071 0.0 1 2759291 CC(=O)NC1=CC=C(O)C=C1 """InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)""" 1 Positive CASMI 152.071 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H9NO2 RZVAJINKPMORJF-UHFFFAOYSA-N RZVAJINKPMORJF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579488 CCMSLIB00011906145 37283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995549 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37283 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 37291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995549 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37291 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00016338904 13021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995547 0.0 6.0 0.0 180.103 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13021 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 12982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995547 0.0 6.0 0.0 180.103 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12982 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 13356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995547 0.0 6.0 0.0 180.103 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13356 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 12940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995547 0.0 6.0 0.0 180.103 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12940 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 13043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995547 0.0 6.0 0.0 180.103 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13043 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 12950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995547 0.0 6.0 0.0 180.103 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12950 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 13016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995547 0.0 6.0 0.0 180.103 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13016 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00003136269 76291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995547 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76291 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00016338904 12959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995547 0.0 6.0 0.0 180.103 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12959 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00003134760 64480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995543 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64480 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00013576306 12372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995536 0.0 8.0 0.0 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12372 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576306 CCMSLIB00013576189 39414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995522 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39414 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00011906145 87417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995521 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87417 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 87408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995521 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87408 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00016338904 36120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995517 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36120 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 36322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995517 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36322 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 36042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995517 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36042 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 36021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995517 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36021 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 36427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995517 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36427 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 36330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995517 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36330 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 36877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995517 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36877 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 35975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995517 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35975 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00003134760 44549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995514 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44549 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00013576661 41934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995511 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41934 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576395 23762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995509 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23762 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 23726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995509 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23726 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 54391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995509 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54391 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00006678905 87756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995506 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87756 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 87759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995506 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87759 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00013576395 35463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995504 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35463 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 3527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995504 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3527 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 3507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995504 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3507 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576229 65905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995496 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65905 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00016338904 57430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99548 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57430 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 58036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99548 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58036 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 57476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99548 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57476 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 57904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99548 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57904 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 57799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99548 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57799 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 57583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99548 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57583 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 57785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99548 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57785 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576430 86719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995477 0.0 8.0 0.0 196.06 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86719 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00005726492 56460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995476 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56460 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576491 69453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995473 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69453 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576591 51920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995464 0.0 24.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51920 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00003134760 48095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995455 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48095 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00016338904 47906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995451 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47906 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 48072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995451 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48072 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 48069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995451 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48069 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 47985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995451 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47985 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00012869685 5330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995451 0.0 10.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5330 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00016338904 48080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995451 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48080 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 47945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995451 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47945 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 48130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995451 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48130 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 47916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995451 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47916 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576395 86455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995449 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86455 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576636 69180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995446 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69180 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00005726492 66665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995446 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66665 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576636 69174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995446 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69174 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00011906145 68050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995443 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68050 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 68059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995443 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68059 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00005726492 44338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995441 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44338 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576276 31848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995434 0.0 6.0 0.0 152.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31848 1 Methyl anthranilate (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 152.071 151.063 1 COC(=O)C1=CC=CC=C1N InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3 InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 152.071 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H9NO2 VAMXMNNIEUEQDV-UHFFFAOYSA-N VAMXMNNIEUEQDV Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Anthranilic acid alkaloids|Small peptides Aminoacids|Anthranillic acid derivatives Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576276 CCMSLIB00005726492 39347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995425 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39347 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00010121888 12609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995424 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12609 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00013576491 44691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99542 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44691 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00012176429 37593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995412 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37593 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016338904 45932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995409 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45932 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 46105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995409 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46105 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 46332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995409 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46332 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 45407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995409 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45407 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 45638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995409 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45638 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 45478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995409 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45478 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 45958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995409 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45958 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576437 74413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995408 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74413 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576437 CCMSLIB00013576437 74417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995408 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74417 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576437 CCMSLIB00005464188 56474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995407 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56474 1 CITRULLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 176.103 175.096 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 1 Positive GNPS-MSMLS 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464188 CCMSLIB00016338904 75093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995405 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75093 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 75233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995405 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75233 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 75749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995405 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75749 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 75878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995405 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75878 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 75574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995405 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75574 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 75018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995405 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75018 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 75596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995405 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75596 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 75127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995405 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75127 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576158 55550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995398 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55550 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00016338904 8223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995397 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8223 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 8133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995397 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8133 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 8715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995397 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8715 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 8064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995397 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8064 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 8547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995397 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8547 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 8111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995397 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8111 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 8441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995397 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8441 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 8425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995397 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8425 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00005726492 87057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995394 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87057 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00005885033 57682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99539 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57682 1 Phenylalanine - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 166.086 0.0 1 63-91-2 N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 1 Positive GNPS-LIBRARY 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885033 CCMSLIB00013576189 42346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995388 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42346 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576307 51251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995382 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51251 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005764095 22430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995377 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22430 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00005464138 38758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995355 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38758 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00013576644 6576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995348 3.57616 14.0 0.0009765625 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6576 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00003137138 57277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995341 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57277 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00006679220 68951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995335 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68951 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00005726492 52547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995333 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52547 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00016338904 32751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995331 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32751 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 32640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995331 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32640 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 31690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995331 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31690 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 32422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995331 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32422 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 32239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995331 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32239 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 32300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995331 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32300 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 32624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995331 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32624 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00005726492 73686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995325 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73686 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576671 87757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995321 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87757 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00011906145 71394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995316 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71394 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 71385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995316 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71385 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00006678643 5745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995314 0.0 6.0 0.0 190.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5745 1 N-ACETYL-GLUTAMIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037206 M+H 190.071 0.0 1 C/C(=N/C(CCC(=O)O)C(=O)O)/O """InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)""" 3 positive MONA 190.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678643 CCMSLIB00010121887 24399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99531 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24399 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121887 CCMSLIB00016338904 31864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995305 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31864 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 31816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995305 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31816 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 32029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995305 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32029 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 31961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995305 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31961 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 31953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995305 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31953 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 31775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995305 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31775 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 31951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995305 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31951 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 31767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995305 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31767 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576368 21570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995304 5.60028 6.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21570 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 81588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995304 5.60028 6.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81588 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00016338904 15856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995302 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15856 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 14908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995302 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14908 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 14950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995302 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14950 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 15271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995302 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15271 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 15030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995302 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15030 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 15191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995302 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15191 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 15183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995302 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15183 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00012176429 66849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9953 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66849 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00005464188 45943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995295 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45943 1 CITRULLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 176.103 175.096 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 1 Positive GNPS-MSMLS 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464188 CCMSLIB00013576671 66815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995293 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66815 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576229 33712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99529 1.69765 24.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33712 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00003137138 30928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995284 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30928 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00010123525 80975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995262 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80975 1 tryptamine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 161.107 0.0 1 NCCc1c[nH]c2ccccc12 """InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2""" 3 Positive BERKELEY-LAB 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123525 CCMSLIB00010123525 18113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995262 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18113 1 tryptamine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 161.107 0.0 1 NCCc1c[nH]c2ccccc12 """InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2""" 3 Positive BERKELEY-LAB 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123525 CCMSLIB00013576351 16572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995259 0.0 23.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16572 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016338904 60960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995256 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60960 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 60747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995256 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60747 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 60660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995256 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60660 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 61096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995256 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61096 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 60597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995256 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60597 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 60642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995256 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60642 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 60976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995256 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60976 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 61263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995256 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61263 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00010125778 22703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995253 0.0 9.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22703 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576154 39710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995247 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39710 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00005726492 8732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995242 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8732 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576281 5498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995236 0.0 14.0 0.0 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5498 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576307 38761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995233 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38761 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576189 87467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995232 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87467 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 87458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995232 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87458 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576343 49985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995231 0.0 6.0 0.0 170.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49985 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00013576158 54348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995227 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54348 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576368 47205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995225 0.0 7.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47205 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00011906145 1616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995223 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1616 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 1607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995223 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1607 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00016338904 24710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99522 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24710 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 24743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99522 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24743 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 24838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99522 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24838 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 25105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99522 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25105 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 25121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99522 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25121 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 25247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99522 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25247 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 24642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99522 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24642 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 24182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99522 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24182 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576481 32078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99521 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32078 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00016338904 75087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995205 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75087 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 75250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995205 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75250 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 74719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995205 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74719 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 74559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995205 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74559 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 73824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995205 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73824 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 74485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995205 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74485 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 75067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995205 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75067 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00006679220 77515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995202 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77515 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00006679220 2637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995202 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2637 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00013576652 23288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995192 0.0 16.0 0.0 379.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23288 1 Neotame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 379.222 378.215 1 CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 379.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576652 CCMSLIB00013576229 70550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995188 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70550 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00003137743 20255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995187 0.0 11.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20255 1 Spectral Match to Biotin from NIST14 ESI qTof Isolated Data from Nediljko Budisa Data deposited by daniel M+H 245.095 244.088 1 58855 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137743 CCMSLIB00013576189 66146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995178 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66146 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576306 22037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995178 0.0 8.0 0.0 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22037 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576306 CCMSLIB00013576306 60255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995178 0.0 8.0 0.0 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60255 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576306 CCMSLIB00013576491 17022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995171 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_17022 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00011906145 49969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995166 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49969 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 49960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995166 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49960 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00016338904 19596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995158 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19596 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 18928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995158 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18928 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 18789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995158 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18789 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 19244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995158 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19244 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 19226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995158 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19226 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 19402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995158 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19402 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 18716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995158 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18716 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 18821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995158 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18821 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576671 46290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995156 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46290 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00010111360 54349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99515 0.0 9.0 0.0 192.069 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54349 1 N-Acetyl-DL-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 192.069 0.0 1 CSCCC(N=C(C)O)C(=O)O """InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)""" 3 Positive BERKELEY-LAB 192.069 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H13NO3S XUYPXLNMDZIRQH-UHFFFAOYSA-N XUYPXLNMDZIRQH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111360 CCMSLIB00004691569 69070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995147 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69070 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 5985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995147 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5985 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576307 76643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995132 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76643 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00011906145 35569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995126 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35569 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576491 87663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995126 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87663 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00011906145 35578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995126 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35578 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576158 78791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995122 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78791 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00012869685 11583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995119 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11583 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576591 70789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995117 0.0 24.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70789 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00004691569 1323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995115 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1323 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 13333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995115 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13333 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00011906145 22558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995111 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22558 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 22549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995111 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22549 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 71673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995107 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71673 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 71667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995107 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71667 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00016338904 5269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995087 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5269 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 5755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995087 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5755 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 5085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995087 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5085 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 5597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995087 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5597 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 5914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995087 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5914 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 5617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995087 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5617 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 5007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995087 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5007 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00011906145 61382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995081 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61382 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 61373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995081 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61373 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00016338904 53213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99507 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53213 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 53291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99507 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53291 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 53251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99507 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53251 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 53239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99507 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53239 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 53516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99507 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53516 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 53393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99507 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53393 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 53388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99507 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53388 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 53432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99507 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53432 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576351 76264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995069 1.05397 22.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76264 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576189 66017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995068 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66017 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 66009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995068 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66009 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576229 65925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995062 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65925 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576189 12703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995048 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12703 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 12694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995048 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12694 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005764095 6586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995042 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6586 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576189 25038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995039 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25038 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 25047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995039 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25047 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576395 40342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995032 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40342 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 40385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995032 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40385 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 2303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995032 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2303 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576189 41376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995031 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41376 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 41367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.995031 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41367 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576368 69071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995023 5.60028 6.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69071 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 5986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995023 5.60028 6.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5986 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576753 57691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.995019 0.0 12.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57691 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576753 CCMSLIB00005464138 86881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.995017 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86881 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00005464138 6296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995017 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6296 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00013576307 35721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.995013 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35721 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00011906145 61303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995013 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61303 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 61294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.995013 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61294 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 77396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99501 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77396 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 77405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99501 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77405 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576229 68556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994997 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68556 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576307 13058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994989 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13058 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 12978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994989 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12978 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 1142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994989 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1142 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 1178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994989 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1178 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 12976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994989 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12976 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 13029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994989 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13029 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00011906145 51918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99498 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51918 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576492 5588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.994978 6.21225 7.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5588 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00010119931 48091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994975 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48091 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576189 70856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994973 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70856 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 70847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994973 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70847 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576351 70798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99497 0.0 21.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70798 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576357 51932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99497 0.0 17.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51932 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576189 34287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994963 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34287 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 34296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994963 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34296 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 83929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994944 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83929 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 83938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994944 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83938 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 73775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994943 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73775 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 73766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994943 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73766 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00003137138 15725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994939 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15725 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576189 36955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994934 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36955 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 36964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994934 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36964 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00011906145 48306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994933 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48306 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 48315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994933 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48315 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576189 20440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994925 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20440 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 20452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994925 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20452 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576491 25829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994922 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25829 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576189 50677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994922 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50677 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 50686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994922 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50686 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576369 83957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994921 0.0 9.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83957 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00013576189 49445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9949 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49445 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576307 35463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9949 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35463 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576189 49457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9949 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49457 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005464138 32637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994899 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32637 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00010121508 37217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994893 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37217 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00010121888 68773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994889 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68773 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00013576644 50130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994885 0.0 14.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50130 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00013576189 54070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994883 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54070 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 74142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994883 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74142 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 54079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994883 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54079 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 74157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994883 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74157 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005726877 12392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99488 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12392 1 Massbank:UA005501 L-Phenylalanine|(2S)-2-Azaniumyl-3-phenylpropanoate ESI Hybrid FT Isolated Massbank Massbank M+H 166.086 0.0 1 63-91-2 c1ccc(cc1)C[C@@H](C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 3 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726877 CCMSLIB00011906145 78535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994878 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78535 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 78527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994878 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78527 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013004518 70010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994868 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70010 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004518 CCMSLIB00013576307 19805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994867 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19805 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576591 74419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994865 1.55448 24.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74419 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576189 20524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994863 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20524 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 20536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994863 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20536 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00003137138 21615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994862 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21615 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576189 54822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99486 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54822 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 54814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99486 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54814 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 23709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99485 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23709 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 23724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99485 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23724 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 41893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994831 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41893 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 41884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994831 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41884 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005764095 77534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994828 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77534 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013004518 18188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994815 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18188 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004518 CCMSLIB00005726492 64418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994813 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64418 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00011906145 30935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994807 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30935 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 30920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994807 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30920 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576189 64520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994806 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64520 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 64526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994806 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64526 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00011906145 37608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994803 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37608 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 37600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994803 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37600 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576481 55277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994802 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55277 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576395 27554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994801 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27554 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 27647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994801 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27647 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576189 1542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994801 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1542 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576395 55661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994801 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55661 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 27553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994801 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27553 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00011906145 50414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9948 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50414 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 50420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9948 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50420 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576671 16452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994799 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16452 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00005763011 25158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994789 6.04242 7.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25158 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576671 43281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994786 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43281 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00010121887 70465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994783 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70465 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121887 CCMSLIB00013576189 50298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994783 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50298 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576644 1549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99477 3.57616 14.0 0.0009765625 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1549 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00013576189 81347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994762 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81347 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 81356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994762 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81356 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005464296 36616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99476 0.0 6.0 0.0 162.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36616 1 AMINOADIPATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.076 161.069 1 542-32-5 NC(CCCC(O)=O)C(O)=O """InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)""" 1 Positive GNPS-MSMLS 162.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H11NO4 OYIFNHCXNCRBQI-UHFFFAOYSA-N OYIFNHCXNCRBQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464296 CCMSLIB00013576189 28928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994756 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28928 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576343 11759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994755 5.92118 7.0 0.0010070801 170.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11759 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00016338904 58378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994747 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58378 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 58353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994747 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58353 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 59309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994747 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59309 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 58105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994747 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58105 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 57962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994747 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_57962 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 57900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994747 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_57900 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 58518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994747 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58518 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576189 84008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994743 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84008 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 83999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994743 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83999 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00004691569 45109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994742 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45109 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 55379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994742 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55379 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576189 48015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994739 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48015 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 1058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994737 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1058 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 1072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994737 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1072 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005764095 61433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994729 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61433 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00005464138 35717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994723 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35717 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00013576636 27346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994722 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27346 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 27341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994722 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27341 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00011906145 55641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994721 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55641 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 55631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994721 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55631 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576189 4688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994721 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4688 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 4677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994721 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4677 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 82500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994721 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82500 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00003137138 58485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994719 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58485 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576591 60654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994713 0.0 24.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60654 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576395 8211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994709 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8211 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 8187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994709 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8187 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 11623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994709 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11623 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576189 4754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994706 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4754 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 4742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994706 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4742 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00016338904 10381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994702 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10381 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 10518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994702 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10518 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 10514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994702 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10514 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 10429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994702 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10429 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 10642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994702 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10642 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 10573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994702 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10573 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 10363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994702 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10363 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00011906145 11600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9947 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11600 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 11591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9947 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11591 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576097 66824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994678 0.0 8.0 0.0 155.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66824 1 2,3-dihydroxy-benzoic acid (known structural isomers: 2; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 155.034 154.027 1 C1=CC(=C(C(=C1)O)O)C(=O)O InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 155.034 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H6O4 GLDQAMYCGOIJDV-UHFFFAOYSA-N GLDQAMYCGOIJDV Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576097 CCMSLIB00013576097 66822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994678 0.0 8.0 0.0 155.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66822 1 2,3-dihydroxy-benzoic acid (known structural isomers: 2; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 155.034 154.027 1 C1=CC(=C(C(=C1)O)O)C(=O)O InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 155.034 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H6O4 GLDQAMYCGOIJDV-UHFFFAOYSA-N GLDQAMYCGOIJDV Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576097 CCMSLIB00010119931 44794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994676 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44794 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00013576481 50239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994672 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50239 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576158 10267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994669 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10267 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576189 87634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994667 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87634 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 87646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994667 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87646 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 50266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994654 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50266 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 50270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994654 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50270 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576591 12340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994641 0.0 25.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12340 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576189 65396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994635 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65396 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 65404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994635 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65404 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00011906145 62149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994623 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62149 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 62140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994623 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62140 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00016341140 76007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994617 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76007 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 76254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994617 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76254 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00010111360 87839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994609 0.0 9.0 0.0 192.069 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87839 1 N-Acetyl-DL-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 192.069 0.0 1 CSCCC(N=C(C)O)C(=O)O """InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)""" 3 Positive BERKELEY-LAB 192.069 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H13NO3S XUYPXLNMDZIRQH-UHFFFAOYSA-N XUYPXLNMDZIRQH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111360 CCMSLIB00005885033 87760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994607 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87760 1 Phenylalanine - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 166.086 0.0 1 63-91-2 N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 1 Positive GNPS-LIBRARY 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885033 CCMSLIB00006679220 86298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994606 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86298 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00006679220 69562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994606 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69562 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00013576718 70559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994602 1.69775 18.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70559 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00013576395 11324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994596 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11324 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 11289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994596 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11289 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 39597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994596 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39597 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 23017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994588 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23017 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 22988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994588 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22988 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 87990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994588 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87990 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 1521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994586 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1521 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 1551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994586 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1551 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 21397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994586 4.91026 8.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21397 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576368 6499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994582 5.60028 6.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6499 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 86959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994582 5.60028 6.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86959 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576671 65955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994575 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65955 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 34803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994575 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34803 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576154 44525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994572 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44525 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00005726492 16491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994569 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16491 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576395 63548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994555 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63548 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00010125778 58530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994555 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58530 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576395 43825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994555 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43825 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 63510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994555 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63510 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00010119931 49992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994524 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49992 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00010121508 79320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994523 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79320 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00005464188 70849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994512 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70849 1 CITRULLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 176.103 175.096 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 1 Positive GNPS-MSMLS 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464188 CCMSLIB00010123525 732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994505 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_732 1 tryptamine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 161.107 0.0 1 NCCc1c[nH]c2ccccc12 """InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2""" 3 Positive BERKELEY-LAB 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123525 CCMSLIB00010123525 68201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994505 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68201 1 tryptamine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 161.107 0.0 1 NCCc1c[nH]c2ccccc12 """InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2""" 3 Positive BERKELEY-LAB 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123525 CCMSLIB00013576189 67691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994498 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67691 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 67705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994498 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67705 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 36851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994493 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36851 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 36843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994493 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36843 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576229 6573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994486 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6573 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00011906145 58920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994479 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58920 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 58911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994479 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58911 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576351 83992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994476 2.04595 23.0 0.0020141602 984.466 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83992 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00011906145 67914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994463 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67914 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 67923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994463 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67923 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576718 36180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994456 0.0 18.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36180 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00016338904 6068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994455 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6068 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 6139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994455 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6139 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 6016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994455 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6016 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 6185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994455 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6185 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 6149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994455 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6149 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 6045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994455 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6045 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 6141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994455 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6141 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 6023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994455 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6023 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576395 23780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994453 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23780 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 23755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994453 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23755 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 16506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994453 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16506 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005726492 49989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99445 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49989 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576155 23645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994446 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23645 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00010121887 68772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994431 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68772 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121887 CCMSLIB00013576154 46237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994423 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46237 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576229 76451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994419 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76451 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013641011 53567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994416 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53567 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 86917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994416 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86917 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 86888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994416 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86888 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 53513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994416 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53513 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00003140100 12371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994409 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12371 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013004518 16736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994407 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16736 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004518 CCMSLIB00011906145 25831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994404 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25831 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576125 53996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994403 2.19306 17.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53996 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00003134760 10520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994401 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10520 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00013576229 56139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994398 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56139 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00011906145 32887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994398 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32887 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576706 44220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994395 5.92118 7.0 0.0010070801 170.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44220 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576706 CCMSLIB00005726492 40269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994392 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40269 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00006679220 62672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994386 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62672 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00005464138 65949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994385 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65949 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00011906145 54333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994385 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54333 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 54341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994385 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54341 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00005464138 34797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994385 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34797 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00006678905 19416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994378 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19416 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 19417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994378 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19417 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00005726492 23140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994375 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23140 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576154 43745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994371 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43745 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576395 31008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994348 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31008 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 33974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994348 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33974 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 31038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994348 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31038 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576591 24879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994347 0.0 25.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24879 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576229 58448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994345 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58448 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00011906145 49825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994342 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49825 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576430 42336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994338 0.0 8.0 0.0 196.06 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42336 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00013576189 65271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994326 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65271 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 65280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994326 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65280 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005726492 69257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994323 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69257 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576118 56132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994314 0.0 8.0 0.0 192.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56132 1 5-Hydroxyindole-3-acetic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 192.065 191.058 1 C1=CC2=C(C=C1O)C(=CN2)CC(=O)O InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 192.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H9NO3 DUUGKQCEGZLZNO-UHFFFAOYSA-N DUUGKQCEGZLZNO Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576118 CCMSLIB00003138714 12369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9943 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12369 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00012869679 38045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9943 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38045 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00003137138 35469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994291 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35469 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576189 46106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994279 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46106 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 46097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994279 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46097 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00011906145 10715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994277 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10715 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 10724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994277 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10724 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576670 32868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994268 0.0 8.0 0.0 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32868 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576670 CCMSLIB00013576388 38690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994247 0.0 14.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38690 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00013576189 19272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994245 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19272 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 19287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994245 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19287 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005464188 54825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994238 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54825 1 CITRULLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 176.103 175.096 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 1 Positive GNPS-MSMLS 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464188 CCMSLIB00013576229 12339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994231 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12339 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576154 20554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994227 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20554 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00010123525 82222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994226 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82222 1 tryptamine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 161.107 0.0 1 NCCc1c[nH]c2ccccc12 """InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2""" 3 Positive BERKELEY-LAB 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123525 CCMSLIB00010123525 49123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994226 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49123 1 tryptamine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 161.107 0.0 1 NCCc1c[nH]c2ccccc12 """InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2""" 3 Positive BERKELEY-LAB 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123525 CCMSLIB00013576189 64393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994225 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64393 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 64402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994225 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64402 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576395 69605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994223 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69605 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 69579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994223 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69579 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 77161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994223 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77161 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00011906145 62007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994215 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62007 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 61998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994215 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61998 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00005726492 25383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994214 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25383 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576189 49590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994212 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49590 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 49599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994212 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49599 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576307 26543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994208 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26543 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 52183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994208 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52183 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 26541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994208 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26541 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 26809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994208 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26809 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 52028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994208 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52028 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 26720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994208 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26720 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00011906145 56688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994207 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56688 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 56679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994207 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56679 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00006679220 4834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994207 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4834 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00006679220 67590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994207 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67590 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00016338770 63788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994201 0.0 7.0 0.0 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63788 1 Candidate Tyramine-C2:0 (delta mass:42.0106) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.102 180.102 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.102 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338770 CCMSLIB00016338770 64251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994201 0.0 7.0 0.0 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64251 1 Candidate Tyramine-C2:0 (delta mass:42.0106) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.102 180.102 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.102 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338770 CCMSLIB00016338770 63756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994201 0.0 7.0 0.0 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63756 1 Candidate Tyramine-C2:0 (delta mass:42.0106) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.102 180.102 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.102 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338770 CCMSLIB00016338770 64003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994201 0.0 7.0 0.0 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64003 1 Candidate Tyramine-C2:0 (delta mass:42.0106) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.102 180.102 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.102 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338770 CCMSLIB00016338770 64016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994201 0.0 7.0 0.0 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64016 1 Candidate Tyramine-C2:0 (delta mass:42.0106) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.102 180.102 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.102 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338770 CCMSLIB00016338770 64076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994201 0.0 7.0 0.0 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64076 1 Candidate Tyramine-C2:0 (delta mass:42.0106) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.102 180.102 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.102 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338770 CCMSLIB00016338770 63809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994201 0.0 7.0 0.0 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63809 1 Candidate Tyramine-C2:0 (delta mass:42.0106) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.102 180.102 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.102 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338770 CCMSLIB00016338770 63873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994201 0.0 7.0 0.0 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63873 1 Candidate Tyramine-C2:0 (delta mass:42.0106) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.102 180.102 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.102 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338770 CCMSLIB00013576671 55763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994196 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55763 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00005464188 2075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994193 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2075 1 CITRULLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 176.103 175.096 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 1 Positive GNPS-MSMLS 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464188 CCMSLIB00012869679 63774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994192 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63774 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00012869679 4733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994189 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4733 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00000578009 49835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994186 16.60682 7.0 0.0029907227 180.087 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49835 1 D-MANNOSAMINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 180.09 179.079 0 5505-63-5 440049 [H][C@@](N)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4-,5-,6-/m1/s1 1 Positive GNPS-EMBL-MCF 180.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13NO5 FZHXIRIBWMQPQF-KVTDHHQDSA-N FZHXIRIBWMQPQF Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578009 CCMSLIB00013576189 920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994174 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_920 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994174 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_911 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 48330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994174 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48330 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 48321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994174 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48321 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576368 28757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.994166 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28757 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576189 70699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994165 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70699 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 70687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994165 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70687 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576481 64300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994164 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64300 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00005726492 48429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994163 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48429 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013639111 87816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994162 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87816 1 Phenylalanine_(L-) ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 166.086 165.19 1 63-91-2 C([C@@H](C(O)=O)N)C1=CC=CC=C1 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 1 Positive WINE-DB-ORBITRAP 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639111 CCMSLIB00016341140 23017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994151 0.0 14.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23017 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 22731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994151 0.0 14.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22731 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 42511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994151 0.0 14.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42511 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 23072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994151 0.0 14.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23072 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00006679220 15944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994143 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15944 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00013576189 37971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994111 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37971 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 37959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994111 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37959 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00010119931 77367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994106 0.0 8.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77367 1 DL-PHENYLALANINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119931 CCMSLIB00010111360 87842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994099 0.0 9.0 0.0 192.069 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87842 1 N-Acetyl-DL-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 192.069 0.0 1 CSCCC(N=C(C)O)C(=O)O """InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)""" 3 Positive BERKELEY-LAB 192.069 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H13NO3S XUYPXLNMDZIRQH-UHFFFAOYSA-N XUYPXLNMDZIRQH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111360 CCMSLIB00012869685 87401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994084 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87401 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00003137138 65644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994047 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65644 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00003140100 81808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.994044 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81808 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00010121508 69767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99404 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69767 1 L-phenylalanine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1 NC(Cc1ccccc1)C(=O)O """InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121508 CCMSLIB00013576189 59108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994028 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59108 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 59117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.994028 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59117 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 62628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994021 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62628 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 62616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994021 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62616 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005764095 8208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.994021 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8208 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576636 7177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99402 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7177 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 7170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99402 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7170 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00003137743 82687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994008 0.0 11.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82687 1 Spectral Match to Biotin from NIST14 ESI qTof Isolated Data from Nediljko Budisa Data deposited by daniel M+H 245.095 244.088 1 58855 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137743 CCMSLIB00013576189 66860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994006 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66860 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 66869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.994006 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66869 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 16786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993999 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16786 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 16795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993999 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16795 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 4626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993981 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4626 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 4635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993981 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4635 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576357 12349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993964 0.0 17.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12349 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576307 84950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993958 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84950 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576189 7830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993953 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7830 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 7835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993953 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7835 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00012176429 50259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993951 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50259 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016338904 55485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993948 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55485 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 55455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993948 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55455 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 55428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993948 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55428 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 55566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993948 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55566 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 55416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993948 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55416 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 55576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993948 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55576 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 55569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993948 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55569 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576189 71077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993938 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71077 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 71068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993938 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71068 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576671 26593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993934 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26593 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00003740025 32466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993933 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32466 1 Arginine LC-ESI Orbitrap Commercial Tie-Jun Ling Jing-Jing Wang M+H 175.119 0.0 1 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive GNPS-LIBRARY 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003740025 CCMSLIB00013576189 24404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993926 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24404 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00016341140 77977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993922 2.36763 13.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77977 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 20163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993922 2.36763 13.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20163 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 19505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993922 2.36763 13.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19505 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 20054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993922 2.36763 13.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20054 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576189 494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993918 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_494 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993918 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_485 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00006678905 57677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993917 0.0 6.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57677 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00013576189 5346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993917 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5346 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00006678905 57681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993917 0.0 6.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57681 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00013576189 5337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993917 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5337 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00010111360 54350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9939 0.0 9.0 0.0 192.069 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54350 1 N-Acetyl-DL-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 192.069 0.0 1 CSCCC(N=C(C)O)C(=O)O """InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)""" 3 Positive BERKELEY-LAB 192.069 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H13NO3S XUYPXLNMDZIRQH-UHFFFAOYSA-N XUYPXLNMDZIRQH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111360 CCMSLIB00011906145 50299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993891 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50299 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00010121888 73703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993887 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73703 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00013576635 46478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993886 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46478 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576395 68740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993886 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68740 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576635 46472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993886 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46472 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00012869685 51113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993884 0.0 10.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51113 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00016343993 8159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993869 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8159 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016341140 21495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993869 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21495 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 81390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993869 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81390 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016343993 8011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993869 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8011 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016341140 21544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993869 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21544 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 21243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993869 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21243 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016343993 8155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993869 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8155 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 8152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993869 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8152 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00013576189 35190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993861 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35190 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 35199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993861 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35199 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576307 13421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99384 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13421 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576189 12391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993836 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12391 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576229 9712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993833 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9712 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576189 48064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993831 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48064 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576307 70515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993831 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70515 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 70513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993831 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70513 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576189 48066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993831 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48066 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576307 58974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993831 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58974 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 70778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993831 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70778 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 58799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993831 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58799 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 70693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993831 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70693 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576893 10256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99382 0.0 16.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10256 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.05 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576893 CCMSLIB00013576297 42381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993816 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42381 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576297 CCMSLIB00013576189 51120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993806 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51120 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 51129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993806 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51129 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576357 44224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993805 0.0 17.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44224 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013641011 13473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993803 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13473 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 1202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993803 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1202 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 1228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993803 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1228 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 13379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993803 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13379 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013576189 86617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993793 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86617 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 86609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993793 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86609 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576229 74418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993792 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74418 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576189 82726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993791 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82726 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 82717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993791 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82717 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013641011 15151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993783 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15151 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 15167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993783 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15167 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 84076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993783 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84076 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 84087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993783 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84087 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013576671 39591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993777 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39591 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00012176429 67642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993776 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67642 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00003137138 38259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993774 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38259 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00010122197 1598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993772 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1598 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00005726492 42154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993744 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42154 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00010111360 64077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993738 0.0 9.0 0.0 192.069 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64077 1 N-Acetyl-DL-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 192.069 0.0 1 CSCCC(N=C(C)O)C(=O)O """InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)""" 3 Positive BERKELEY-LAB 192.069 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H13NO3S XUYPXLNMDZIRQH-UHFFFAOYSA-N XUYPXLNMDZIRQH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111360 CCMSLIB00010122197 22541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993723 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22541 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576718 82511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993721 0.0 18.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82511 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00013576351 38472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99372 1.05397 21.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38472 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00003137138 15723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993718 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15723 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576591 65117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993712 1.55448 25.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65117 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576718 38364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993705 0.0 16.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38364 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00010111360 39028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9937 0.0 9.0 0.0 192.069 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39028 1 N-Acetyl-DL-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 192.069 0.0 1 CSCCC(N=C(C)O)C(=O)O """InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)""" 3 Positive BERKELEY-LAB 192.069 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H13NO3S XUYPXLNMDZIRQH-UHFFFAOYSA-N XUYPXLNMDZIRQH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111360 CCMSLIB00006683421 69560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993699 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69560 1 TRYPTAMINE ESI qTof isolated MoNA MoNA:MoNA032345 M+H 161.107 0.0 1 C1=CC2=C(C=C1)NC=C2CCN """InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2""" 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683421 CCMSLIB00006683421 86296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993699 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86296 1 TRYPTAMINE ESI qTof isolated MoNA MoNA:MoNA032345 M+H 161.107 0.0 1 C1=CC2=C(C=C1)NC=C2CCN """InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2""" 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683421 CCMSLIB00013576229 70787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99369 0.0 23.0 0.0 611.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70787 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576636 55516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993683 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55516 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 55524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993683 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55524 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576189 49493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993681 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49493 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 49484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993681 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49484 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 38056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993679 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38056 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 38051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993679 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38051 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576671 65938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993679 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65938 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00010125778 73695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993673 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73695 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00006678905 87815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99367 0.0 6.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87815 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 87812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99367 0.0 6.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87812 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00004691569 46996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993662 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46996 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576661 36178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99366 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36178 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00010121888 87060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993653 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87060 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00013576671 44592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993644 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44592 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576182 86429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99364 0.0 6.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86429 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00010125778 31174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993632 3.54482 9.0 0.0010070801 284.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31174 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005763011 87391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993587 6.04242 7.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87391 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00016341140 10831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993585 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10831 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 72671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993585 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72671 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 10603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993585 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10603 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 10872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993585 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10872 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00005764095 19513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993584 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19513 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013639111 56489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993576 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56489 1 Phenylalanine_(L-) ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 166.086 165.19 1 63-91-2 C([C@@H](C(O)=O)N)C1=CC=CC=C1 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 1 Positive WINE-DB-ORBITRAP 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639111 CCMSLIB00006377736 46402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993575 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46402 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00016354652 66856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993565 4.07451 11.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66856 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00013576430 1533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993544 0.0 8.0 0.0 196.06 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1533 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00010111360 87840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993538 0.0 9.0 0.0 192.069 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87840 1 N-Acetyl-DL-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 192.069 0.0 1 CSCCC(N=C(C)O)C(=O)O """InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)""" 3 Positive BERKELEY-LAB 192.069 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H13NO3S XUYPXLNMDZIRQH-UHFFFAOYSA-N XUYPXLNMDZIRQH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111360 CCMSLIB00005764095 501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993534 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_501 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576430 50110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993529 5.13659 8.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50110 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00012869685 78522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993525 0.0 10.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78522 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576189 33128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993524 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33128 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 33113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993524 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33113 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00016354652 2678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993512 0.0 11.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2678 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00013576189 30062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993507 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30062 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 30053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993507 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30053 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576787 32102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993497 0.0 7.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32102 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576787 CCMSLIB00013576787 32096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993497 0.0 7.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32096 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576787 CCMSLIB00011906145 43748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993493 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43748 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00005764095 3615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993489 3.6718 9.0 0.0010070801 274.275 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3615 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576395 10268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993487 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10268 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576281 38359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993485 3.57617 14.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38359 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00005763011 35204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993483 6.04242 7.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35204 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 55857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993483 6.04242 7.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55857 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005726492 28970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993479 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28970 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576495 68963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993476 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68963 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576495 CCMSLIB00013576229 20476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99347 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20476 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00003137743 78112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993466 0.0 11.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78112 1 Spectral Match to Biotin from NIST14 ESI qTof Isolated Data from Nediljko Budisa Data deposited by daniel M+H 245.095 244.088 1 58855 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137743 CCMSLIB00013576351 5372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993463 0.99197 23.0 0.0009765625 984.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5372 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00006377736 12412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993458 3.22245 14.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12412 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00005764095 28803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993457 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28803 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576307 12397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993453 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12397 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576189 53399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993443 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53399 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 53408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993443 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53408 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005764095 82841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993436 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82841 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00005732454 59056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99343 0.0 6.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59056 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 70974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99343 0.0 6.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70974 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 70460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99343 0.0 6.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70460 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 70604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99343 0.0 6.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70604 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 70990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99343 0.0 6.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70990 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 70583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99343 0.0 6.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70583 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005764095 80225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993425 3.6718 9.0 0.0010070801 274.275 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80225 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00012869679 66851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993425 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66851 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00005732454 80162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993422 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80162 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 80469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993422 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80469 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 80491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993422 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80491 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 80133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993422 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80133 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 50479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993422 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50479 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 79994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993422 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79994 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00013576189 64804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993411 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64804 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 64795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993411 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64795 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005766805 28799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993409 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28799 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013576307 68121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993404 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68121 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576636 12272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993398 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12272 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 12278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993398 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12278 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00005732454 2639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993394 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2639 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 77517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993394 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77517 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005764095 26376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993394 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26376 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00005732454 77486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993394 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77486 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 76757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993394 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76757 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 76932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993394 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76932 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 76956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993394 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76956 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00010122197 53390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993379 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53390 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576351 77554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993379 1.05397 20.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77554 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00006678643 5744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993377 0.0 6.0 0.0 190.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5744 1 N-ACETYL-GLUTAMIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037206 M+H 190.071 0.0 1 C/C(=N/C(CCC(=O)O)C(=O)O)/O """InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)""" 3 positive MONA 190.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678643 CCMSLIB00013576351 17024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993373 1.05397 21.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_17024 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576229 39364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99337 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39364 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00006377736 38361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993368 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38361 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00013576718 51325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993343 0.0 18.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51325 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00013576671 61413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993341 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61413 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576229 37996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993337 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37996 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010125778 36797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993336 0.0 9.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36797 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005763011 78627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993329 0.0 7.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78627 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00006377736 40772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993326 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40772 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00006377736 42382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993323 0.0 15.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42382 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00006377736 74423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993304 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74423 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00016354652 35458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993303 0.0 12.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35458 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00016339705 6671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993299 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6671 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00013576671 29328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993296 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29328 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576671 55301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993296 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55301 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00006377736 33718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993294 3.22245 14.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33718 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00003138714 47266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993286 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47266 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00016339506 68752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993281 4.32681 10.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68752 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 86105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993281 4.32681 10.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86105 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 85788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993281 4.32681 10.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85788 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 69273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993281 4.32681 10.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69273 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00006679384 22029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993278 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22029 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038491 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679384 CCMSLIB00013576351 23287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993277 1.05397 21.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23287 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00003140100 1786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993277 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1786 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013576395 12180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993274 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12180 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 12163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993274 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12163 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 79236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993274 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79236 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00006679220 76035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99327 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76035 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00006679220 32207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99327 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32207 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00003137138 69797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993268 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69797 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576591 63059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993266 1.55448 24.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63059 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00012869679 37950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993263 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37950 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576368 16311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993262 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16311 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013004501 79737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99324 0.0 8.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79737 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005464138 79611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993238 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79611 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00005464138 6551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993238 0.0 7.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6551 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00010125778 39335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993235 0.0 9.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39335 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576430 44522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993223 0.0 8.0 0.0 196.06 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44522 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00016341140 67246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993214 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67246 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 4696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993214 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4696 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00010121888 69307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993214 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69307 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00016341140 4212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993214 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4212 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 4794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993214 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4794 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576307 7171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993208 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7171 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00006377736 65121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993192 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65121 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00013576368 5265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.993186 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5265 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00005726492 12605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993176 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12605 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576189 16474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993176 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16474 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00006377736 36179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993174 3.22245 14.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36179 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00013576395 24277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993164 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24277 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 38262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993164 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38262 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 24256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993164 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24256 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00012869685 67681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993155 0.0 10.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67681 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00010125778 2275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993153 0.0 9.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2275 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005726492 7165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993149 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7165 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00005732454 27311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993144 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27311 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 27783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993144 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27783 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 27340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993144 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27340 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 27748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993144 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27748 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 27129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.993144 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27129 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 38279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993144 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38279 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00013576125 20169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993143 2.19306 15.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20169 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00006377736 4768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993104 3.22245 14.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4768 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00005763011 58267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993094 0.0 7.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58267 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00003136269 44795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993088 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44795 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00013576154 54944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993074 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54944 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00005726492 4179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993062 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4179 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00010125778 32467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993055 0.0 9.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32467 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576591 35700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993048 1.55448 24.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35700 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576595 55274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993045 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55274 1 histidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 156.077 155.069 1 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576595 CCMSLIB00010125778 45946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99304 0.0 9.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45946 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00006377736 16571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.993037 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16571 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00013576229 60652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993035 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60652 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576229 24878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993028 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24878 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010116047 52870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993017 0.0 9.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52870 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00010122197 71715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993013 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71715 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576591 56140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993013 0.0 25.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56140 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576229 39190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993007 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39190 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576229 41 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.993004 3.29544 23.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013004518 24245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.993003 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24245 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004518 CCMSLIB00003138714 40484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992994 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40484 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00003140100 55315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992987 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55315 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013576351 42361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992979 0.0 19.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42361 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576491 25169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992977 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25169 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00012869679 48299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992964 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48299 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576395 21091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992963 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21091 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 26168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992963 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26168 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 26148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992963 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26148 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 78875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992962 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78875 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576306 60253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992961 6.00904 8.0 0.0009918213 165.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60253 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576306 CCMSLIB00013576306 22035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992961 6.00904 8.0 0.0009918213 165.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22035 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576306 CCMSLIB00013576671 59378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992953 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59378 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 68424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992952 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68424 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576229 35699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99295 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35699 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576229 41272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992948 3.29544 24.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41272 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576229 54536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992948 1.69765 24.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54536 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00003140100 32496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992937 4.56759 9.0 0.0009918213 217.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32496 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00000578009 62450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992929 16.60682 7.0 0.0029907227 180.087 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62450 1 D-MANNOSAMINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 180.09 179.079 0 5505-63-5 440049 [H][C@@](N)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4-,5-,6-/m1/s1 1 Positive GNPS-EMBL-MCF 180.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13NO5 FZHXIRIBWMQPQF-KVTDHHQDSA-N FZHXIRIBWMQPQF Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578009 CCMSLIB00013576307 49936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992929 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49936 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00012176429 37430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992927 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37430 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576189 12392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992914 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12392 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576671 61473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992909 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61473 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00006377736 83602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992906 3.22245 14.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83602 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00013576495 77570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992882 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77570 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576495 CCMSLIB00013641011 76334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99288 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76334 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00006679249 42663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99288 0.0 9.0 0.0 222.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42663 1 N-ACETYL-GLUCOSAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037235 M+H 222.097 0.0 1 C/C(=N/[C@@H]1[C@H]([C@@H]([C@@H](CO)OC1O)O)O)/O """InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1""" 3 positive MONA 222.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H15NO6 OVRNDRQMDRJTHS-RTRLPJTCSA-N OVRNDRQMDRJTHS Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679249 CCMSLIB00013641011 76342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99288 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76342 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 24479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99288 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24479 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 24491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99288 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24491 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013576118 1535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992878 0.0 6.0 0.0 192.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1535 1 5-Hydroxyindole-3-acetic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 192.065 191.058 1 C1=CC2=C(C=C1O)C(=CN2)CC(=O)O InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 192.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H9NO3 DUUGKQCEGZLZNO-UHFFFAOYSA-N DUUGKQCEGZLZNO Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576118 CCMSLIB00012869679 25030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992871 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25030 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00005764095 1650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992855 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1650 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013641074 3227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992848 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3227 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 2818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992848 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2818 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 2801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992848 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2801 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 2699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992848 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2699 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 43122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992848 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43122 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 43798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992848 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43798 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 44053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992848 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44053 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 44183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992848 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44183 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 42803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992848 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42803 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 42848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992848 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42848 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 42943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992848 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42943 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 43083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992848 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43083 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00010125778 35283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992842 0.0 9.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35283 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576229 71369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99284 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71369 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00005764095 47285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992835 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47285 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576351 54561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992832 0.0 18.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54561 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576388 4597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.992828 2.34552 13.0 0.0009765625 416.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4597 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00013004501 55219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992826 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55219 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00006678905 85052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992823 0.0 6.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85052 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00013576430 65895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992823 5.13659 8.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65895 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00006678905 85054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992823 0.0 6.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85054 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006377875 84261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992814 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84261 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377875 CCMSLIB00010125778 22031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992811 0.0 9.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22031 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005764095 47284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992808 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47284 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00012869679 86602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9928 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86602 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00006377736 46926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992799 3.22245 14.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46926 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00013004518 43192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992797 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43192 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004518 CCMSLIB00010125778 79823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99278 0.0 9.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79823 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576437 5360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992763 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5360 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576437 CCMSLIB00013576437 5364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992763 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5364 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576437 CCMSLIB00013576154 42378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992735 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42378 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576125 4972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992732 4.31967 14.0 0.0019836426 459.214 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4972 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00005764095 56126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99273 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56126 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00012869679 42256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992726 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42256 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00012176429 48297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992714 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48297 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010125778 22464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99271 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22464 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012869679 22680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992705 5.78599 7.0 0.0010070801 174.056 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22680 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00016354652 4682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.992697 0.0 10.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4682 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00012869685 83920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992696 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83920 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00006679758 66836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992691 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66836 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037518 M+H 220.118 0.0 1 CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679758 CCMSLIB00010122918 12395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992691 0.0 7.0 0.0 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12395 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00010125778 58465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992686 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58465 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013004501 36655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992682 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36655 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00003137232 58616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992677 5.44717 6.0 0.0009918213 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58616 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1 60184 3 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00013576395 20002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992662 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20002 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 19980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992662 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19980 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 65947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992662 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65947 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00016341151 39092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992661 0.0 10.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39092 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 27740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992661 0.0 10.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27740 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00006377736 23908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992654 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23908 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00003137743 49837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992641 0.0 11.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49837 1 Spectral Match to Biotin from NIST14 ESI qTof Isolated Data from Nediljko Budisa Data deposited by daniel M+H 245.095 244.088 1 58855 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137743 CCMSLIB00003137743 36394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992641 0.0 11.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36394 1 Spectral Match to Biotin from NIST14 ESI qTof Isolated Data from Nediljko Budisa Data deposited by daniel M+H 245.095 244.088 1 58855 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137743 CCMSLIB00010125778 36852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992638 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36852 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576343 42359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992638 5.92118 6.0 0.0010070801 170.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42359 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00016354652 65499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992621 0.0 11.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65499 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00012869679 56206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992619 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56206 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00016341151 1273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992617 2.28506 10.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1273 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00013576189 50122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992605 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50122 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00012176429 56670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992597 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56670 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006679138 46245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992592 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46245 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037200 M+H 220.118 0.0 1 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679138 CCMSLIB00013576591 50125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992583 0.0 26.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50125 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00003140100 22651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992568 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22651 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00016338904 15292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992561 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15292 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 15282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992561 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15282 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 15266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992561 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15266 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00013576351 71378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992561 1.05397 22.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71378 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016338904 15152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992561 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15152 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 15298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992561 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15298 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 15293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992561 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15293 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00016338904 15276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992561 5.50697 6.0 0.0009918213 180.102 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15276 1 Candidate Tyramine-C2:0 (delta mass:42.0113) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 180.103 180.103 0 CC(=O)NCCc1ccc(O)cc1 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 180.103 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N ATDWJOOPFDQZNK Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338904 CCMSLIB00003137743 49838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992559 0.0 11.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49838 1 Spectral Match to Biotin from NIST14 ESI qTof Isolated Data from Nediljko Budisa Data deposited by daniel M+H 245.095 244.088 1 58855 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137743 CCMSLIB00003137743 36395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992559 0.0 11.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36395 1 Spectral Match to Biotin from NIST14 ESI qTof Isolated Data from Nediljko Budisa Data deposited by daniel M+H 245.095 244.088 1 58855 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137743 CCMSLIB00013004501 77938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992556 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77938 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 87788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992554 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87788 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00016341140 29998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992552 2.36763 12.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29998 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 30538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992552 2.36763 12.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30538 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 68566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992552 2.36763 12.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68566 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 30640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992552 2.36763 12.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30640 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576307 198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992549 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_198 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00006679220 88053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992517 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88053 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00013004501 23127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992517 0.0 9.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23127 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00012869685 74133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992515 0.0 10.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74133 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00006377736 82509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992504 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82509 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00013576357 71379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9925 0.0 17.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71379 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00005764095 24345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992498 3.6718 9.0 0.0010070801 274.275 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24345 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576158 62685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992481 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62685 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00010125778 81084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992468 0.0 9.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81084 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012869685 81340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992465 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81340 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576125 55282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992459 2.19306 16.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55282 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013004501 865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992449 0.0 8.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_865 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576229 3417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992446 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3417 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00006678905 77181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992435 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77181 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 2520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992435 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2520 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 2525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992435 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2525 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 77176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992435 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77176 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00010122197 56222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992421 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56222 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576491 77532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992409 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77532 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00010122197 37277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992406 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37277 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576229 28929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992391 3.29544 23.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28929 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576182 27763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992384 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27763 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00013576182 27446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992384 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27446 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00013576182 27516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992384 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27516 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00013576182 27747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992384 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27747 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00013576734 66130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992384 4.47442 9.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66130 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576229 63058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992384 3.29544 22.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63058 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576182 55716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992384 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55716 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00013576182 27529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992384 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27529 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00012869679 52561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992382 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52561 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576395 49124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992381 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49124 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 49100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992381 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49100 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 32601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992375 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32601 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005764095 7725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992363 3.6718 9.0 0.0010070801 274.275 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7725 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00005764095 5640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992354 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5640 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00010125778 72337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99235 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72337 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010125778 83661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99235 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83661 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576229 51319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992335 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51319 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013004518 36329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992334 0.0 6.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36329 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004518 CCMSLIB00010125778 68954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992333 0.0 9.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68954 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576189 84238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99233 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84238 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576357 33721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992323 0.0 17.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33721 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576158 2084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992318 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2084 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013004501 26597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992312 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26597 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576388 70908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992311 0.0 13.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70908 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00005764095 80224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99231 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80224 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00016343993 36014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992308 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36014 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 36021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992308 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36021 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 72641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992308 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72641 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 72631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992308 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72631 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00013576229 5493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992295 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5493 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00016354652 56193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992292 4.07451 11.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56193 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00010125778 87804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992285 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87804 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576229 52463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992281 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52463 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00005763011 12677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992277 6.04242 7.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12677 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013004501 3037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992276 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3037 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013641011 2864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992268 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2864 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 2799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992268 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2799 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 84469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992268 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84469 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 84437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992268 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84437 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00005464219 19949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992264 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19949 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 19953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992264 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19953 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 19961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992264 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19961 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013004501 16669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992258 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16669 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010116559 64032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992255 0.0 11.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64032 1 naringenin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 273.076 0.0 1 O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 """InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2""" 3 Positive BERKELEY-LAB 273.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116559 CCMSLIB00016341151 69008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992251 2.28506 10.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69008 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341140 46229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992249 2.36763 13.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46229 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 30474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992249 2.36763 13.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30474 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 46849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992249 2.36763 13.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46849 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 46978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992249 2.36763 13.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46978 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576591 64025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992241 1.55448 24.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64025 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013641011 66417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99224 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66417 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 66425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99224 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66425 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 26361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99224 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26361 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 26441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99224 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26441 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00012869685 4670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992239 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4670 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013004501 17155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992238 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17155 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 44322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992235 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44322 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576158 32100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992223 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32100 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00010125778 26270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992221 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26270 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013004501 57362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99222 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57362 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576229 50011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992219 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50011 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010122197 34278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992211 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34278 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576644 39643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992201 0.0 13.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39643 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00003134760 68038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992185 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68038 1 Spectral Match to L-Tyrosine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 182.081 0.0 1 60184 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134760 CCMSLIB00010116047 23941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992183 3.2889 9.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23941 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00013576368 53794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992179 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53794 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 87049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992179 5.60028 7.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87049 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00016354652 39772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992171 0.0 11.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39772 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00012869685 30045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992161 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30045 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013004501 78957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99216 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78957 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010125778 3172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992157 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3172 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010122197 30043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992149 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30043 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013004501 33113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992136 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33113 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00003137138 66822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992133 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66822 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00010122197 73758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992127 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73758 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00010125778 55924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992117 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55924 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010125778 45184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9921 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45184 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464219 77507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992097 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77507 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 77491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992097 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77491 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 77497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992097 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77497 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00012869679 67907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992094 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67907 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00012869685 1562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992088 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1562 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00010125778 56826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992087 0.0 9.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56826 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010125778 87751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992085 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87751 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010125778 22672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992078 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22672 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00006679220 55715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992074 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55715 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00006679220 27762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992074 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27762 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00013576307 81497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992072 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81497 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 81218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992072 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81218 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 81120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992072 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81120 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 87911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992072 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87911 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 88146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992072 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88146 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 81200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992072 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81200 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00010122197 30908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992071 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30908 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013004501 86709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992065 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86709 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005764095 56609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.992061 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56609 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00010121888 49993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992046 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49993 1 D-Tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1 NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 3 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121888 CCMSLIB00013004501 56944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992041 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56944 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010124466 43137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992034 0.0 7.0 0.0 162.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43137 1 Indole-3-carboxylic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 162.055 0.0 1 O=C(O)c1c[nH]c2ccccc12 """InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)""" 3 Positive BERKELEY-LAB 162.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H7NO2 KMAKOBLIOCQGJP-UHFFFAOYSA-N KMAKOBLIOCQGJP Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124466 CCMSLIB00013004501 43736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992026 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43736 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576644 83600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992025 0.0 13.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83600 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00013576306 22036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.992021 6.00904 8.0 0.0009918213 165.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22036 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576306 CCMSLIB00013576306 60254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.992021 6.00904 8.0 0.0009918213 165.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60254 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576306 CCMSLIB00000209584 79734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99202 0.0 9.0 0.0 172.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79734 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3 Positive MASSBANK 172.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO2 UGJMXCAKCUNAIE-UHFFFAOYSA-N UGJMXCAKCUNAIE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000209584 CCMSLIB00013576636 21544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992003 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21544 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 21549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.992003 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21549 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013004501 14094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.992002 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14094 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576229 54000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991999 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54000 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00003140100 66026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991994 0.0 8.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66026 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00005726868 40616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991994 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40616 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00013004501 24049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991993 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24049 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00006679384 46280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991982 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46280 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038491 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679384 CCMSLIB00005464219 25905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991981 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25905 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 25901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991981 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25901 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 25917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991981 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25917 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576229 44530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991978 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44530 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010125778 25965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991973 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25965 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013004501 80886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991971 0.0 9.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80886 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010125778 32093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991971 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32093 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576368 34846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991956 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34846 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013004501 22213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991956 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22213 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576158 71798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991954 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71798 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00013576430 23641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991952 0.0 7.0 0.0 196.06 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23641 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00013576229 55784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991951 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55784 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00012869679 5121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.991942 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5121 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013004501 83810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991942 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83810 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010125778 63938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991941 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63938 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00016341151 45019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991933 2.28506 10.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45019 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00013576661 38360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991932 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38360 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576661 24883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991929 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24883 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013004501 31075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991924 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31075 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00003136269 58534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991921 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58534 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136269 CCMSLIB00010125778 62648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991921 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62648 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013004501 70950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991919 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70950 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00003137247 53972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991915 21.16196 9.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53972 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00003137138 65944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991913 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65944 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00005464388 83894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991906 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83894 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013004501 38180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991905 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38180 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576307 2310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991896 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2310 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 84320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991896 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84320 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 84402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991896 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84402 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 2432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991896 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2432 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 2502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991896 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2502 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 2308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991896 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2308 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576734 32869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991885 0.0 8.0 0.0 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32869 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00016354652 44822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991885 4.07451 12.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44822 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00013576734 32897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991885 0.0 8.0 0.0 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32897 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576636 45747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991885 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45747 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 45742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991885 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45742 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00006377736 53490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991879 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53490 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00010125778 44505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991875 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44505 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464298 51949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991874 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51949 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 75339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991874 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75339 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00013004501 40671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991874 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40671 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 23716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991873 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23716 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010122197 76223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991861 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76223 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00005764095 54717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991858 3.6718 9.0 0.0010070801 274.275 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54717 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576395 34687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991848 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34687 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 61851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991848 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61851 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 61884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991848 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61884 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013004501 4669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991847 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4669 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 16975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991839 6.51901 9.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16975 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576395 46484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991826 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46484 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 28411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991826 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28411 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 28365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991826 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28365 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00003140100 78655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991813 0.0 8.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78655 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00010125778 23189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991806 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23189 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010125778 19408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991804 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19408 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576307 38133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991803 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38133 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 37906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991803 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37906 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 27206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991803 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27206 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 27208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991803 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27208 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 27560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991803 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27560 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 27457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991803 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27457 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00010122197 29990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991801 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29990 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576671 54834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991783 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54834 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576343 50137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991774 0.0 6.0 0.0 170.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50137 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00013576357 52469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991773 0.0 17.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52469 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00003138714 42266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991773 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42266 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00013576307 71808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99177 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71808 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013004501 5258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991768 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5258 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010122197 65263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991767 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65263 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576229 39714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991766 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39714 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00016341140 52933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991766 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52933 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 37240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991766 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37240 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 36818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991766 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36818 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 37173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991766 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37173 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00006679758 54920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991766 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54920 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037518 M+H 220.118 0.0 1 CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679758 CCMSLIB00013576229 65115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991765 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65115 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010125778 32741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991759 0.0 9.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32741 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012176438 16467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991748 5.56244 8.0 0.0010070801 181.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16467 1 Caffeic Acid LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 181.05 180.042 1 331-39-5 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ 3 Positive GNPS-LIBRARY 181.05 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O4 QAIPRVGONGVQAS-DUXPYHPUSA-N QAIPRVGONGVQAS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176438 CCMSLIB00013576229 16568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991743 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16568 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576369 77455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99174 0.0 8.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77455 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00013576368 71633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99173 0.0 7.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71633 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 71617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99173 0.0 7.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71617 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013583338 77149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991729 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77149 1 PANTOTHENATE ESI Orbitrap Commercial Aron David Hattan M+H 220.118 219.111 1 79-83-4 CC(C)(CO)C(O)C(=O)NCCC(O)=O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) 1 Positive GNPS-LIBRARY 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583338 CCMSLIB00005464388 30682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991727 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30682 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 68972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991727 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68972 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00010122197 83918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991726 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83918 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00005764095 70971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991717 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70971 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00010125778 37473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991713 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37473 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013004501 38323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991707 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38323 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010125778 66056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991688 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66056 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00003137247 64613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991688 21.16196 8.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64613 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576369 41914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991684 0.0 8.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41914 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00005763011 70853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991682 0.0 7.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70853 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00010125778 42781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991679 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42781 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013004518 27389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991675 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27389 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004518 CCMSLIB00013004501 35672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991666 0.0 8.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35672 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00016341140 73747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991665 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73747 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 74292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991665 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74292 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 51960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991665 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51960 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 74409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991665 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74409 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576734 55089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991664 0.0 8.0 0.0 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55089 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 55067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991664 0.0 8.0 0.0 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55067 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576351 42902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99166 0.0 20.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42902 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576591 16569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991658 0.0 24.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16569 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00005464219 36993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991657 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36993 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 37009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991657 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37009 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 36999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991657 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36999 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00016354652 83925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991657 0.0 10.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83925 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00013576368 12316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991653 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12316 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00010125778 88318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991647 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88318 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00003137138 21396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991641 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21396 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576351 6579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991641 0.0 21.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6579 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00006377736 84743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991638 0.0 15.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84743 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00013576357 29643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991629 0.0 17.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29643 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576671 587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991628 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_587 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576369 84248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991623 4.4744 8.0 0.0010070801 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84248 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00016341140 46656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991622 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46656 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 37872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991622 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37872 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341133 43854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991622 2.3789 14.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43854 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341140 46160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991622 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46160 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 46756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991622 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46756 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341133 43757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991622 2.3789 14.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43757 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00010125778 70850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991621 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70850 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576351 36309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991619 1.05397 21.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36309 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00010125778 77361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991619 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77361 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010125778 1258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991615 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1258 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013004501 48792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991614 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48792 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00011435139 37299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991609 0.0 7.0 0.0 266.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37299 1 histamine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 266.223 265.215 1 CCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C15H27N3O/c1-2-3-4-5-6-7-8-9-15(19)18-11-10-14-16-12-13-17-14/h12-13H,2-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 266.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H27N3O ZEPLTGBMEZVXSC-UHFFFAOYSA-N ZEPLTGBMEZVXSC Lipids and lipid-like molecules Fatty Acyls Fatty amides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435139 CCMSLIB00013004501 83746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991608 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83746 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010125778 69567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991597 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69567 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576481 50996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991597 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50996 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00005755281 49836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991596 0.0 11.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49836 1 Massbank: biotin|5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 245.095 0.0 1 58-85-5 O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21 1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive MASSBANK 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755281 CCMSLIB00005755281 36393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991596 0.0 11.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36393 1 Massbank: biotin|5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 245.095 0.0 1 58-85-5 O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21 1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive MASSBANK 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755281 CCMSLIB00013004518 55925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991594 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55925 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004518 CCMSLIB00012176429 49435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991587 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49435 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013004501 3199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991582 0.0 8.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3199 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005764095 44857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991574 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44857 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013004501 12047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991572 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12047 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005726492 82881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991568 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82881 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00016341140 2056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991567 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2056 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 58191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991567 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58191 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00010125778 38784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991559 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38784 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576671 54994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991546 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54994 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00010122197 50669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991544 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50669 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576734 66128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991543 0.0 8.0 0.0 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66128 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576281 56142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991542 0.0 13.0 0.0 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56142 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576388 41736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991538 0.0 13.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41736 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00013576635 69795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991531 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69795 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576635 69791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991531 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69791 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00005764095 22248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991529 3.6718 9.0 0.0010070801 274.275 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22248 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00010125778 61313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991527 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61313 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012869679 48313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991519 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48313 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00010122197 23698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991516 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23698 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00010125778 21537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991516 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21537 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576734 71445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991512 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71445 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991512 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71516 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991512 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71773 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991512 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71613 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991512 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71882 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991512 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71451 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00012869685 54063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991502 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54063 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00012869679 1599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991501 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1599 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00010122197 64997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9915 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64997 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00005464388 2021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991499 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2021 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 12577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991499 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12577 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00003140100 53568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991496 0.0 8.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53568 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013576281 64426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99149 0.0 13.0 0.0 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64426 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00010125778 83166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991483 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83166 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005763011 61397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991465 0.0 7.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61397 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 53894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991465 0.0 7.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53894 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576106 3409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991461 5.13659 8.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3409 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576106 CCMSLIB00010125778 56477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991459 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56477 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576671 69793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991453 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69793 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00010125778 20617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991452 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20617 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464388 18114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99145 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18114 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 80976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99145 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80976 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576229 20174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991448 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20174 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010125778 54827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991448 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54827 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00006679758 38953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991445 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38953 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037518 M+H 220.118 0.0 1 CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679758 CCMSLIB00016341140 7845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991443 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7845 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 38806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991443 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38806 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 39245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991443 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39245 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 39177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991443 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39177 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00012869679 82709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991439 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82709 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013004501 41292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991438 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41292 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010122197 38043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99143 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38043 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013004501 71892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991429 0.0 8.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71892 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576636 54383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991428 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54383 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 54388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991428 6.71127 7.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54388 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00010125778 54343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991423 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54343 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005732454 26856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991423 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26856 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 26482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991423 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26482 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 52263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991423 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52263 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 26636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991423 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26636 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 26819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991423 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26819 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00005732454 26614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991423 6.53583 6.0 0.0010070801 154.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26614 1 Massbank:EQ329903 Dopamine|4-(2-aminoethyl)benzene-1,2-diol ESI Hybrid FT Isolated Massbank Massbank M+H 154.086 0.0 1 51-61-6 C1=CC(=C(C=C1CCN)O)O 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 3 Positive MASSBANK 154.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732454 CCMSLIB00004691569 16202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99142 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16202 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 83702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99142 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83702 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576351 39193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991415 1.05397 24.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39193 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576229 16475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991411 3.29544 22.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16475 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010125778 69297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991406 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69297 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00016341140 88156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991399 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88156 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 81829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991399 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81829 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00010125778 63191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991397 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63191 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010119689 50134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991392 0.0 6.0 0.0 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50134 1 p-coumaric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 165.055 0.0 1 O=C(O)C=Cc1ccc(O)cc1 """InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+""" 3 Positive BERKELEY-LAB 165.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O3 NGSWKAQJJWESNS-UHFFFAOYSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119689 CCMSLIB00012869679 64514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991384 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64514 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00010125778 86440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991382 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86440 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576661 1550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991379 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1550 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00010125778 64614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991373 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64614 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005764095 76770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991372 3.6718 9.0 0.0010070801 274.275 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76770 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00005464219 83796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991363 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83796 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 83805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991363 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83805 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00010122197 25182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991363 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25182 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00005464219 83791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991363 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83791 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00010122197 54807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991353 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54807 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00010125778 50103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991352 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50103 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013004501 4313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991352 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4313 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00012869685 20516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991337 0.0 10.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20516 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00012869685 37595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991329 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37595 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013004501 40263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991329 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40263 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010125778 86281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991322 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86281 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010122197 48311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991322 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48311 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00016354652 8147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991315 4.07451 11.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8147 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00004691569 53107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991314 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53107 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 59259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991314 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59259 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00010125778 70147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991312 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70147 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464219 85982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991309 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85982 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 85964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991309 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85964 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 85971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991309 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85971 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00010125778 70042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991291 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70042 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012869685 16779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991288 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16779 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00016341140 58414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991287 0.0 11.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58414 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 58346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991287 0.0 11.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58346 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 57971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991287 0.0 11.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57971 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 49048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991287 0.0 11.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49048 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013004501 28681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991277 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28681 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00012869685 49437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991277 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49437 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00003137247 25144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991273 21.16196 8.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25144 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00010125778 38585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991262 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38585 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576229 20556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991257 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20556 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010125778 39500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991256 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39500 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576636 50395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991247 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50395 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 50390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991247 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50390 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 80329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991247 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80329 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 80334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991247 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80334 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00003137247 58008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991231 21.16196 9.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58008 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576229 49327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991224 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49327 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013004501 35761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991207 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35761 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576344 84260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991199 0.0 15.0 0.0 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84260 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576344 CCMSLIB00005464388 22039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991193 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22039 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576125 54547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991191 2.19306 14.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54547 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013576395 594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991181 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_594 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 64638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991181 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64638 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 64653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991181 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64653 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00010125778 3658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99118 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3658 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576307 670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991167 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_670 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991167 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_692 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991167 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68209 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991167 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68297 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991167 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68247 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991167 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68243 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00006377676 66838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991164 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66838 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377676 CCMSLIB00013576661 52466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991159 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52466 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00010122197 20514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991151 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20514 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576229 72350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99115 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72350 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576635 5713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.991147 0.0 7.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5713 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576635 CCMSLIB00013576636 44869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991146 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44869 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 55386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991146 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55386 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 44874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991146 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44874 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 55391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991146 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55391 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00010122197 87449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991143 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87449 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00005726492 24401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99114 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24401 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00005726492 1981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991138 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1981 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576430 56694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991136 5.13659 8.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56694 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00013576395 76652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991133 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76652 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 79279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991133 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79279 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 79225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991133 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79225 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00012869685 22542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99113 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22542 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576357 16573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991129 0.0 17.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16573 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00010122197 61286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991128 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61286 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013004501 6549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991121 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6549 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00012176429 71660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991109 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71660 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00005726492 46576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991107 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46576 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00016354652 96 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991101 0.0 11.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_96 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00013576661 31912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991099 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31912 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013004501 77513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991098 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77513 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 15853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991095 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15853 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00016341151 34848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991095 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34848 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 40423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991095 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40423 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00013576491 50009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991085 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50009 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00005765280 1606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.991078 4.25441 8.0 0.0009918213 233.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_1606 1 Massbank:LU096103 Melatonin ESI Hybrid FT Isolated Massbank Massbank M+H 233.128 0.0 1 73-31-4 COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) 3 Positive MASSBANK 233.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N DRLFMBDRBRZALE Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765280 CCMSLIB00013576229 43749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991075 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43749 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010122197 63773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991074 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63773 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00016354652 55999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991069 0.0 11.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55999 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00010125778 36728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991067 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36728 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00016341386 2923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991061 2.07164 11.0 0.0009765625 471.394 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2923 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 84498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991061 2.07164 11.0 0.0009765625 471.394 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84498 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00013576351 64030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991058 1.05397 20.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64030 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016354652 432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991058 0.0 12.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_432 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00010125778 47321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991046 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47321 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013004501 16574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.991045 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16574 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010142510 61317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.991045 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61317 1 5'-adenylic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" UDMBCSSLTHHNCD-KQYNXXCUSA-N 3 Positive MCE-DRUG 348.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142510 CCMSLIB00013576351 46246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991029 0.0 22.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46246 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013004501 24584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99102 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24584 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576671 85053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.991013 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85053 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00005464188 53207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991011 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53207 1 CITRULLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 176.103 175.096 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 1 Positive GNPS-MSMLS 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464188 CCMSLIB00013576644 70794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991011 3.57616 14.0 0.0009765625 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70794 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00005464188 37272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.991011 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37272 1 CITRULLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 176.103 175.096 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 1 Positive GNPS-MSMLS 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464188 CCMSLIB00005464219 12230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991006 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12230 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 12039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991006 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12039 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 12045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991006 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12045 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 12042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.991006 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12042 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00016341140 82095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990991 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82095 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 48790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990991 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48790 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 81655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990991 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81655 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 82186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990991 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82186 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576344 63061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990979 3.22246 15.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63061 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576344 CCMSLIB00012869685 50406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990976 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50406 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00010122197 62132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990975 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62132 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00004719836 42344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990971 0.0 13.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42344 1 Catechin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF002052 [M+H]+ 291.086 0.0 1 Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719836 CCMSLIB00016354652 4586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.990966 0.0 11.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4586 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00010125778 2077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990966 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2077 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013004501 17126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990963 0.0 7.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17126 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00010125778 32229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990963 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32229 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010125778 85045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990961 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85045 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010125778 21380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99096 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21380 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00016341151 8026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990959 0.0 10.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8026 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 39118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990959 0.0 10.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39118 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00013576343 74422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990957 5.92118 6.0 0.0010070801 170.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74422 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00013576491 52459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990956 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52459 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576351 69246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990954 1.05397 23.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69246 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576491 53998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990953 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53998 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576189 73100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990953 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73100 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576125 38351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990951 2.19306 17.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38351 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00004691569 39283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990948 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39283 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 8122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990948 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8122 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00012869685 67644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990941 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67644 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00010125778 61754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990939 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61754 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013004501 38425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990935 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38425 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576491 1108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990935 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1108 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00010125778 5452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990925 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5452 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00003137247 65185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990917 21.16196 8.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65185 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00010125778 46282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990916 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46282 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013004501 79378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990912 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79378 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576491 82899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990911 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82899 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576491 12335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990911 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12335 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576491 44460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990908 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44460 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576229 42891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990894 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42891 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010142510 45187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990894 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45187 1 5'-adenylic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" UDMBCSSLTHHNCD-KQYNXXCUSA-N 3 Positive MCE-DRUG 348.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142510 CCMSLIB00012869685 66002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990894 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66002 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576661 54557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990889 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54557 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00010122197 66000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990888 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66000 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576491 37992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990886 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37992 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576368 13335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990879 5.60028 6.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13335 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 1325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990879 5.60028 6.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1325 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00010125778 58609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990875 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58609 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012176429 1047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990873 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1047 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00005464298 43427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990871 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43427 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 2961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990871 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2961 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00013576491 9709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99087 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9709 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576351 33720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990867 1.05397 23.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33720 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00003140100 5001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.990862 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5001 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00005464219 26558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990862 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26558 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 26570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990862 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26570 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 26562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990862 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26562 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00012869679 46562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99086 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46562 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576315 174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990858 0.0 20.0 0.0 437.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_174 1 Phloridzin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 437.144 436.137 1 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 437.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N IOUVKUPGCMBWBT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576315 CCMSLIB00004691569 3135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990856 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3135 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 84620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990856 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84620 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00010125778 30065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990855 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30065 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012869685 41359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990849 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41359 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00010122197 54062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990847 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54062 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00004691569 79835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990846 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79835 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 51481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990846 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51481 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576491 36304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990845 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36304 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00005464388 40486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990842 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40486 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 34969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990842 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34969 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00010125778 63497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990838 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63497 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576491 40762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99083 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40762 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00000209572 38187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990827 5.85059 9.0 0.0010070801 172.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38187 1 Massbank:EA256104 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3 Positive MASSBANK 172.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO2 UGJMXCAKCUNAIE-UHFFFAOYSA-N UGJMXCAKCUNAIE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000209572 CCMSLIB00012288027 34721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990825 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34721 1 adenosine 5'-monophosphate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012288027 CCMSLIB00003139733 42900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990824 0.0 15.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42900 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139733 CCMSLIB00003139733 42906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990824 0.0 15.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42906 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139733 CCMSLIB00003139733 42909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990824 0.0 15.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42909 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139733 CCMSLIB00013576734 12403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990821 0.0 8.0 0.0 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12403 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 12375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990821 0.0 8.0 0.0 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12375 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00016341151 67100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990806 0.0 10.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67100 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 87912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990806 0.0 10.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87912 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00013004501 22102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990805 0.0 7.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22102 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005464219 6686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990804 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6686 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 6692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990804 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6692 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 6702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990804 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6702 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576395 3281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990802 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3281 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00011435606 75865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990799 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75865 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 31871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990799 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31871 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 31891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990799 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31891 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 31973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990799 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31973 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 75911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990799 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75911 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00012869679 46089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990799 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46089 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00011435606 75855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990799 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75855 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00013576125 57506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990798 2.19306 15.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57506 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013576491 74414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990797 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74414 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576671 50237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990795 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50237 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576491 65100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990794 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65100 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00016341151 64439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990789 2.28506 10.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64439 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 20990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990789 2.28506 10.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20990 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00003140100 70414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990787 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70414 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00005766805 8204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990783 3.33134 10.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8204 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013004501 67350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990783 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67350 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576491 24873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990782 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24873 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00012176429 80750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990781 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80750 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012176429 29294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990781 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29294 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010125778 73631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990779 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73631 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010122197 61364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990776 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61364 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576491 4974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990772 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4974 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00010122197 4731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990768 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4731 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00010125778 81263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990755 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81263 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00003137247 23188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990744 17.61706 8.0 0.005004883 284.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23188 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576491 817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990743 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_817 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00003137247 72336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990738 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72336 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576307 20905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990736 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20905 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 81272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990736 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81272 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 20846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990736 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20846 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 20712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990736 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20712 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 20710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990736 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20710 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 81382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990736 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81382 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576229 42347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990735 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42347 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00011434845 37298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990733 0.0 7.0 0.0 210.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37298 1 histamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 210.16 209.153 1 CCCCCC(NCCC1=NC=CN1)=O InChI=1S/C11H19N3O/c1-2-3-4-5-11(15)14-7-6-10-12-8-9-13-10/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 210.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19N3O VNJMXQMPKVZXSQ-UHFFFAOYSA-N VNJMXQMPKVZXSQ Lipids and lipid-like molecules Fatty Acyls Fatty amides Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434845 CCMSLIB00011434845 37302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990733 0.0 7.0 0.0 210.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37302 1 histamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 210.16 209.153 1 CCCCCC(NCCC1=NC=CN1)=O InChI=1S/C11H19N3O/c1-2-3-4-5-11(15)14-7-6-10-12-8-9-13-10/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 210.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19N3O VNJMXQMPKVZXSQ-UHFFFAOYSA-N VNJMXQMPKVZXSQ Lipids and lipid-like molecules Fatty Acyls Fatty amides Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434845 CCMSLIB00011434845 37289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990733 0.0 7.0 0.0 210.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37289 1 histamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 210.16 209.153 1 CCCCCC(NCCC1=NC=CN1)=O InChI=1S/C11H19N3O/c1-2-3-4-5-11(15)14-7-6-10-12-8-9-13-10/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 210.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19N3O VNJMXQMPKVZXSQ-UHFFFAOYSA-N VNJMXQMPKVZXSQ Lipids and lipid-like molecules Fatty Acyls Fatty amides Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434845 CCMSLIB00003140100 38641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990732 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38641 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00010125778 24439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990725 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24439 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576491 70780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990723 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70780 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576491 54549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990722 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54549 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00012869679 49476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99072 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49476 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576491 78639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990714 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78639 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00010125778 49927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990709 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49927 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005726492 25384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990704 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25384 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00004691569 87976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990695 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87976 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576491 35696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990695 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35696 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00004691569 67209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990695 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67209 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00010122197 77388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990693 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77388 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00010122197 55623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990692 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55623 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576229 39639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990692 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39639 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010125778 32092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990689 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32092 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464388 19814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990688 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19814 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576229 51919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990684 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51919 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013004501 48067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990682 0.0 7.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48067 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00003137247 2276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990681 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2276 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576158 5718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.990676 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5718 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576158 CCMSLIB00012869685 61366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99067 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61366 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00016341140 33797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99066 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33797 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 45225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99066 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45225 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 33353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99066 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33353 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 33739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99066 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33739 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013004501 4300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990658 0.0 7.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4300 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576491 23637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990656 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23637 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00016354652 82690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990655 4.07451 11.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82690 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00013576491 34312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990653 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34312 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00012176429 901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990644 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_901 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010125778 5352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990643 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5352 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576491 49822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990638 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49822 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00012869679 903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990636 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_903 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00005464298 2519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990629 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2519 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 77175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990629 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77175 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464219 48775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990627 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48775 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 48778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990627 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48778 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 48788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990627 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48788 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576491 70015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990625 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70015 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00010125778 44583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990621 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44583 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576430 16466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990621 5.13659 8.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16466 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00013576491 24976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990614 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24976 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00010122197 12685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990611 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12685 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576351 68563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990611 1.05397 21.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68563 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013004518 28644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99061 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28644 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004518 CCMSLIB00010125778 12564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990603 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12564 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464219 35662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990592 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35662 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 35660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990592 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35660 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 35669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990592 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35669 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576395 26997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990589 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26997 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 48122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990589 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48122 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 26982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990589 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26982 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576491 72347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990588 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72347 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576491 2038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990585 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2038 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576125 44459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990582 4.31967 13.0 0.0019836426 459.214 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44459 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013576661 25835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990581 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25835 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00010122197 16777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990581 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16777 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00010125778 65245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990574 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65245 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576718 35707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990568 0.0 16.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35707 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00010113871 83101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990566 0.0 7.0 0.0 203.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83101 1 2-[2-(2-methylpropanoylamino)acetylamino]acetic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 203.103 0.0 1 CC(C)C(O)=NCC(O)=NCC(=O)O """InChI=1S/C8H14N2O4/c1-5(2)8(14)10-3-6(11)9-4-7(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,10,14)(H,12,13)""" 3 Positive BERKELEY-LAB 203.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14N2O4 HZXKIWTUQWWSDX-UHFFFAOYSA-N HZXKIWTUQWWSDX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113871 CCMSLIB00010122197 36945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990564 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36945 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00016341151 86980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990563 2.28506 10.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86980 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 53675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990563 2.28506 10.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53675 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00013576229 29632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990563 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29632 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00005464298 52729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990558 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52729 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 58596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990558 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58596 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00010125778 29285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990555 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29285 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576491 77551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990552 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77551 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00003137247 43842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990548 21.16196 8.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43842 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576491 51316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990543 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51316 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00006377736 25180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990542 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25180 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00003137247 1257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990534 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1257 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576491 82496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99053 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82496 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013004501 36695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990529 0.0 7.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36695 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 59385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990529 0.0 7.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59385 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00005464388 54173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990528 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54173 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013641525 26613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990515 0.0 9.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26613 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00013641525 52062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990515 0.0 9.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52062 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00013641525 26593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990515 0.0 9.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26593 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00013641525 52053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990515 0.0 9.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52053 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00013576229 86726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990512 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86726 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00016341140 68916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990511 2.36763 11.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68916 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 6262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990511 2.36763 11.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6262 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00010125778 49103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990503 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49103 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005764095 28802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990496 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28802 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00005464219 36649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990486 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36649 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 36640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990486 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36640 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 36636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990486 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36636 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576395 66294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990484 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66294 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 66276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990484 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66276 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 21554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990484 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21554 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 26707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990482 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26707 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 26664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990482 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26664 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 59070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990482 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59070 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005764095 54716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990482 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54716 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00004691569 9289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99048 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9289 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 30856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99048 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30856 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00010122197 35181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990478 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35181 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00005759946 84561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990472 2.58781 8.0 0.0010070801 389.162 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84561 1 Massbank:LU053503 Cetirizine|2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid ESI Hybrid FT Isolated Massbank Massbank M+H 389.163 0.0 1 83881-51-0 OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) 3 Positive MASSBANK 389.163 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H25ClN2O3 ZKLPARSLTMPFCP-UHFFFAOYSA-N ZKLPARSLTMPFCP Benzenoids Benzene and substituted derivatives Diphenylmethanes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005759946 CCMSLIB00005726492 86641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990464 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86641 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013004501 25921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990456 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25921 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00016341151 53108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990436 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53108 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 37111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990436 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37111 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00013576671 86451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990435 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86451 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00005722482 50260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99043 3.20584 10.0 0.0010070801 314.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50260 1 NCGC00169550-02!(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 314.139 313.132 1 COC1=C(O)C=CC(\\C=C\\C(=O)NCCC2=CC=C(O)C=C2)=C1 InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 314.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H19NO4 NPNNKDMSXVRADT-WEVVVXLNSA-N NPNNKDMSXVRADT Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005722482 CCMSLIB00013576351 63062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990427 2.04595 19.0 0.0020141602 984.466 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63062 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013004501 55219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990425 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55219 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576430 66825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990424 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66825 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00010125778 31972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990416 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31972 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010125778 76057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990408 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76057 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00016341133 15821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990408 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15821 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 15892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990408 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15892 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00013576591 38951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990403 0.0 24.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38951 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576125 66945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990398 4.31967 14.0 0.0019836426 459.214 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66945 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013576491 8752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990397 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8752 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00004691569 49034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99039 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49034 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 57370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99039 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57370 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576229 49826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990385 3.29544 22.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49826 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576307 15274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990376 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15274 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 84039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990376 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84039 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 15270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990376 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15270 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 15251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990376 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15251 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 15294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990376 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15294 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 84062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990376 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84062 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005464298 55654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990373 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55654 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 27640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990373 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27640 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00010125778 63937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990371 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63937 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012869685 58903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990369 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58903 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576229 32989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990368 0.0 20.0 0.0 611.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32989 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00016354652 56502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990366 4.07451 12.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56502 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00005464219 55493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990359 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55493 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 55501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990359 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55501 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 55495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990359 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55495 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576491 38352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990349 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38352 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00003137247 86014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990342 21.16196 8.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86014 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00005464298 34645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99034 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34645 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 45211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99034 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45211 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00003137247 63496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990339 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63496 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00016341151 19846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990338 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19846 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00005766805 22243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990338 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22243 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016341140 32130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990333 0.0 11.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32130 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 19740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990333 0.0 11.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19740 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576395 3085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99033 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3085 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 68784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99033 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68784 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 3056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99033 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3056 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00010122197 67678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990323 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67678 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576491 83592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990319 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83592 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00004691569 20210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990316 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20210 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 78361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990316 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78361 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00003137247 88317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990313 21.16196 8.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88317 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00005464388 27853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990305 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27853 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 39153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990305 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39153 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00000579593 25166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990305 5.13659 7.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25166 1 N-Acetyl Mesalazine LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 196.06 0.0 1 58958 CC(=O)NC1=CC=C(O)C(=C1)C(O)=O """InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)""" 1 Positive CASMI 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 GEFDRROBUCULOD-UHFFFAOYSA-N GEFDRROBUCULOD Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579593 CCMSLIB00010125778 43841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990296 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43841 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010125778 10606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990296 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10606 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00004691569 30914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990292 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30914 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 47028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990292 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_47028 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00003137247 69566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990288 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69566 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00010125778 15947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990286 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15947 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010122197 51111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99028 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51111 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00012869685 64787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990279 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64787 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576491 57069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99026 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57069 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576229 1543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990256 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1543 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576492 23270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990251 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23270 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00012176429 37648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990248 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37648 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012869679 64386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990245 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64386 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576297 34316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990243 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34316 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576297 CCMSLIB00010125778 61072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990237 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61072 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576661 70556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990235 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70556 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013004501 67798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.99023 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67798 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00011435606 52130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990229 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52130 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00005464388 5262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990229 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5262 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00011435606 52210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990229 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52210 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 52141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990229 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52141 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 74056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990229 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74056 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 74164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990229 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74164 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00003137247 32466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990229 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32466 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00011435606 74032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990229 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74032 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00003137247 5351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990223 21.16196 8.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5351 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00004691569 49126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990222 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49126 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 82225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990222 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82225 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576229 54552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99022 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54552 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576125 29627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990213 0.0 16.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29627 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00010125778 85044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990212 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85044 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576495 3280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990206 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3280 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576495 CCMSLIB00013576491 49325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990203 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49325 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00003137247 22463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990202 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22463 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00005464219 23694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990195 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23694 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 23700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990195 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23700 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 23710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990195 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23710 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576154 76257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990189 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76257 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576495 43849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990186 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43849 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576495 CCMSLIB00016354652 67944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99018 4.07451 11.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67944 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00013576351 49333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990179 0.0 19.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49333 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016340145 80131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990178 0.0 11.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80131 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 80278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990178 0.0 11.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80278 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 18576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990178 0.0 11.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18576 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 80451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990178 0.0 11.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80451 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 19151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990178 0.0 11.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19151 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 18846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990178 0.0 11.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18846 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00005464298 34360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990173 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34360 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 40275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990173 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40275 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005763011 140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990153 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_140 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005464298 46027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990147 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46027 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 37853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990147 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37853 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00013576395 27056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990146 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27056 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 27039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990146 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27039 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 50503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990146 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50503 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00016341140 44225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99014 2.36763 13.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44225 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 43728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99014 2.36763 13.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43728 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 44137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.99014 2.36763 13.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44137 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576155 86723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99014 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86723 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00003137247 38783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99014 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38783 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00016341140 2976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.99014 2.36763 13.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2976 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576492 5489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990138 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5489 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576430 34 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990131 5.13659 7.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00010125778 887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990124 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_887 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010125778 12563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990119 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12563 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00003137247 15946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990117 21.16196 8.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15946 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00016354652 174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990114 4.07451 11.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_174 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00013576351 20487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990114 1.05397 24.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20487 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013004501 9726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990113 0.0 7.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_9726 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576154 27170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9901 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27170 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00010142510 24442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990095 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24442 1 5'-adenylic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" UDMBCSSLTHHNCD-KQYNXXCUSA-N 3 Positive MCE-DRUG 348.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142510 CCMSLIB00010125778 86402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990094 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86402 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012288027 50106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990088 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50106 1 adenosine 5'-monophosphate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012288027 CCMSLIB00010122585 20108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990085 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20108 1 Isoferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1ccc(C=CC(=O)O)cc1O """InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 QURCVMIEKCOAJU-UHFFFAOYSA-N QURCVMIEKCOAJU Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122585 CCMSLIB00005464219 24351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990083 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24351 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 24366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990083 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24366 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 24356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990083 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24356 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013004501 46190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99008 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46190 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00003137247 49926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990078 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49926 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576591 37998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990075 1.55448 23.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37998 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00010125778 53497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990073 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53497 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012288027 79826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990073 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79826 1 adenosine 5'-monophosphate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012288027 CCMSLIB00010125778 36439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990073 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36439 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576492 54910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.99007 6.21225 6.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54910 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00010125778 10991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.99007 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10991 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00003137247 58007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990069 21.16196 8.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58007 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576481 3279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990066 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3279 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00005763011 31810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990062 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31810 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00003137247 62675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990059 21.16196 8.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62675 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00016341140 64549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990055 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64549 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 64491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990055 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64491 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 64201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990055 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64201 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 20843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990055 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20843 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00012869679 50670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990054 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50670 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576357 38956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990045 0.0 16.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38956 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00010125778 29284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990042 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29284 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464388 29615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990038 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29615 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 47231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990038 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47231 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576661 6577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990037 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6577 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00003137247 50102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990036 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50102 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013004501 68575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990036 0.0 6.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68575 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013021667 19411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990028 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19411 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00010125778 68953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990027 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68953 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012176429 77083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.990027 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77083 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012176429 52267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990027 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52267 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00011435328 42990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990024 0.0 7.0 0.0 308.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42990 1 histamine-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 308.27 307.262 1 CCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C18H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)21-14-13-17-19-15-16-20-17/h15-16H,2-14H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 308.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H33N3O PEMZMIJFDIKPRK-UHFFFAOYSA-N PEMZMIJFDIKPRK Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435328 CCMSLIB00010142510 22467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990023 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22467 1 5'-adenylic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" UDMBCSSLTHHNCD-KQYNXXCUSA-N 3 Positive MCE-DRUG 348.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142510 CCMSLIB00013576491 3412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990022 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3412 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00012176439 70538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990022 12.26019 7.0 0.0019989014 163.038 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70538 1 Caffeic Acid LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 163.04 180.042 1 331-39-5 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ 3 Positive GNPS-LIBRARY 163.04 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O4 QAIPRVGONGVQAS-DUXPYHPUSA-N QAIPRVGONGVQAS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176439 CCMSLIB00012869679 83992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990016 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83992 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576229 57511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990014 3.29544 22.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57511 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00003137247 79822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990014 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79822 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00010122197 82707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990009 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82707 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00005726492 70886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.990007 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70886 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00016354652 5180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990006 0.0 12.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5180 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00003137247 62647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990004 21.16196 8.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62647 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576154 85407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.990003 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85407 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00004691569 40488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.990002 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40488 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 34971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.990002 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34971 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576430 39706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989998 5.13659 7.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39706 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00012288027 29288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989997 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29288 1 adenosine 5'-monophosphate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012288027 CCMSLIB00013576661 69244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989996 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69244 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00016339508 59255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989993 0.0 7.0 0.0 230.175 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59255 1 Candidate GABA-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 230.175 230.175 0 CCCCCCCC(=O)NCCC(=O)O InChI=1S/C11H21NO3/c1-2-3-4-5-6-7-10(13)12-9-8-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 230.175 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 RLSDVQWJHCQFFP-UHFFFAOYSA-N RLSDVQWJHCQFFP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339508 CCMSLIB00016341133 75983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989992 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75983 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00013576718 70799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989989 0.0 18.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70799 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00013576189 66147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989982 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66147 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576154 39188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98998 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39188 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576671 27343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989978 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27343 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00012288027 58011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989971 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58011 1 adenosine 5'-monophosphate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012288027 CCMSLIB00012288027 3174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98997 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3174 1 adenosine 5'-monophosphate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012288027 CCMSLIB00010125778 22030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98997 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22030 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576229 62656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989959 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62656 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576154 37778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989956 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37778 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576154 83985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989949 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83985 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576671 51350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989942 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51350 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00003137247 30064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989937 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30064 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00012869685 22162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98993 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22162 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00005764095 24344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989928 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24344 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00003137247 70146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989918 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70146 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00010125778 49831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989916 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49831 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012288030 5755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.989915 2.89333 6.0 0.0010070801 348.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5755 1 adenosine 5'-monophosphate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012288030 CCMSLIB00005464534 61075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989912 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61075 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 348.07 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464534 CCMSLIB00010122197 71374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989889 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71374 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576229 69242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989884 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69242 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00003138714 12368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989874 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12368 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00003137247 22671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989871 21.16196 8.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22671 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00003137247 26269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989863 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26269 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576395 23470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989861 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23470 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 15727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989861 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15727 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 23436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989861 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23436 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00016341140 67187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98986 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67187 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 67146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98986 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67146 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 66917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98986 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66917 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 87800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98986 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87800 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00010125778 886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989859 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_886 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00003137138 71183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989857 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71183 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00010125778 21536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989856 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21536 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010122197 68041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989853 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68041 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576307 21607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989851 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21607 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00010142510 55927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989839 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55927 1 5'-adenylic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" UDMBCSSLTHHNCD-KQYNXXCUSA-N 3 Positive MCE-DRUG 348.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142510 CCMSLIB00013576154 64420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989831 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64420 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00016341133 22746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989828 2.3789 14.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22746 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 22805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989828 2.3789 14.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22805 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00006679220 16789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989827 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16789 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA038563 M+H 176.103 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679220 CCMSLIB00003137247 3657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989825 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3657 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00005464388 57367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989823 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57367 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 49031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989823 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49031 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576154 39361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989815 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39361 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576229 36177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989813 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36177 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00012869679 61991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989813 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61991 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00005464388 2073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989812 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2073 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464298 79518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989809 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79518 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 51459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989809 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51459 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00013021667 38788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989807 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38788 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00013576661 39191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989802 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39191 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00010125778 62441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989801 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62441 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576718 1557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989792 1.69775 16.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1557 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00016339705 55695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989789 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55695 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 27728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989789 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27728 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 55628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989789 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55628 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 27600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989789 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27600 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00006452087 1729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989789 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1729 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00012176429 41357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989785 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41357 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576718 65122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989781 0.0 17.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65122 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00010122197 65386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989781 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65386 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576718 39648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98977 1.69775 17.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39648 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00010125778 65888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989766 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65888 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464388 30909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989761 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30909 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 47023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989761 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_47023 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013004501 32751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989759 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32751 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013004501 25189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989755 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25189 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00013576154 32198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98975 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32198 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00010124466 8105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98975 0.0 7.0 0.0 162.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8105 1 Indole-3-carboxylic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 162.055 0.0 1 O=C(O)c1c[nH]c2ccccc12 """InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)""" 3 Positive BERKELEY-LAB 162.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H7NO2 KMAKOBLIOCQGJP-UHFFFAOYSA-N KMAKOBLIOCQGJP Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124466 CCMSLIB00010124466 65956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98975 0.0 7.0 0.0 162.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65956 1 Indole-3-carboxylic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 162.055 0.0 1 O=C(O)c1c[nH]c2ccccc12 """InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)""" 3 Positive BERKELEY-LAB 162.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H7NO2 KMAKOBLIOCQGJP-UHFFFAOYSA-N KMAKOBLIOCQGJP Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124466 CCMSLIB00016341140 67903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989748 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67903 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 41671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989748 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41671 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 41739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989748 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41739 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 41313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989748 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41313 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00010142510 69570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989747 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69570 1 5'-adenylic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" UDMBCSSLTHHNCD-KQYNXXCUSA-N 3 Positive MCE-DRUG 348.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142510 CCMSLIB00013576591 51320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989746 1.55448 23.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51320 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576430 55279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989744 5.13659 7.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55279 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00013021667 49931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989744 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49931 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00012176429 64512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989735 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64512 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00005464298 55228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989734 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55228 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 25306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989734 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25306 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00004691569 74448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989734 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74448 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 52371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989734 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52371 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00012176429 52266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989733 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52266 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012176429 77082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989733 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77082 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013021667 1262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98973 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1262 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00010122197 59099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989728 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59099 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576229 54946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989726 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54946 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00016354652 35017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989725 0.0 10.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35017 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00016354652 65592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989725 0.0 10.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65592 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00010142510 36733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989719 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36733 1 5'-adenylic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" UDMBCSSLTHHNCD-KQYNXXCUSA-N 3 Positive MCE-DRUG 348.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142510 CCMSLIB00013576154 70547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989709 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70547 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00010122199 80751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989702 0.0 9.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80751 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00010122197 33101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989693 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33101 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00012869685 77389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989688 0.0 10.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77389 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00005763011 44174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989676 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44174 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005764095 76769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989676 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76769 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00010122197 61990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989675 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61990 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00010142510 65890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989668 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65890 1 5'-adenylic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" UDMBCSSLTHHNCD-KQYNXXCUSA-N 3 Positive MCE-DRUG 348.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142510 CCMSLIB00012345748 53847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989667 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53847 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 53849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989667 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53849 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 53825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989667 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53825 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 53827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989667 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53827 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00013576154 29104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989651 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29104 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576154 70703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989644 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70703 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576229 66218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989631 3.29544 23.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66218 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576229 64424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989631 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64424 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00012869679 72540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989622 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72540 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00010122197 35560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989621 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35560 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576154 23269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989612 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23269 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576154 39637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989609 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39637 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00011436089 43006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989605 0.0 6.0 0.0 376.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43006 1 histamine-C18:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 376.332 375.325 1 O=C(NCCC1=NC=CN1)CCCCCCCC=CCCCCCCCC InChI=1S/C23H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)26-19-18-22-24-20-21-25-22/h9-10,20-21H,2-8,11-19H2,1H3,(H,24,25)(H,26,27) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 376.332 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41N3O WKLFWLRUHJEJQP-UHFFFAOYSA-N WKLFWLRUHJEJQP Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436089 CCMSLIB00013021667 86444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989605 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86444 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00013576154 31904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989598 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31904 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00016344573 67030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989592 0.0 6.0 0.0 288.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67030 1 3-methoxytyramine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 288.159 287.152 1 p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:328 COc1ccc(CNCCc2ccc(O)c(OC)c2)cc1 InChI=1S/C17H21NO3/c1-20-15-6-3-14(4-7-15)12-18-10-9-13-5-8-16(19)17(11-13)21-2/h3-8,11,18-19H,9-10,12H2,1-2H3 1 Positive GNPS-ALKYLAMINES-LIBRARY 288.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO3 JVJAADHBQMSGHJ-UHFFFAOYSA-N JVJAADHBQMSGHJ Tyrosine alkaloids Amarylidaceae alkaloids|Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016344573 CCMSLIB00016344573 69337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989592 0.0 6.0 0.0 288.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69337 1 3-methoxytyramine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 288.159 287.152 1 p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:328 COc1ccc(CNCCc2ccc(O)c(OC)c2)cc1 InChI=1S/C17H21NO3/c1-20-15-6-3-14(4-7-15)12-18-10-9-13-5-8-16(19)17(11-13)21-2/h3-8,11,18-19H,9-10,12H2,1-2H3 1 Positive GNPS-ALKYLAMINES-LIBRARY 288.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO3 JVJAADHBQMSGHJ-UHFFFAOYSA-N JVJAADHBQMSGHJ Tyrosine alkaloids Amarylidaceae alkaloids|Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016344573 CCMSLIB00013576154 23283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98959 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23283 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00005763011 42316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989587 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42316 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 5376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.989587 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5376 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 15451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989587 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15451 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00012176429 64385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989581 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64385 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016341133 31638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989574 2.3789 14.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31638 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 31742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989574 2.3789 14.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31742 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00012869679 35562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989572 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35562 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576395 25634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989572 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25634 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 48171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989572 0.0 8.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48171 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576154 56641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989571 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56641 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00016341133 36839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989569 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36839 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00003137247 31173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989569 17.61706 7.0 0.005004883 284.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31173 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00016341133 36917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989569 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36917 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00005464333 24953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989569 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24953 1 PANTOTHENATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 220.118 219.111 1 137-08-6 CC(C)(CO)C(O)C(=O)NCCC(O)=O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 1 Positive GNPS-MSMLS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464333 CCMSLIB00010125778 53971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989566 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53971 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00003137247 83165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989563 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83165 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013641182 32225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989558 3.32 11.0 0.0009765625 294.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32225 1 """3-hydroxy-4,6-octadienoyl histidine [M+H]+""" LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 294.145 293.138 1 CC=CC=CC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O """InChI=1S/C14H19N3O4/c1-2-3-4-5-11(18)7-13(19)17-12(14(20)21)6-10-8-15-9-16-10/h2-5,8-9,11-12,18H,6-7H2,1H3,(H,15,16)(H,17,19)(H,20,21)/t11?,12-/m0/s1""" """InChI=1S/C14H19N3O4/c1-2-3-4-5-11(18)7-13(19)17-12(14(20)21)6-10-8-15-9-16-10/h2-5,8-9,11-12,18H,6-7H2,1H3,(H,15,16)(H,17,19)(H,20,21)/t11?,12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 294.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19N3O4 MWVXVUOTGVCUII-KIYNQFGBSA-N MWVXVUOTGVCUII mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641182 CCMSLIB00013641182 32146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989558 3.32 11.0 0.0009765625 294.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32146 1 """3-hydroxy-4,6-octadienoyl histidine [M+H]+""" LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 294.145 293.138 1 CC=CC=CC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O """InChI=1S/C14H19N3O4/c1-2-3-4-5-11(18)7-13(19)17-12(14(20)21)6-10-8-15-9-16-10/h2-5,8-9,11-12,18H,6-7H2,1H3,(H,15,16)(H,17,19)(H,20,21)/t11?,12-/m0/s1""" """InChI=1S/C14H19N3O4/c1-2-3-4-5-11(18)7-13(19)17-12(14(20)21)6-10-8-15-9-16-10/h2-5,8-9,11-12,18H,6-7H2,1H3,(H,15,16)(H,17,19)(H,20,21)/t11?,12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 294.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19N3O4 MWVXVUOTGVCUII-KIYNQFGBSA-N MWVXVUOTGVCUII mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641182 CCMSLIB00005763011 42979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989554 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42979 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576591 1544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98955 1.55448 25.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1544 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576671 58477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98954 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58477 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00004691569 53792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98951 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53792 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 87047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98951 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87047 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00012176429 69738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989505 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69738 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016341151 342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989505 0.0 10.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_342 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 24057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989505 0.0 10.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24057 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00013576154 69239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989497 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69239 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00016341140 3059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989493 2.36763 12.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3059 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 3110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989493 2.36763 12.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3110 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 2754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989493 2.36763 12.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2754 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576154 29628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989493 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29628 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00016341140 84409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989493 2.36763 12.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84409 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00011435606 17791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989482 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17791 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 17645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989482 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17645 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 80716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989482 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80716 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 80780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989482 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80780 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 17678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989482 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17678 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 80701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989482 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80701 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00013576307 51252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98948 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51252 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005464534 65938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989478 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65938 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 348.07 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464534 CCMSLIB00016339506 17842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989477 4.32681 9.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17842 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 80552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989477 4.32681 9.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80552 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 80810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989477 4.32681 9.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80810 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 17384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989477 4.32681 9.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17384 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00013021667 10995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989476 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10995 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00004691569 29619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989475 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29619 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 47235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989475 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47235 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00005464388 28751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989474 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28751 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00010125778 62442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989472 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62442 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00003136083 73257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989469 5.50058 8.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73257 1 Spectral Match to D-Sorbitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 50704 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136083 CCMSLIB00013576709 25836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989469 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25836 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.05 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576709 CCMSLIB00012176429 70839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989468 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70839 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016340307 39060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989463 3.0978 11.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39060 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 27692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989463 3.0978 11.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27692 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00003137247 36796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98944 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36796 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00016354652 5536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989438 0.0 11.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5536 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00013576369 81000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989435 0.0 9.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81000 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00003137247 61753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989431 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61753 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00005464298 1310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98942 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1310 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 58177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98942 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58177 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464388 60549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989415 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60549 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013641182 65223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989411 0.0 11.0 0.0 294.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65223 1 """3-hydroxy-4,6-octadienoyl histidine [M+H]+""" LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 294.145 293.138 1 CC=CC=CC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O """InChI=1S/C14H19N3O4/c1-2-3-4-5-11(18)7-13(19)17-12(14(20)21)6-10-8-15-9-16-10/h2-5,8-9,11-12,18H,6-7H2,1H3,(H,15,16)(H,17,19)(H,20,21)/t11?,12-/m0/s1""" """InChI=1S/C14H19N3O4/c1-2-3-4-5-11(18)7-13(19)17-12(14(20)21)6-10-8-15-9-16-10/h2-5,8-9,11-12,18H,6-7H2,1H3,(H,15,16)(H,17,19)(H,20,21)/t11?,12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 294.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19N3O4 MWVXVUOTGVCUII-KIYNQFGBSA-N MWVXVUOTGVCUII mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641182 CCMSLIB00013641182 65171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989411 0.0 11.0 0.0 294.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65171 1 """3-hydroxy-4,6-octadienoyl histidine [M+H]+""" LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 294.145 293.138 1 CC=CC=CC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O """InChI=1S/C14H19N3O4/c1-2-3-4-5-11(18)7-13(19)17-12(14(20)21)6-10-8-15-9-16-10/h2-5,8-9,11-12,18H,6-7H2,1H3,(H,15,16)(H,17,19)(H,20,21)/t11?,12-/m0/s1""" """InChI=1S/C14H19N3O4/c1-2-3-4-5-11(18)7-13(19)17-12(14(20)21)6-10-8-15-9-16-10/h2-5,8-9,11-12,18H,6-7H2,1H3,(H,15,16)(H,17,19)(H,20,21)/t11?,12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 294.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19N3O4 MWVXVUOTGVCUII-KIYNQFGBSA-N MWVXVUOTGVCUII mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641182 CCMSLIB00013641182 65242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989411 0.0 11.0 0.0 294.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65242 1 """3-hydroxy-4,6-octadienoyl histidine [M+H]+""" LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 294.145 293.138 1 CC=CC=CC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O """InChI=1S/C14H19N3O4/c1-2-3-4-5-11(18)7-13(19)17-12(14(20)21)6-10-8-15-9-16-10/h2-5,8-9,11-12,18H,6-7H2,1H3,(H,15,16)(H,17,19)(H,20,21)/t11?,12-/m0/s1""" """InChI=1S/C14H19N3O4/c1-2-3-4-5-11(18)7-13(19)17-12(14(20)21)6-10-8-15-9-16-10/h2-5,8-9,11-12,18H,6-7H2,1H3,(H,15,16)(H,17,19)(H,20,21)/t11?,12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 294.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19N3O4 MWVXVUOTGVCUII-KIYNQFGBSA-N MWVXVUOTGVCUII mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641182 CCMSLIB00003137247 35282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989409 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35282 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00005763011 36552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989408 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36552 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576671 84763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989408 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84763 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00010116047 33708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989408 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33708 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00013576481 5716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.989407 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5716 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576368 49983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989399 0.0 7.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49983 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00012288030 31974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989398 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31974 1 adenosine 5'-monophosphate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012288030 CCMSLIB00003137247 86403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989395 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86403 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00003137247 25143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989392 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25143 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00012345748 43300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989388 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43300 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 43281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989388 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43281 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 43283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989388 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43283 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 43298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989388 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43298 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00016341140 27780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989388 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27780 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 38964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989388 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38964 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 27523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989388 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27523 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 27834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989388 0.0 13.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27834 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576125 9707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989386 2.19306 15.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9707 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00010122197 62605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989383 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62605 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00010125778 79316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98937 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79316 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576914 30230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989361 0.0 14.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30230 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576914 CCMSLIB00013576154 37845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989345 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37845 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00000208284 25977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989341 0.0 6.0 0.0 195.088 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25977 1 Massbank:EA030311 Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 195.088 0.0 1 58-08-2 c12c(n(c(=O)n(c1=O)C)C)ncn2C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3 Positive MASSBANK 195.088 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000208284 CCMSLIB00000208284 25982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989341 0.0 6.0 0.0 195.088 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25982 1 Massbank:EA030311 Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 195.088 0.0 1 58-08-2 c12c(n(c(=O)n(c1=O)C)C)ncn2C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3 Positive MASSBANK 195.088 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000208284 CCMSLIB00013576388 48867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98934 2.41882 13.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48867 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00003140100 86782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989332 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86782 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00005464219 63064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989324 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63064 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 63050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989324 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63050 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 63054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989324 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63054 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00010122197 80749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989319 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80749 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00010122197 29293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989319 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29293 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013004501 80996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98931 6.51901 8.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80996 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00004691569 76383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989306 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76383 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 75836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989306 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75836 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00010116054 54184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989303 0.0 8.0 0.0 254.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54184 1 (2E)-N-(4-methoxyphenyl)-3-phenylprop-2-enamide CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 254.118 0.0 1 COc1ccc(NC(=O)C=Cc2ccccc2)cc1 """InChI=1S/C16H15NO2/c1-19-15-10-8-14(9-11-15)17-16(18)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H,17,18)/b12-7+""" 3 Positive BERKELEY-LAB 254.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H15NO2 WEMJCDDYUBVWRB-UHFFFAOYSA-N WEMJCDDYUBVWRB Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid amides Phenylpropanoids (C6-C3) Cinnamic acid amides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116054 CCMSLIB00005464333 56143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989301 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56143 1 PANTOTHENATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 220.118 219.111 1 137-08-6 CC(C)(CO)C(O)C(=O)NCCC(O)=O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 1 Positive GNPS-MSMLS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464333 CCMSLIB00013576351 22976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989301 2.04595 19.0 0.0020141602 984.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22976 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576351 34320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989298 1.05397 22.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34320 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576307 78785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989298 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78785 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005763011 72376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989295 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72376 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00012354400 46469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989285 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46469 1 amantadine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012354400 CCMSLIB00013576154 70024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989282 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70024 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00016341140 23849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98928 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23849 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98928 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_404 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 8 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98928 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00003138714 71870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98928 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71870 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00016341140 478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98928 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_478 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576491 53485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989279 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53485 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576229 74993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98927 3.29544 22.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74993 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576591 42893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989257 0.0 23.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42893 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00012176429 35872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989253 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35872 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010125778 1979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989248 3.54482 7.0 0.0010070801 284.1 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1979 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012869679 20432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989239 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20432 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00010131380 64718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989237 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64718 1 amantadine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 152.143 151.136 1 NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 """InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10?""" DKNWSYNQZKUICI-URIMCQPQSA-N 3 Positive MCE-DRUG 152.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H17N DKNWSYNQZKUICI-URIMCQPQSA-N DKNWSYNQZKUICI mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131380 CCMSLIB00003137247 63190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989234 17.61706 7.0 0.005004883 284.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63190 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576154 73724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989221 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73724 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576307 19732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989219 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19732 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 19629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989219 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19629 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 31779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989219 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31779 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 31788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989219 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31788 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 31955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989219 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31955 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 31730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989219 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31730 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576154 56697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989216 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56697 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00012288027 15863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989196 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15863 1 adenosine 5'-monophosphate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012288027 CCMSLIB00005759946 6673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989194 2.58781 7.0 0.0010070801 389.162 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6673 1 Massbank:LU053503 Cetirizine|2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid ESI Hybrid FT Isolated Massbank Massbank M+H 389.163 0.0 1 83881-51-0 OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) 3 Positive MASSBANK 389.163 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H25ClN2O3 ZKLPARSLTMPFCP-UHFFFAOYSA-N ZKLPARSLTMPFCP Benzenoids Benzene and substituted derivatives Diphenylmethanes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005759946 CCMSLIB00012879131 59058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989189 5.78599 6.0 0.0010070801 174.056 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59058 1 Isoquinoline-1-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nccc2ccccc12 InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13) XAAKCCMYRKZRAK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 XAAKCCMYRKZRAK-UHFFFAOYSA-N XAAKCCMYRKZRAK Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012879131 CCMSLIB00013576495 50998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989185 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50998 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576495 CCMSLIB00003137138 46256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989177 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46256 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576154 10254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989169 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10254 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00010122197 60462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989168 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60462 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00003137028 20178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989144 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20178 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00013576229 84737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989137 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84737 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013021667 53975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989137 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53975 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00003137247 86280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989137 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86280 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00003137247 36729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989134 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36729 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00012176429 60076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989132 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60076 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010122407 34865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989126 0.0 7.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34865 1 caffeic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 163.039 0.0 1 O=C(O)C=Cc1ccc(O)c(O)c1 """InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+""" 3 Positive BERKELEY-LAB 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O4 QAIPRVGONGVQAS-UHFFFAOYSA-N QAIPRVGONGVQAS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122407 CCMSLIB00003137247 81083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989119 17.61706 8.0 0.005004883 284.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81083 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00012869679 34671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989118 0.0 6.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34671 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00005765783 58492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989117 0.0 8.0 0.0 212.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58492 1 Massbank:LU084503 1,3-Diphenylguanidine|1,2-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1 102-06-7 N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765783 CCMSLIB00012176429 83990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989117 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83990 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576125 23642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989106 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23642 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00012176429 49950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989104 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49950 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010125778 56769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989103 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56769 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012869679 29993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989089 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29993 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00005759946 85394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989087 0.0 7.0 0.0 389.163 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85394 1 Massbank:LU053503 Cetirizine|2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid ESI Hybrid FT Isolated Massbank Massbank M+H 389.163 0.0 1 83881-51-0 OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) 3 Positive MASSBANK 389.163 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H25ClN2O3 ZKLPARSLTMPFCP-UHFFFAOYSA-N ZKLPARSLTMPFCP Benzenoids Benzene and substituted derivatives Diphenylmethanes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005759946 CCMSLIB00013576307 86757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989068 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86757 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 53285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989068 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53285 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 53283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989068 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53283 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 53411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989068 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53411 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 53464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989068 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53464 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 86859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989068 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86859 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576154 2980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989066 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2980 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576905 34068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989055 1.42719 13.0 0.0009765625 684.256 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34068 1 Stachyose (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 684.255 666.222 1 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 684.255 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H42O21 UQZIYBXSHAGNOE-XNSRJBNMSA-N UQZIYBXSHAGNOE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576905 CCMSLIB00010125778 41749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989054 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41749 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005763011 40003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989049 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40003 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00016212399 39901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989047 0.0 6.0 0.0 236.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39901 1 5-methyl-2-thiophenecarboxylic acid_cytosine [CCS=154.75804138183594] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 236.049 235.041 1 Cc1ccc(C(=O)Nc2cc[nH]c(=O)n2)s1 InChI=1S/C10H9N3O2S/c1-6-2-3-7(16-6)9(14)12-8-4-5-11-10(15)13-8/h2-5H,1H3,(H2,11,12,13,14,15) 1 Positive GNPS-ION-MOBILITY-LIBRARY 236.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H9N3O2S XPAJVDOFTFACSS-UHFFFAOYSA-N XPAJVDOFTFACSS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212399 CCMSLIB00005464388 9285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989046 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9285 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 30852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989046 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30852 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00010116047 13234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989046 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13234 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00013576395 3515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989045 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3515 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 87391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989045 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87391 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 87411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.989045 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87411 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00010122197 5329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989041 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5329 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00016354652 85436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989041 0.0 12.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85436 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00013576229 23650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989035 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23650 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00012869679 36947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.989033 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36947 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576307 71175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989029 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71175 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576154 36175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989027 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36175 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00003137247 19407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989027 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19407 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00010125778 81213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.989025 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81213 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00000221742 47203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.989023 5.71867 7.0 0.0010070801 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47203 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1 C(CC(C(=O)O)N)CNC(=O)N 1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) 3 Positive MASSBANK 176.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-UHFFFAOYSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221742 CCMSLIB00005726492 15861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.989014 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15861 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00013576154 29506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98901 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29506 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576591 20478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988999 1.55448 23.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20478 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013021667 34722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988993 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34722 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00016354652 4622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988993 0.0 11.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4622 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00010125778 29822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988983 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29822 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576154 70451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988983 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70451 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00010122197 71059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98898 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71059 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013021667 22675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988976 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22675 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00013021667 35287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988968 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35287 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00012176429 54325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988958 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54325 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010116047 20471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988955 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20471 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00003137247 44504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988953 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44504 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00006679758 53489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988951 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53489 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037518 M+H 220.118 0.0 1 CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679758 CCMSLIB00010125778 84153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988951 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84153 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00016341140 55242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988947 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55242 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 24577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988947 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24577 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 24112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988947 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24112 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 24506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988947 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24506 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576734 32899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988936 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32899 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 32871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988936 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32871 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576229 82501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988935 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82501 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010103283 56648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988932 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56648 1 pantothenic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 220.118 0.0 1 CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 Positive BERKELEY-LAB 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103283 CCMSLIB00010122197 20429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988918 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20429 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00016339506 74214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988907 4.32681 9.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74214 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 52001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988907 4.32681 9.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52001 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 73807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988907 4.32681 9.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73807 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 52239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988907 4.32681 9.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52239 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00013576154 23122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98889 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23122 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00012288030 39338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988885 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39338 1 adenosine 5'-monophosphate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012288030 CCMSLIB00005464298 61162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988883 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61162 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 20899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988883 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20899 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00006377676 68267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988881 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68267 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377676 CCMSLIB00013576154 38946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988879 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38946 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576154 38467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988876 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38467 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00012176429 49475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988869 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49475 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006679758 44536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988864 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44536 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037518 M+H 220.118 0.0 1 CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679758 CCMSLIB00012176429 78521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988855 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78521 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00003137247 61071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988847 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61071 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00010122197 25027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988844 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25027 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00016339571 76290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988838 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76290 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 76109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988838 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76109 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00013021667 88321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988832 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88321 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00012176429 46561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988831 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46561 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016352277 65498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988825 4.07451 9.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65498 1 Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.166 246.158 1 2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 CC(=O)CC(C)N[C@@H](CCC(O)CN)C(=O)O InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-10(11(16)17)4-3-9(15)6-12/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-6-9(15)3-4-10(12)11(16)17/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O4 FIKPWMYKRVSYDT-GDRRJGKNSA-N FIKPWMYKRVSYDT Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352277 CCMSLIB00005763011 55212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988813 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55212 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576388 466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988811 0.0 13.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_466 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00005464534 68957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988806 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68957 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 348.07 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464534 CCMSLIB00010122197 48135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988797 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48135 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00010122407 40013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988784 0.0 7.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40013 1 caffeic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 163.039 0.0 1 O=C(O)C=Cc1ccc(O)c(O)c1 """InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+""" 3 Positive BERKELEY-LAB 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O4 QAIPRVGONGVQAS-UHFFFAOYSA-N QAIPRVGONGVQAS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122407 CCMSLIB00013576229 32104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988783 3.29544 22.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32104 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00004691569 20809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988777 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20809 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 64156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988777 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64156 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013021667 15950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988777 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15950 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00005464298 67234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988776 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67234 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 4130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988776 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4130 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00013576671 50496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98877 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50496 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013583338 49665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98877 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49665 1 PANTOTHENATE ESI Orbitrap Commercial Aron David Hattan M+H 220.118 219.111 1 79-83-4 CC(C)(CO)C(O)C(=O)NCCC(O)=O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) 1 Positive GNPS-LIBRARY 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583338 CCMSLIB00006454115 42082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988767 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42082 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005464388 31968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988766 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31968 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013021667 36800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988758 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36800 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00003137138 59067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988751 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59067 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00012869679 79220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988744 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79220 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576307 59377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988739 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59377 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005464219 31058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988729 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31058 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 31071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988729 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31071 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 31062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988729 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31062 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00012176429 52558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988724 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52558 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00005764095 1649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988723 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1649 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00003137247 29823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988719 21.16196 8.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29823 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00012879134 28892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988716 0.0 6.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28892 1 Isoquinoline-1-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nccc2ccccc12 InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13) XAAKCCMYRKZRAK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 XAAKCCMYRKZRAK-UHFFFAOYSA-N XAAKCCMYRKZRAK Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012879134 CCMSLIB00003140100 24689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988714 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24689 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013576154 32100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988706 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32100 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576154 6569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988705 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6569 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013021667 43845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988702 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43845 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00010116047 62727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988693 0.0 9.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62727 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00010116047 50114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988689 0.0 9.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50114 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00013576229 38354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988688 1.69765 23.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38354 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013641011 87849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988687 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87849 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 87823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988687 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87823 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 66948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988687 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66948 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 66994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988687 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66994 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00003137028 20177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988684 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20177 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00013021667 21383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988674 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21383 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00013576395 9024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988673 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9024 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 67115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988673 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67115 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 67149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988673 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67149 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005763011 61629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988665 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61629 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 2815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988665 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2815 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00016341151 22973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988655 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22973 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 42664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988655 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42664 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00012879134 23637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988653 0.0 6.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23637 1 Isoquinoline-1-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nccc2ccccc12 InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13) XAAKCCMYRKZRAK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 XAAKCCMYRKZRAK-UHFFFAOYSA-N XAAKCCMYRKZRAK Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012879134 CCMSLIB00012879134 88164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988653 0.0 6.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88164 1 Isoquinoline-1-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nccc2ccccc12 InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13) XAAKCCMYRKZRAK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 XAAKCCMYRKZRAK-UHFFFAOYSA-N XAAKCCMYRKZRAK Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012879134 CCMSLIB00010103310 36325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988646 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36325 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00010103310 36317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988646 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36317 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00010103310 36320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988646 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36320 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00013576351 38955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98864 2.04595 21.0 0.0020141602 984.466 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38955 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576154 41270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98864 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41270 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576307 6031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98864 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6031 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98864 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68850 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576661 77541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98864 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77541 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00012869685 36836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98864 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36836 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576307 5990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98864 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5990 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 68907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98864 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68907 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 6142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98864 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6142 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 6026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98864 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6026 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005464219 71632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988636 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71632 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 71625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988636 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71625 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 71621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988636 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71621 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00010105397 4821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.988628 2.51555 10.0 0.0010070801 400.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4821 1 palmitoyl carnitine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M 400.342 0.0 1 CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C """InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1""" 3 Positive BERKELEY-LAB 400.342 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze XOMRRQXKHMYMOC-UHFFFAOYSA-O XOMRRQXKHMYMOC Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010105397 CCMSLIB00005464388 70846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988624 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70846 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00004691569 26324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98862 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26324 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00004691569 66453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98862 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66453 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00006679915 56606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988619 0.0 11.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56606 1 CELLOBIOSE ESI Orbitrap isolated MoNA MoNA:MoNA038754 M+NH4 360.15 0.0 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1""" 3 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 GUBGYTABKSRVRQ-QRZGKKJRSA-N GUBGYTABKSRVRQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679915 CCMSLIB00016341140 53720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988618 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53720 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 53477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988618 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53477 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 86866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988618 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86866 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 53767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988618 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53767 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00010125778 65936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988617 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65936 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010122197 87398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988602 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87398 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00005464388 13553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988602 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13553 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 71748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988602 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71748 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 61528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988602 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61528 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00010142510 5455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9886 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5455 1 5'-adenylic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" UDMBCSSLTHHNCD-KQYNXXCUSA-N 3 Positive MCE-DRUG 348.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142510 CCMSLIB00003137247 21379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988599 17.61706 7.0 0.005004883 284.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21379 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00016341140 51821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988598 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51821 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 79533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988598 0.0 12.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79533 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00012176429 4667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988592 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4667 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00003140100 67593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988584 0.0 8.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67593 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00010131380 24226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988566 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24226 1 amantadine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 152.143 151.136 1 NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 """InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10?""" DKNWSYNQZKUICI-URIMCQPQSA-N 3 Positive MCE-DRUG 152.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H17N DKNWSYNQZKUICI-URIMCQPQSA-N DKNWSYNQZKUICI mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131380 CCMSLIB00005464219 16957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988539 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16957 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 16971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988539 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16971 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 16961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988539 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16961 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464298 75690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988538 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75690 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 32805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988538 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32805 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00016340307 68767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988531 3.0978 11.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68767 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 30329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988531 3.0978 11.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30329 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340981 30735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988521 2.52841 14.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30735 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 46718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988521 2.52841 14.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46718 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00005464417 32889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988518 0.0 7.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32889 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00013576395 22188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988516 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22188 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 22214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988516 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22214 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 55001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988516 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55001 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00011435606 88280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988512 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88280 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 88270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988512 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88270 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 81479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988512 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81479 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 88312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988512 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88312 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00010125778 66057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988508 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66057 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464534 25968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988499 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25968 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 348.07 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464534 CCMSLIB00012869679 86598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988498 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86598 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576154 84733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988493 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84733 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576154 51914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988493 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51914 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576671 46251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988489 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46251 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576351 51324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988488 1.05397 19.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51324 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00010122199 80754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988485 0.0 9.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80754 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00010125778 39334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98848 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39334 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010125778 38584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988471 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38584 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012869685 23700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98847 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23700 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00012869679 83209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988458 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83209 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576395 16397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988456 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16397 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 7819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988456 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7819 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 7841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988456 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7841 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00016341140 34899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988441 0.0 11.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34899 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 34952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988441 0.0 11.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34952 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 34623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988441 0.0 11.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34623 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 40290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988441 0.0 11.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40290 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00012869679 73759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988429 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73759 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00011435606 8009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988428 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8009 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 39017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988428 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39017 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 7980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988428 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7980 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 39087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988428 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39087 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 7971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988428 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7971 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 39034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988428 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39034 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00016341151 48414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988425 2.28506 10.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48414 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 86278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988425 2.28506 10.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86278 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00013576395 15258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988424 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15258 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 84068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988424 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84068 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576661 54005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988419 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54005 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00012176429 22161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988418 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22161 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576491 68258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988414 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68258 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00010122918 66148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988411 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66148 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00005464138 75993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988411 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75993 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00005464138 75818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988411 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75818 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00013576186 5363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988406 0.0 11.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5363 1 Epicatechin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 291.086 290.079 1 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576186 CCMSLIB00005464534 44509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988405 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44509 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 348.07 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464534 CCMSLIB00010116047 20171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988403 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20171 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00013576125 25167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988397 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25167 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00010125778 63988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988395 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63988 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576820 22687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98839 0.0 9.0 0.0 193.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22687 1 D-quinic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 193.071 192.063 1 C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 193.071 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H12O6 AAWZDTNXLSGCEK-LNVDRNJUSA-N AAWZDTNXLSGCEK Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576820 CCMSLIB00010125778 72526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988387 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72526 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464534 26274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98838 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26274 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 348.07 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464534 CCMSLIB00013576491 55284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988369 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55284 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00016339627 81550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988367 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81550 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 81493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988367 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81493 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 21418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988367 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21418 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 21371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988367 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21371 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 21503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988367 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21503 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 81463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988367 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81463 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013576154 58446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988361 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58446 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00016339627 30634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988356 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30634 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 8872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988356 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8872 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988356 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30793 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988356 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30684 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 8966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988356 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8966 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 9164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988356 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9164 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00010142510 86016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988354 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86016 1 5'-adenylic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" UDMBCSSLTHHNCD-KQYNXXCUSA-N 3 Positive MCE-DRUG 348.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142510 CCMSLIB00013021667 2280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988342 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2280 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00005464534 61757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988337 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61757 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 348.07 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464534 CCMSLIB00013576491 57508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988336 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57508 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576718 56148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988333 1.69775 16.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56148 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00010122197 4616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988332 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4616 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00005763011 7344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98833 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7344 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005766805 56604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988323 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56604 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00003140100 10108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988323 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10108 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013576430 56130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988321 0.0 7.0 0.0 196.06 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56130 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00013021667 62445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988317 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62445 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00005763011 8265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988313 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8265 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00011435606 46195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988307 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46195 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00012869679 62133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988307 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62133 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00011435606 46239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988307 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46239 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 6080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988307 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6080 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 46185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988307 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46185 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00005763011 57230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988306 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57230 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 86952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988306 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86952 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00012176429 477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988282 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_477 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00005464219 42300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988282 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42300 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 42292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988282 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42292 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 42287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988282 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42287 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00010125778 54826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988276 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54826 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00016341151 49016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988269 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49016 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 82033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988269 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82033 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00013021667 23192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988267 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23192 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00005763011 53762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988267 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53762 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576229 54915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98826 3.29544 22.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54915 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013641074 32121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988251 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32121 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 75429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988251 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75429 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 31975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988251 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31975 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 75536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988251 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75536 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 75551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988251 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75551 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 32291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988251 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32291 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 31684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988251 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31684 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 32378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988251 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32378 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 32503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988251 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32503 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 75991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988251 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75991 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 32536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988251 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32536 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 32243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988251 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32243 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00016341402 3027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988248 2.01647 12.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3027 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00016341402 84558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988248 2.01647 12.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84558 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00005763011 41307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988247 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41307 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 49811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988247 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49811 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00010125778 69479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988229 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69479 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005765783 8206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988226 0.0 9.0 0.0 212.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8206 1 Massbank:LU084503 1,3-Diphenylguanidine|1,2-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1 102-06-7 N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765783 CCMSLIB00006679758 39365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988225 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39365 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037518 M+H 220.118 0.0 1 CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679758 CCMSLIB00016339627 7989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988221 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7989 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 7952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988221 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7952 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 8069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988221 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8069 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 39183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988221 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39183 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 39053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988221 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39053 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 38986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988221 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38986 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00012869685 49952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988214 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49952 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576496 47195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988207 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47195 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576496 CCMSLIB00005464298 42284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988201 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42284 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 67887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988201 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67887 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00013576491 43321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988182 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43321 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013021667 86284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988181 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86284 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00013021667 3661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988164 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3661 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00010102921 65913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988157 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65913 1 D-pantothenic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 220.118 0.0 1 CC(C)(CO)C(O)C(O)=NCCC(=O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 Positive BERKELEY-LAB 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102921 CCMSLIB00005763011 68538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988151 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68538 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013021667 31177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98814 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31177 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00016341151 55425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988137 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55425 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 24441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988137 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24441 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016212605 49929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988125 3.03187 6.0 0.0010070801 332.164 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49929 1 4-phenylbenzoic-acid_5-ethyl-2-pyridineethanol [CCS=190.90948486328125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 332.165 331.157 1 CCc1ccc(CCOC(=O)c2ccc(-c3ccccc3)cc2)nc1 InChI=1S/C22H21NO2/c1-2-17-8-13-21(23-16-17)14-15-25-22(24)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-13,16H,2,14-15H2,1H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 332.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H21NO2 ZVDFPTIZPAIRHO-UHFFFAOYSA-N ZVDFPTIZPAIRHO Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212605 CCMSLIB00016212605 49764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988125 3.03187 6.0 0.0010070801 332.164 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49764 1 4-phenylbenzoic-acid_5-ethyl-2-pyridineethanol [CCS=190.90948486328125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 332.165 331.157 1 CCc1ccc(CCOC(=O)c2ccc(-c3ccccc3)cc2)nc1 InChI=1S/C22H21NO2/c1-2-17-8-13-21(23-16-17)14-15-25-22(24)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-13,16H,2,14-15H2,1H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 332.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H21NO2 ZVDFPTIZPAIRHO-UHFFFAOYSA-N ZVDFPTIZPAIRHO Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212605 CCMSLIB00016339571 20020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988121 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20020 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 78260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988121 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78260 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00011435606 76176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98811 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76176 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 76234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98811 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76234 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 76187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98811 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76187 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 76025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98811 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76025 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00013576491 37799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988107 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37799 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00005464388 16309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.988102 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16309 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464298 30491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988099 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30491 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 8612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988099 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8612 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00016341386 87872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988097 0.0 13.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87872 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 67032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988097 0.0 13.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67032 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00005464388 21567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988093 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21567 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 81585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988093 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81585 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00012869685 49842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988082 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49842 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00005763011 56121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988079 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56121 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00010116047 42340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988077 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42340 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00012869685 56223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988074 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56223 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00010120723 83647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988071 0.0 10.0 0.0 232.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83647 1 2-(3-carboxypropanoylamino)hexanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 232.118 0.0 1 CCCCC(N=C(O)CCC(=O)O)C(=O)O """InChI=1S/C10H17NO5/c1-2-3-4-7(10(15)16)11-8(12)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16)""" 3 Positive BERKELEY-LAB 232.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H17NO5 HVHVSXVMYPKOKL-UHFFFAOYSA-N HVHVSXVMYPKOKL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120723 CCMSLIB00010120723 83648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988071 0.0 10.0 0.0 232.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83648 1 2-(3-carboxypropanoylamino)hexanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 232.118 0.0 1 CCCCC(N=C(O)CCC(=O)O)C(=O)O """InChI=1S/C10H17NO5/c1-2-3-4-7(10(15)16)11-8(12)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16)""" 3 Positive BERKELEY-LAB 232.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H17NO5 HVHVSXVMYPKOKL-UHFFFAOYSA-N HVHVSXVMYPKOKL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120723 CCMSLIB00010120723 83638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988071 0.0 10.0 0.0 232.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83638 1 2-(3-carboxypropanoylamino)hexanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 232.118 0.0 1 CCCCC(N=C(O)CCC(=O)O)C(=O)O """InChI=1S/C10H17NO5/c1-2-3-4-7(10(15)16)11-8(12)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16)""" 3 Positive BERKELEY-LAB 232.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H17NO5 HVHVSXVMYPKOKL-UHFFFAOYSA-N HVHVSXVMYPKOKL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120723 CCMSLIB00013576307 21371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988069 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21371 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00010125778 37328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988067 0.0 8.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37328 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576307 52665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988041 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52665 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005765783 77298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988034 0.0 9.0 0.0 212.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77298 1 Massbank:LU084503 1,3-Diphenylguanidine|1,2-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1 102-06-7 N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765783 CCMSLIB00012345748 619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988026 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_619 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988026 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_599 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00013576229 25173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988026 3.29544 21.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25173 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00012345748 601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988026 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_601 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988026 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_623 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988026 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_610 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988026 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_608 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00011435606 19824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988025 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19824 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 19838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988025 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19838 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 31938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988025 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31938 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 19816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988025 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19816 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 84515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988021 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84515 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 2932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988021 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2932 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 84504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988021 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84504 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 2952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988021 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2952 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 2988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988021 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2988 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 84534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988021 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84534 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00016339571 44114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.988014 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44114 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 3197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988014 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3197 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00013576154 56841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988012 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56841 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00010125778 86511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988011 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86511 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013021667 32470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.988011 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32470 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00013576154 62654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98801 3.2889 7.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62654 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576589 64024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988007 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64024 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576589 CCMSLIB00016339580 80483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80483 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 19207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19207 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18438 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 80411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80411 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 79913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79913 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18877 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 80044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80044 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 80048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80048 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 80296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80296 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18181 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18430 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 19088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19088 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.988 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18199 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 79922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.988 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79922 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00005464219 48054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987999 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48054 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 48057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987999 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48057 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 48062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987999 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48062 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464298 61235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987996 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61235 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 13129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987996 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13129 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464296 51329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987992 0.0 6.0 0.0 162.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51329 1 AMINOADIPATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.076 161.069 1 542-32-5 NC(CCCC(O)=O)C(O)=O """InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)""" 1 Positive GNPS-MSMLS 162.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H11NO4 OYIFNHCXNCRBQI-UHFFFAOYSA-N OYIFNHCXNCRBQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464296 CCMSLIB00012869679 53391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987984 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53391 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013641011 68345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987982 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68345 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 68261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987982 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68261 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987982 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_704 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987982 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_710 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013021667 62651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98798 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62651 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00013641011 65252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987973 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65252 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 23148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987973 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23148 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013021667 56772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987972 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56772 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00006454115 71868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98796 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71868 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 25134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987948 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25134 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137247 25964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987947 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25964 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00016341151 84108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987939 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84108 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 15202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987939 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15202 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016339627 80889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987938 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80889 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 17582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987938 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17582 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 17963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987938 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17963 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 17710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987938 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17710 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 80660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987938 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80660 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 80737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987938 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80737 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00003137247 24438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987937 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24438 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00016341151 84543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987925 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84543 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 3005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987925 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3005 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00005464219 24227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987922 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24227 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 24220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987922 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24220 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00016339571 86996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987922 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86996 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00005464219 24238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987922 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24238 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00016339571 53699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987922 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53699 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00013576315 17161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987919 0.0 20.0 0.0 437.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_17161 1 Phloridzin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 437.144 436.137 1 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 437.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N IOUVKUPGCMBWBT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576315 CCMSLIB00013576481 61324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987906 5.6637 8.0 0.0009918213 175.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61324 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00016339627 33745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987901 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33745 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 45452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987901 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45452 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 33610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987901 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33610 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 33540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987901 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33540 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 45336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987901 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45336 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 45375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987901 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45375 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00005464388 73088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987896 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73088 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 10368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987896 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10368 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00011435606 68060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987892 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68060 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 41541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987892 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41541 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 41522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987892 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41522 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 41595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987892 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41595 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 68023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987892 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68023 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 68033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987892 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68033 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00013641011 55682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987884 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55682 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 55678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987884 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55678 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 27690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987884 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27690 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 27703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987884 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27703 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00005763011 69541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987881 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69541 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00016339705 75062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98788 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75062 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00005464219 56341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987879 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56341 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 56350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987879 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56350 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 56335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987879 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56335 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00003137247 45183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987873 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45183 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00005464388 27761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987867 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27761 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 55714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987867 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55714 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464219 78942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987862 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78942 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00010125778 40267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987862 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40267 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464219 78946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987862 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78946 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 78953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987862 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78953 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576357 5373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987862 0.0 17.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5373 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576351 24888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987861 0.0 21.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24888 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00003137247 5451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98784 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5451 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00016339627 21106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987837 0.0 8.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21106 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 61528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987837 0.0 8.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61528 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 61725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987837 0.0 8.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61725 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 21218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987837 0.0 8.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21218 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 21050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987837 0.0 8.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21050 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 61429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987837 0.0 8.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61429 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013576351 82510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987836 0.0 21.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82510 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00005464219 69994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987835 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69994 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 70004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987835 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70004 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 69990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987835 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69990 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576307 48456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987834 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48456 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576491 49483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98783 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49483 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00005464219 75139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987829 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75139 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 75136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987829 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75136 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 75144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987829 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75144 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00003139757 73893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987824 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73893 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Wolfender Data deposited by pmallard M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139757 CCMSLIB00005464388 84127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987821 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84127 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013021667 70852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987821 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70852 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00005464388 15245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987821 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15245 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576229 37848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987811 3.29544 22.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37848 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00012345748 69813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987802 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69813 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 69825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987802 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69825 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 69829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987802 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69829 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 69811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987802 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69811 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 69806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987802 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69806 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00005464388 37666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987802 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37666 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00012345748 69804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987802 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69804 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00005763011 19224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987796 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19224 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 82392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987796 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82392 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00010122199 1732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987788 5.32976 8.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1732 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00016339627 30832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987787 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30832 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987787 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46632 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987787 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46522 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987787 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46873 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987787 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30631 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987787 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30693 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013576229 44212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987785 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44212 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576154 50988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987779 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50988 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00010125778 45945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987778 3.54482 7.0 0.0010070801 284.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45945 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00006679758 32107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987776 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32107 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037518 M+H 220.118 0.0 1 CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679758 CCMSLIB00010122918 67945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98776 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67945 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00010122918 67947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98776 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67947 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00011435606 40412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987758 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40412 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 40392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987758 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40392 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 40385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987758 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40385 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 34832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987758 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34832 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 34799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987758 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34799 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 34788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987758 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34788 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00013576229 25832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987757 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25832 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00005763011 40344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987755 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40344 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 20050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987755 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20050 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00012176429 36833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98775 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36833 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00005464388 83893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987747 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83893 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00003137402 5565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987729 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5565 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576495 68739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987723 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68739 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576495 CCMSLIB00013576351 75001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987723 0.0 18.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75001 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00000579850 27851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987717 0.0 10.0 0.0 288.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27851 1 Lauryl diethanolamide LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 288.253 0.0 1 8123 CCCCCCCCCCCC(=O)N(CCO)CCO """InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3""" 1 Positive CASMI 288.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579850 CCMSLIB00000842020 74586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987717 0.0 10.0 0.0 288.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74586 1 MassbankEU:SM876702 Lauryl diethanolamide|N,N-bis(2-hydroxyethyl)dodecanamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 288.253 0.0 1 120-40-1 CCCCCCCCCCCC(=O)N(CCO)CCO 1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 3 Positive MASSBANKEU 288.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842020 CCMSLIB00013576307 27483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987709 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27483 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 27581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987709 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27581 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 27481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987709 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27481 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 55656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987709 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55656 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 27642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987709 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27642 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 55550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987709 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55550 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00010125778 24395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987708 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24395 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00003137138 71045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987705 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71045 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576351 38005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9877 1.05397 22.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38005 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016339571 30796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987699 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30796 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 46809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987699 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46809 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00005464219 35745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987685 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35745 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 35749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987685 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35749 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 35757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987685 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35757 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013021667 20619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987681 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20619 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00013576154 55782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987678 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55782 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576491 86722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987675 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86722 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576395 87390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987674 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87390 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 3514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987674 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3514 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 87410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987674 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87410 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576481 32290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987662 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32290 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576491 37345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98766 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37345 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013004501 5543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987638 6.51901 7.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5543 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00003137743 49332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987625 0.0 10.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49332 1 Spectral Match to Biotin from NIST14 ESI qTof Isolated Data from Nediljko Budisa Data deposited by daniel M+H 245.095 244.088 1 58855 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137743 CCMSLIB00013021667 29826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987607 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29826 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00016341133 1837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987606 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1837 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00003137138 3191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987602 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3191 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00016341151 6431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98759 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6431 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 16063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98759 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16063 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 83627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98759 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83627 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00013641011 19360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987589 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19360 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00005763011 54899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987584 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54899 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 11243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987584 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11243 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005464534 2079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987583 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2079 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 348.07 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464534 CCMSLIB00013576229 70453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987583 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70453 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576357 56653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987583 0.0 17.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56653 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00006679915 41286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987582 2.79628 11.0 0.0010070801 360.151 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41286 1 CELLOBIOSE ESI Orbitrap isolated MoNA MoNA:MoNA038754 M+NH4 360.15 0.0 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1""" 3 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 GUBGYTABKSRVRQ-QRZGKKJRSA-N GUBGYTABKSRVRQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679915 CCMSLIB00013021667 81266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987568 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81266 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00013576491 54909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987557 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54909 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576110 64023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987557 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64023 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 64017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987557 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64017 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00005763011 53197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987553 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53197 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576190 50178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987553 2.2777 10.0 0.0010070801 442.146 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50178 1 Folic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 442.147 441.14 1 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 442.147 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H19N7O6 OVBPIULPVIDEAO-LBPRGKRZSA-N OVBPIULPVIDEAO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576190 CCMSLIB00016339571 34877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987546 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34877 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 40443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987546 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40443 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00005464219 26854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987542 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26854 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 26869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987542 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26869 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 26860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987542 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26860 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00010142510 47323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987542 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47323 1 5'-adenylic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" UDMBCSSLTHHNCD-KQYNXXCUSA-N 3 Positive MCE-DRUG 348.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142510 CCMSLIB00011435606 87885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987541 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87885 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 67086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987541 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67086 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 67041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987541 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67041 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00003137247 49102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987541 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49102 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00011435606 67056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987541 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67056 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 87905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987541 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87905 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 87877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987541 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87877 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00010124466 43138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987534 0.0 7.0 0.0 162.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43138 1 Indole-3-carboxylic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 162.055 0.0 1 O=C(O)c1c[nH]c2ccccc12 """InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)""" 3 Positive BERKELEY-LAB 162.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H7NO2 KMAKOBLIOCQGJP-UHFFFAOYSA-N KMAKOBLIOCQGJP Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124466 CCMSLIB00013576351 60660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987532 1.05397 16.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60660 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013641011 32065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987532 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32065 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 31825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987532 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31825 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 19789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987532 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19789 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 19760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987532 0.0 7.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19760 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00016340307 21412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987526 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21412 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 81489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987526 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81489 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00013576351 70558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987525 1.05397 20.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70558 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576718 74426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987522 1.69775 17.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74426 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00012869685 12687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987519 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12687 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576481 19220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987512 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19220 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 80493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987512 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80493 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576125 43320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987511 2.19306 17.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43320 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00016339506 44902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987503 4.32681 9.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44902 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 45018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987503 4.32681 9.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45018 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016341133 81391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987502 2.3789 14.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81391 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00005763011 36607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987483 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36607 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 41333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987483 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41333 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005464219 55906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987469 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55906 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 55900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987469 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55900 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 55919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987469 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55919 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00016339627 49192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987462 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49192 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 49267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987462 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49267 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 58356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987462 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58356 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 58216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987462 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58216 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 58150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987462 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58150 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 49157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987462 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49157 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00006377676 16484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987453 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16484 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377676 CCMSLIB00013576110 6567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987438 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6567 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00012869685 25183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987438 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25183 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576110 6571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987438 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6571 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00012869679 62607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987425 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62607 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576248 24881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98742 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24881 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 24880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98742 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24880 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576388 54946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987417 0.0 13.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54946 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00012869679 41877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987407 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41877 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576591 29634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987405 1.55448 23.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29634 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576481 45955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9874 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45955 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00010122199 10318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9874 5.32976 8.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10318 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00013641011 86162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987383 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86162 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 86186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987383 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86186 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 47952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987383 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47952 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 48160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987383 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48160 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00016341133 27593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98736 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27593 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 27537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98736 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27537 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00005759946 22032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987352 2.58781 7.0 0.0010070801 389.162 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22032 1 Massbank:LU053503 Cetirizine|2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid ESI Hybrid FT Isolated Massbank Massbank M+H 389.163 0.0 1 83881-51-0 OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) 3 Positive MASSBANK 389.163 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H25ClN2O3 ZKLPARSLTMPFCP-UHFFFAOYSA-N ZKLPARSLTMPFCP Benzenoids Benzene and substituted derivatives Diphenylmethanes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005759946 CCMSLIB00005763011 39404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987351 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39404 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005766805 83657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987341 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83657 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013576351 37786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987337 2.04595 22.0 0.0020141602 984.466 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37786 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013641525 27515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987334 0.0 9.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27515 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00013641525 55572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987334 0.0 9.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55572 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00013641525 27506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987334 0.0 9.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27506 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00013641525 55566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987334 0.0 9.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55566 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00005763011 6643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98733 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6643 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 85864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98733 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85864 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576661 37856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987295 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37856 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00005464388 69069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987292 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69069 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 5984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987292 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5984 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013641074 46325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987289 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46325 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 30852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987289 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30852 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 30124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987289 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30124 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 30269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987289 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30269 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 45463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987289 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45463 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 30286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987289 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30286 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 45412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987289 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45412 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 45807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987289 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45807 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 46918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987289 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46918 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 46712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987289 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46712 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 45765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987289 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45765 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00013641074 45580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987289 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45580 1 3-hydroxybutyroyl GABA [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 172.097 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641074 CCMSLIB00012869685 76225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987265 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76225 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00003140100 71079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987255 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71079 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00005763011 24392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987253 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24392 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00016343993 37613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987252 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37613 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 37545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987252 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37545 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 32998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987252 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32998 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 37544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987252 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37544 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 33214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987252 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33214 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 33000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987252 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33000 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 33198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987252 0.0 11.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33198 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00010131380 72472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987231 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72472 1 amantadine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 152.143 151.136 1 NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 """InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10?""" DKNWSYNQZKUICI-URIMCQPQSA-N 3 Positive MCE-DRUG 152.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H17N DKNWSYNQZKUICI-URIMCQPQSA-N DKNWSYNQZKUICI mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131380 CCMSLIB00005763011 41504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987229 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41504 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00003140100 88078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987225 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88078 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013021667 890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987209 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_890 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00010125778 41717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987208 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41717 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464298 50389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987207 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50389 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 80328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987207 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80328 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00006454115 62577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987204 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62577 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003140100 62129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987202 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62129 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00012176429 1727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9872 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1727 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012869679 29186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9872 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29186 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00012176429 1093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9872 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1093 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576154 5217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.987194 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5217 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00010122199 77087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987194 0.0 8.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77087 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00005764095 3614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987193 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3614 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00005763011 5829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987188 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5829 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 67672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987188 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67672 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576307 65637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987187 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65637 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00012869679 37278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987183 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37278 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576154 32986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987177 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32986 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576351 51931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987172 0.0 20.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51931 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576351 42896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987165 0.0 16.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42896 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00004691569 71749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987162 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71749 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00013576229 42892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987162 1.69765 20.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42892 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00016339580 7832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98716 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7832 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 39459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98716 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39459 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 7545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98716 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7545 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 39884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98716 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39884 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 39949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98716 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39949 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 39336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98716 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39336 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 7468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98716 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7468 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 7462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98716 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7462 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 7723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98716 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7723 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 39758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98716 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39758 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 7549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98716 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7549 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 39346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98716 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39346 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 7793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98716 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7793 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 39470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98716 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39470 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00003137402 74247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987151 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74247 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012869685 71377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987147 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71377 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00003137402 43256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987145 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43256 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013021667 45949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987139 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45949 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00013576351 52468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987133 1.05397 20.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52468 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00006416147 39718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987129 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39718 1 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(=O)C(OC=2C=C(O)C=C(O)C12)C3=CC=C(O)C(O)=C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,15-19H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 UMVWYQXKBPJMOF-UHFFFAOYSA-N UMVWYQXKBPJMOF Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416147 CCMSLIB00005464219 21553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987127 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21553 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 21558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987127 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21558 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 21570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987127 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21570 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00003137402 51633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987123 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51633 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016341151 88329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987122 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88329 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00003140100 62234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987121 0.0 8.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62234 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00016341133 76268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987118 2.3789 14.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76268 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 75982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987118 2.3789 14.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75982 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00013576297 2986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987118 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2986 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576297 CCMSLIB00005763011 37599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987116 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37599 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00010125778 69298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987113 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69298 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00016341133 53488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987111 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53488 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 53546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987111 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53546 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00013576430 13 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987102 0.0 7.0 0.0 196.06 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_13 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00012869685 37432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987099 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37432 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576430 53507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987094 5.13659 7.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53507 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00016341386 88264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987082 0.0 11.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88264 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 81375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987082 0.0 11.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81375 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00010125778 63626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987074 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63626 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010102921 64027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987069 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64027 1 D-pantothenic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 220.118 0.0 1 CC(C)(CO)C(O)C(O)=NCCC(=O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 Positive BERKELEY-LAB 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102921 CCMSLIB00016341133 64285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987064 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64285 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 64212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987064 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64212 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00013576110 1541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987062 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1541 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 1534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987062 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1534 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00012869679 54809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98706 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54809 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00005763011 55169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987057 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55169 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 4875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.987057 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4875 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00016339627 30347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987052 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30347 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987052 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30239 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987052 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30552 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 68898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987052 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68898 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 68779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987052 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68779 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 68716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987052 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68716 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016340307 83588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.987035 3.0978 11.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83588 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 16005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.987035 3.0978 11.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16005 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00013576351 9723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.987033 0.0 21.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9723 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576248 50126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50126 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 50128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.987 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50128 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576540 4596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.98699 2.2777 11.0 0.0010070801 442.146 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4596 1 Folic Acid (known structural isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 442.147 441.14 1 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 442.147 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H19N7O6 OVBPIULPVIDEAO-LBPRGKRZSA-N OVBPIULPVIDEAO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576540 CCMSLIB00010122199 1731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986989 0.0 9.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1731 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00005763011 57037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986983 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57037 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013021667 42783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986983 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42783 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00011435606 48950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98697 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48950 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 48994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98697 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48994 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 48938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98697 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48938 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 81995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98697 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81995 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 81904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98697 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81904 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 81924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98697 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81924 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00016339627 53073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986963 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53073 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 53155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986963 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53155 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 53037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986963 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53037 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 36991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986963 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36991 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 37182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986963 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37182 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 37053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986963 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37053 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016341151 76256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986959 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76256 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00005464534 63194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986943 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63194 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 348.07 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464534 CCMSLIB00016339627 6283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986917 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6283 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986917 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46302 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986917 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46165 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 6250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986917 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6250 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986917 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46208 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00012879134 51828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986916 0.0 6.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51828 1 Isoquinoline-1-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nccc2ccccc12 InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13) XAAKCCMYRKZRAK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 XAAKCCMYRKZRAK-UHFFFAOYSA-N XAAKCCMYRKZRAK Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012879134 CCMSLIB00013576357 83993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986911 1.69775 15.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83993 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00005764095 10008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986909 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10008 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00003137402 7548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986895 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7548 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016339627 47140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986882 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47140 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 29377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986882 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29377 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 47196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986882 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47196 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 29542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986882 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29542 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 47109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986882 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47109 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 29433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986882 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29433 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339571 49043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986876 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49043 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 82069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986876 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82069 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00013576110 40764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986861 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40764 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 40760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986861 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40760 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00003140100 13577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986861 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13577 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00006454115 4162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986856 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4162 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005763011 60502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986849 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60502 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00016339627 85920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986845 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85920 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 69107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986845 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69107 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 68975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986845 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68975 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 69388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986845 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69388 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 86190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986845 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86190 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 86006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986845 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86006 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013021667 32096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986837 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32096 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00003139733 5507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986832 0.0 12.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5507 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139733 CCMSLIB00003139733 5510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986832 0.0 12.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5510 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139733 CCMSLIB00003139733 5500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986832 0.0 12.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5500 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139733 CCMSLIB00004691569 48736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986831 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48736 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00006678905 45956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986831 0.0 6.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45956 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 45953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986831 0.0 6.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45953 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00012869679 54327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98683 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54327 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00016339571 61677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986827 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61677 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 21191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986827 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21191 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00013576161 77584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986826 0.0 8.0 0.0 210.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77584 1 citric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 210.061 192.027 1 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 210.061 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N KRKNYBCHXYNGOX Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576161 CCMSLIB00016354652 67943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986778 4.07451 9.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67943 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00012345748 54205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986771 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54205 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 54208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986771 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54208 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 54197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986771 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54197 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 54200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986771 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54200 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 54223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986771 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54223 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 54218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986771 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54218 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00003136980 53531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986759 4.15659 8.0 0.0010070801 242.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53531 1 Spectral Match to Tetrabutylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 242.285 0.0 1 10549765 3 Positive GNPS-NIST14-MATCHES 242.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136980 CCMSLIB00013576229 50123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986759 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50123 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013021667 83169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986758 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83169 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00005464388 76363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986757 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76363 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 24541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986757 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24541 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576229 68262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986753 1.69765 20.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68262 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576734 41915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98675 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41915 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00005763011 33902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986738 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33902 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576388 86323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986716 2.41882 13.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86323 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00016339571 45440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986714 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45440 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 33718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986714 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33718 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00010125778 87666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98671 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87666 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00016339627 22869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986705 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22869 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 23026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986705 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23026 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 42693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986705 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42693 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 42629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986705 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42629 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 42597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986705 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42597 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 22922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986705 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22922 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016340168 49892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986699 0.0 9.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49892 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 49844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986699 0.0 9.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49844 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 49907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986699 0.0 9.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49907 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00003138714 49159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986697 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49159 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00016340307 76194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986695 3.0978 11.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76194 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00005726868 15765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986693 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15765 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00010122199 65494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986686 0.0 8.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65494 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00013576229 77534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986671 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77534 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576307 20799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98666 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20799 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 64038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98666 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64038 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 63861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98666 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63861 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 20638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98666 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20638 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 63863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98666 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63863 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 64121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98666 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64121 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576229 31908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986651 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31908 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00005726492 50996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986638 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50996 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00005464298 14494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98663 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14494 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 31748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98663 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31748 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 63817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98663 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63817 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00013021667 21540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986629 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21540 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00012288030 63941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986627 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63941 1 adenosine 5'-monophosphate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012288030 CCMSLIB00013576154 63321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986623 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63321 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00005464388 27781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986618 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27781 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 38277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986618 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38277 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00012869685 68043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986615 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68043 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00012345748 215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986603 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_215 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986603 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_229 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986603 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_257 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986603 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_217 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986603 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_226 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986603 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_252 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00003137402 42048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986577 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42048 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005464388 59053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986576 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59053 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 70987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986576 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70987 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00016339627 19860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986552 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19860 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 20066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986552 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20066 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 78287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986552 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78287 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 78171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986552 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78171 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 78120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986552 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78120 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 19763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986552 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19763 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 4446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986551 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4446 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 67528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986551 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67528 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 4708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986551 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4708 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 4526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986551 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4526 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 67425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986551 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67425 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 67381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986551 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67381 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00005763011 24729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98655 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24729 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005464534 85048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986544 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85048 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 348.07 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464534 CCMSLIB00003140100 44726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986543 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44726 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00005464138 42498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986542 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42498 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00005464138 23506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986542 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23506 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464138 CCMSLIB00013576229 23272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98654 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23272 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013641011 6052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986538 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6052 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 68935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986538 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68935 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 68951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986538 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68951 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 6215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986538 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6215 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 21335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986537 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21335 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 81444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986537 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81444 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 81413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986537 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81413 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 21278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986537 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21278 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00006681359 2025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986524 5.60028 6.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2025 1 SEROTONIN ESI qTof isolated MoNA MoNA:MoNA032868 M+H 177.102 0.0 1 C1=CC2=C(C=C1O)C(=CN2)CCN """InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2""" 3 positive MONA 177.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681359 CCMSLIB00006681359 12581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986524 5.60028 6.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12581 1 SEROTONIN ESI qTof isolated MoNA MoNA:MoNA032868 M+H 177.102 0.0 1 C1=CC2=C(C=C1O)C(=CN2)CCN """InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2""" 3 positive MONA 177.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681359 CCMSLIB00013576591 44214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986521 0.0 23.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44214 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00003137444 19437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986513 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19437 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00013576351 64429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986512 0.0 17.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64429 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016341140 16179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986502 2.36763 10.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16179 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 15806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986502 2.36763 10.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15806 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 16119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986502 2.36763 10.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16119 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 83462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986502 2.36763 10.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83462 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576110 70549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986492 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70549 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 70545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986492 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70545 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00005764095 72836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98649 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72836 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013021667 49106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98649 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49106 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00005464388 77513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98647 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77513 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 2635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98647 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2635 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00016339506 20989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98645 4.32681 10.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20989 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 20870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98645 4.32681 10.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20870 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 64438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98645 4.32681 10.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64438 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 64244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98645 4.32681 10.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64244 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016340981 52973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986445 0.0 13.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52973 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 59493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986445 0.0 13.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59493 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00013576351 56652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986432 1.05397 19.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56652 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00005763011 77507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98642 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77507 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00003137247 31971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986412 21.16196 7.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31971 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00012869685 4617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9864 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4617 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00016339627 52161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986399 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52161 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 74305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986399 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74305 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 73981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986399 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73981 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 52098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986399 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52098 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 52289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986399 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52289 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 74085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986399 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74085 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013021659 81216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986392 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81216 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00005464388 66452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986378 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66452 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 26323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986378 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26323 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00003137402 75050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986375 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75050 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005763011 69130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986371 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69130 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00003140100 46064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986365 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46064 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00005464388 81110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986362 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81110 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 84 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986362 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_84 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00012345748 57465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986361 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57465 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 57463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986361 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57463 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 57461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986361 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57461 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 57482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986361 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57482 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00013576154 41129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986356 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41129 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00003137402 54712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986354 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54712 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016339571 47183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98635 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47183 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 29515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98635 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29515 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00003137247 10605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986345 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10605 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013021667 63500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986338 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63500 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00013576368 44680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986332 0.0 7.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44680 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00010116047 43270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986331 3.2889 9.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43270 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00013576491 23644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986322 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23644 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013576307 61237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986318 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61237 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 60987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986318 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60987 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 13131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986318 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13131 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 12759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986318 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12759 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 13027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986318 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13027 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 12757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986318 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12757 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00016341151 81513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986312 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81513 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 21448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986312 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21448 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00011435606 15984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98631 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15984 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 16044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98631 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16044 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 15998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98631 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15998 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 83612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98631 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83612 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 83575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98631 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83575 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 83583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98631 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83583 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00013576229 85412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986306 3.29544 22.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85412 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00006454115 4126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986301 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4126 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576671 2081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986298 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2081 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00010122918 22292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986295 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22292 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00010122918 22288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986295 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22288 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00013576395 85056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986285 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85056 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00005464298 46012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986283 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46012 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00005464298 5838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986283 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5838 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" 1 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464298 CCMSLIB00010122199 77088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986279 0.0 9.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77088 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00005763011 35549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986278 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35549 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576154 75438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98627 3.2889 8.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75438 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013639071 49474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98627 6.00907 6.0 0.0009918213 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49474 1 p-coumaric_acid ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 165.054 164.16 1 501-98-4 C(=C/C(O)=O)\C1=CC=C(O)C=C1 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ 1 Positive WINE-DB-ORBITRAP 165.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639071 CCMSLIB00016340307 10758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986268 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10758 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 72757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986268 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72757 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00013576481 19808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98625 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19808 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00005763011 19700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986227 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19700 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00006454115 15799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986227 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15799 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005763011 22938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986227 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22938 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00016339571 51712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986223 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51712 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 79766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986223 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79766 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00003137138 7178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986209 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7178 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00016339571 59594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986208 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59594 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 53024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986208 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53024 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00012869685 49583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986205 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49583 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00003138745 13469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986192 5.27368 7.0 0.0009918213 188.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13469 1 Spectral Match to DL-Indole-3-lactic acid from NIST14 ESI Q-TOF Isolated Data from Karin Data deposited by aaksenov M+H-H2O 188.07 0.0 1 832973 3 Positive GNPS-NIST14-MATCHES 188.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138745 CCMSLIB00016339571 67502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986189 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67502 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 4661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986189 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4661 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00012869685 35183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986175 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35183 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00010122199 77085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986172 0.0 9.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77085 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00013576671 23977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986172 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23977 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00003140100 55351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986168 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55351 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00012869685 69740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986168 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69740 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00003138745 69387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986167 5.27368 7.0 0.0009918213 188.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69387 1 Spectral Match to DL-Indole-3-lactic acid from NIST14 ESI Q-TOF Isolated Data from Karin Data deposited by aaksenov M+H-H2O 188.07 0.0 1 832973 3 Positive GNPS-NIST14-MATCHES 188.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138745 CCMSLIB00016340307 52932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986163 3.0978 11.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52932 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 59969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986163 3.0978 11.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59969 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00005464316 42773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986161 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42773 1 O-ACETYLCARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 204.123 203.116 1 5080-50-2 CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3""" 1 Positive GNPS-MSMLS 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold RDHQFKQIGNGIED-UHFFFAOYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464316 CCMSLIB00005464219 84108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986147 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84108 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 84095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986147 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84095 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 84098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986147 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84098 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576591 44532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986145 1.55448 22.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44532 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00005464388 16200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986136 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16200 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 83700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986136 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83700 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00016339627 84488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98613 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84488 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 84581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98613 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84581 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 84524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98613 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84524 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00010125778 10518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98613 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10518 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00016339627 3068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98613 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3068 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 2966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98613 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2966 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 2909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98613 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2909 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00012869685 33104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986127 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33104 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00016339571 75956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986126 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75956 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 32046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986126 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32046 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00011435606 45397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986119 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45397 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 45357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986119 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45357 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 45365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986119 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45365 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 33651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986119 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33651 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 33594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986119 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33594 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 33579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986119 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33579 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00003140100 64901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986113 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64901 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00005464388 51479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986112 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51479 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 79833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986112 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79833 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00016340145 920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986111 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_920 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986111 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_775 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 23731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986111 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23731 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 23816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986111 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23816 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 1075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986111 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1075 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 23658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986111 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23658 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340307 61510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986099 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61510 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 21096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986099 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21096 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00010125778 58993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986095 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58993 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00003137402 70240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986094 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70240 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016341133 46187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986081 2.3789 14.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46187 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 46305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986081 2.3789 14.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46305 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00013576437 56138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986071 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56138 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576437 CCMSLIB00013576437 56131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986071 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56131 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576437 CCMSLIB00005464388 23100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98607 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23100 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 42725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98607 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42725 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00012869685 65009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986056 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65009 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00010125778 87340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986055 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87340 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00003137402 36283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986054 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36283 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012869679 478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986048 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_478 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00016339580 68208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986046 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68208 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 68203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986046 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68203 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 29100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986046 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29100 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 29637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986046 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29637 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 68411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986046 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68411 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 28927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986046 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28927 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 68549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986046 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68549 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 68112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986046 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68112 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 68105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986046 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68105 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 68500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.986046 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68500 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 28916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986046 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28916 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 29091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986046 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29091 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 29720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986046 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29720 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 29462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.986046 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29462 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339571 8052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986042 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8052 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 39152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986042 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39152 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 46286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986038 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46286 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 6185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986038 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6185 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00006454115 191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986029 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_191 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016341140 61708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986023 2.36763 11.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61708 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 61184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986023 2.36763 11.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61184 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 20912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.986023 2.36763 11.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20912 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 61808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.986023 2.36763 11.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61808 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00005464219 65584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986012 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65584 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 65594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986012 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65594 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 65578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.986012 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65578 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00003137402 36445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98601 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36445 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576481 2082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985999 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2082 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00005763011 65622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985988 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65622 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 34616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985988 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34616 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576734 62694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985971 0.0 8.0 0.0 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62694 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00016339627 39063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985969 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39063 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 27786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985969 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27786 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 27697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985969 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27697 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 27647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985969 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27647 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 39123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985969 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39123 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 39039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985969 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39039 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00010103283 23277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985967 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23277 1 pantothenic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 220.118 0.0 1 CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 Positive BERKELEY-LAB 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103283 CCMSLIB00005884103 16453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985964 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16453 1 L-ARGININE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 175.119 0.0 1 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 1 Positive GNPS-LIBRARY 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884103 CCMSLIB00003137247 5780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.985961 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5780 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00005763011 8909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985956 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8909 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00006416195 24985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985955 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24985 1 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(=O)C(OC=2C=C(O)C=C(O)C12)C3=CC=C(O)C(O)=C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,15-19H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 UMVWYQXKBPJMOF-UHFFFAOYSA-N UMVWYQXKBPJMOF Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416195 CCMSLIB00003137402 35186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985948 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35186 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 64904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985948 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64904 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006402312 30723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985941 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30723 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00005763011 62056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985941 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62056 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 48758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985941 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48758 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00006454115 56585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985933 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56585 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00012869685 65388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985927 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65388 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00010131380 60546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985926 0.0 6.0 0.0 152.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60546 1 amantadine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 152.143 151.136 1 NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 """InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10?""" DKNWSYNQZKUICI-URIMCQPQSA-N 3 Positive MCE-DRUG 152.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H17N DKNWSYNQZKUICI-URIMCQPQSA-N DKNWSYNQZKUICI mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131380 CCMSLIB00013576351 44540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985924 0.0 16.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44540 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00006454115 67146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985916 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67146 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016340307 46477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985913 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46477 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 38063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985913 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38063 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00003140100 58837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985896 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58837 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00016340307 74068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985894 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74068 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 52150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985894 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52150 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00006678905 4983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985879 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4983 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 4990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985879 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4990 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00010122918 32893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985866 0.0 6.0 0.0 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32893 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00016340220 23746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985848 0.0 9.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23746 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985848 0.0 9.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_944 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016339705 81508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985846 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81508 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 81357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985846 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81357 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 21439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985846 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21439 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 20860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985846 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20860 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00003137402 71042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985839 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71042 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005464388 84619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985832 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84619 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 3134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985832 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3134 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00011435606 49212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985822 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49212 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 49183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985822 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49183 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 58184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985822 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58184 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 58201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985822 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58201 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 49174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985822 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49174 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00013576430 54531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985822 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54531 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00011435606 58260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985822 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58260 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00013576307 24617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985821 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24617 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 24590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985821 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24590 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 76298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985821 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76298 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 76326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985821 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76326 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 24579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985821 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24579 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 24594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985821 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24594 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005763011 34118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985806 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34118 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576671 10263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985804 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10263 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00011435606 46603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985801 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46603 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 46709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985801 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46709 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 46572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985801 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46572 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 30729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985801 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30729 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 30659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985801 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30659 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 30673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985801 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30673 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00013576368 34847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985778 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34847 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00016339627 83595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985765 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83595 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 16128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985765 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16128 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 83559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985765 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83559 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 16015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985765 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16015 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 15957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985765 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15957 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 83664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985765 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83664 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00005764095 26375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985764 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26375 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576591 49827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985755 1.55448 23.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49827 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00012345748 74480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985745 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74480 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 74495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985745 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74495 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 74500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985745 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74500 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 74487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985745 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74487 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 74490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985745 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74490 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 74477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985745 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74477 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00005763011 43771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985743 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43771 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 36007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985743 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36007 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 86372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985736 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86372 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00003137402 85323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985736 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85323 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 88081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985726 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88081 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576591 82502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985725 1.55448 23.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82502 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576357 68564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985712 0.0 16.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68564 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00005764095 22247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985702 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22247 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00003137402 50828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985699 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50828 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576125 74989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98569 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74989 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00016339571 24083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985677 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24083 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985677 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_375 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00005464388 68202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98567 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68202 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98567 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_733 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576110 66217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985666 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66217 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 66214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985666 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66214 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576343 5502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985662 5.92118 6.0 0.0010070801 170.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5502 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00013576154 54255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985661 3.2889 8.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54255 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00012869685 71661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985661 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71661 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00016340220 82771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985653 0.0 9.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82771 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 48653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985653 0.0 9.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48653 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00010125778 68415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985644 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68415 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00016340168 55795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985643 0.0 10.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55795 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00012869685 4762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.985637 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4762 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576395 19577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985636 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19577 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 46959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985636 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46959 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 19546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985636 4.91026 7.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19546 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00016340203 13405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985635 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13405 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00013576718 51035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985634 0.0 16.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51035 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00016341151 33687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985634 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33687 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 45419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985634 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45419 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00006454115 78400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985632 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78400 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137402 7313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985629 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7313 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00010125778 81929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985619 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81929 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464219 25744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985617 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25744 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 25739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985617 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25739 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 25751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985617 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25751 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576351 23639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985616 2.04595 21.0 0.0020141602 984.466 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23639 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00003140100 38788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985614 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38788 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013576430 54906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985599 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54906 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00003137402 13580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985578 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13580 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576351 24955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985575 0.0 18.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24955 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00010122918 32895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985569 0.0 7.0 0.0 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32895 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00003137402 62132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985565 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62132 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003140100 36442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985555 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36442 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00003137402 50578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985549 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50578 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006454115 49077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98554 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49077 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005464388 26817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985536 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26817 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 52261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985536 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52261 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00016340220 36326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985535 0.0 8.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36326 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 52829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985535 0.0 8.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52829 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00003137402 64003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985526 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64003 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006679758 42894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985525 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42894 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037518 M+H 220.118 0.0 1 CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679758 CCMSLIB00013576307 21389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985522 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21389 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576349 51929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985515 1.00943 15.0 0.0009765625 967.437 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51929 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576349 CCMSLIB00013576430 48488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985493 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48488 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00016339322 69468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985486 0.0 9.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69468 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016339322 86241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985486 0.0 9.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86241 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00003137402 44731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98548 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44731 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012869685 19263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985477 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19263 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00016341140 1185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985475 0.0 10.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1185 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00003137402 69722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985475 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69722 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016341140 13505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985475 0.0 10.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13505 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00005763011 72919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985472 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72919 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00006454115 6198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985472 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6198 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137247 65935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985468 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65935 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576154 74990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985465 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74990 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00003140100 51627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985458 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51627 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00012869686 74378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985455 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74378 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869686 CCMSLIB00000578853 5494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.985454 0.0 9.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5494 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00016212070 64891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985452 0.0 9.0 0.0 321.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64891 1 2,6-dimethylbenzoic-acid_formic-acid_Tryptamine [CCS=173.6099090576172] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 321.16 320.152 1 Cc1cccc(C)c1C(=O)N(C=O)CCc1c[nH]c2ccccc12 InChI=1S/C20H20N2O2/c1-14-6-5-7-15(2)19(14)20(24)22(13-23)11-10-16-12-21-18-9-4-3-8-17(16)18/h3-9,12-13,21H,10-11H2,1-2H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 321.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H20N2O2 QAWGJKYICOODAX-UHFFFAOYSA-N QAWGJKYICOODAX Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212070 CCMSLIB00016212070 64823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985452 0.0 9.0 0.0 321.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64823 1 2,6-dimethylbenzoic-acid_formic-acid_Tryptamine [CCS=173.6099090576172] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 321.16 320.152 1 Cc1cccc(C)c1C(=O)N(C=O)CCc1c[nH]c2ccccc12 InChI=1S/C20H20N2O2/c1-14-6-5-7-15(2)19(14)20(24)22(13-23)11-10-16-12-21-18-9-4-3-8-17(16)18/h3-9,12-13,21H,10-11H2,1-2H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 321.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H20N2O2 QAWGJKYICOODAX-UHFFFAOYSA-N QAWGJKYICOODAX Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212070 CCMSLIB00016212070 64949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985452 0.0 9.0 0.0 321.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64949 1 2,6-dimethylbenzoic-acid_formic-acid_Tryptamine [CCS=173.6099090576172] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 321.16 320.152 1 Cc1cccc(C)c1C(=O)N(C=O)CCc1c[nH]c2ccccc12 InChI=1S/C20H20N2O2/c1-14-6-5-7-15(2)19(14)20(24)22(13-23)11-10-16-12-21-18-9-4-3-8-17(16)18/h3-9,12-13,21H,10-11H2,1-2H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 321.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H20N2O2 QAWGJKYICOODAX-UHFFFAOYSA-N QAWGJKYICOODAX Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212070 CCMSLIB00016212070 64933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985452 0.0 9.0 0.0 321.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64933 1 2,6-dimethylbenzoic-acid_formic-acid_Tryptamine [CCS=173.6099090576172] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 321.16 320.152 1 Cc1cccc(C)c1C(=O)N(C=O)CCc1c[nH]c2ccccc12 InChI=1S/C20H20N2O2/c1-14-6-5-7-15(2)19(14)20(24)22(13-23)11-10-16-12-21-18-9-4-3-8-17(16)18/h3-9,12-13,21H,10-11H2,1-2H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 321.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H20N2O2 QAWGJKYICOODAX-UHFFFAOYSA-N QAWGJKYICOODAX Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212070 CCMSLIB00016212070 64990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985452 0.0 9.0 0.0 321.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64990 1 2,6-dimethylbenzoic-acid_formic-acid_Tryptamine [CCS=173.6099090576172] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 321.16 320.152 1 Cc1cccc(C)c1C(=O)N(C=O)CCc1c[nH]c2ccccc12 InChI=1S/C20H20N2O2/c1-14-6-5-7-15(2)19(14)20(24)22(13-23)11-10-16-12-21-18-9-4-3-8-17(16)18/h3-9,12-13,21H,10-11H2,1-2H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 321.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H20N2O2 QAWGJKYICOODAX-UHFFFAOYSA-N QAWGJKYICOODAX Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212070 CCMSLIB00016212070 64959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985452 0.0 9.0 0.0 321.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64959 1 2,6-dimethylbenzoic-acid_formic-acid_Tryptamine [CCS=173.6099090576172] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 321.16 320.152 1 Cc1cccc(C)c1C(=O)N(C=O)CCc1c[nH]c2ccccc12 InChI=1S/C20H20N2O2/c1-14-6-5-7-15(2)19(14)20(24)22(13-23)11-10-16-12-21-18-9-4-3-8-17(16)18/h3-9,12-13,21H,10-11H2,1-2H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 321.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H20N2O2 QAWGJKYICOODAX-UHFFFAOYSA-N QAWGJKYICOODAX Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212070 CCMSLIB00016212070 64925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985452 0.0 9.0 0.0 321.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64925 1 2,6-dimethylbenzoic-acid_formic-acid_Tryptamine [CCS=173.6099090576172] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 321.16 320.152 1 Cc1cccc(C)c1C(=O)N(C=O)CCc1c[nH]c2ccccc12 InChI=1S/C20H20N2O2/c1-14-6-5-7-15(2)19(14)20(24)22(13-23)11-10-16-12-21-18-9-4-3-8-17(16)18/h3-9,12-13,21H,10-11H2,1-2H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 321.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H20N2O2 QAWGJKYICOODAX-UHFFFAOYSA-N QAWGJKYICOODAX Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212070 CCMSLIB00016212070 64765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985452 0.0 9.0 0.0 321.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64765 1 2,6-dimethylbenzoic-acid_formic-acid_Tryptamine [CCS=173.6099090576172] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 321.16 320.152 1 Cc1cccc(C)c1C(=O)N(C=O)CCc1c[nH]c2ccccc12 InChI=1S/C20H20N2O2/c1-14-6-5-7-15(2)19(14)20(24)22(13-23)11-10-16-12-21-18-9-4-3-8-17(16)18/h3-9,12-13,21H,10-11H2,1-2H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 321.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H20N2O2 QAWGJKYICOODAX-UHFFFAOYSA-N QAWGJKYICOODAX Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212070 CCMSLIB00016212070 64954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985452 0.0 9.0 0.0 321.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64954 1 2,6-dimethylbenzoic-acid_formic-acid_Tryptamine [CCS=173.6099090576172] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 321.16 320.152 1 Cc1cccc(C)c1C(=O)N(C=O)CCc1c[nH]c2ccccc12 InChI=1S/C20H20N2O2/c1-14-6-5-7-15(2)19(14)20(24)22(13-23)11-10-16-12-21-18-9-4-3-8-17(16)18/h3-9,12-13,21H,10-11H2,1-2H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 321.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H20N2O2 QAWGJKYICOODAX-UHFFFAOYSA-N QAWGJKYICOODAX Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212070 CCMSLIB00016339627 76169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985451 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76169 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 76216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985451 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76216 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 76316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985451 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76316 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 76143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985451 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76143 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 76203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985451 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76203 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00011435606 68816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985441 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68816 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 68746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985441 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68746 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 68760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985441 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68760 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 30319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985441 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30319 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 30291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985441 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30291 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 30419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985441 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30419 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00016339571 22999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985426 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22999 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 42680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985426 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42680 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00012869679 7080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985417 0.0 6.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7080 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576378 61406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9854 5.41786 9.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61406 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00006679130 62561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985399 0.0 7.0 0.0 288.217 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62561 1 OCTANOYLCARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037060 M+H 288.217 0.0 1 CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1""" 3 positive MONA 288.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze CXTATJFJDMJMIY-CYBMUJFWSA-N CXTATJFJDMJMIY Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679130 CCMSLIB00003137138 12405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985399 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12405 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00003137402 71895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985396 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71895 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016341151 68838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985388 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68838 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 30455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985388 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30455 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00010125778 58441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985387 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58441 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464417 44823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985386 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44823 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 44828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985386 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44828 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00010125778 62981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985356 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62981 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00016339627 41490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985346 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41490 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 41681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985346 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41681 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 41554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985346 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41554 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 68042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985346 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68042 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 68108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985346 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68108 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 68008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985346 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68008 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013576189 48143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985329 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48143 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576189 48151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985329 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48151 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005464219 27100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985327 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27100 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 27096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985327 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27096 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 27109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985327 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27109 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00003137402 38613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985326 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38613 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 38643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98532 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38643 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012869679 70840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985303 0.0 6.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70840 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576346 49832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985302 3.22246 13.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49832 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00013576307 78787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9853 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78787 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576368 16953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985293 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16953 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 16972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985293 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16972 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013641011 13211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985286 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13211 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 61325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985286 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61325 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 61296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985286 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61296 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 13255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985286 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13255 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00006454115 27410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985277 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27410 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016339571 83649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985276 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83649 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 16097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985276 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16097 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339580 73758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985273 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73758 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 51968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985273 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51968 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 51753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985273 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51753 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 51600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985273 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51600 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 51573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985273 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51573 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 74993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985273 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74993 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 74730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985273 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74730 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985273 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75182 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 74687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985273 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74687 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00003140100 85165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985254 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85165 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00003137247 65244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985248 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65244 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00006454115 30824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985242 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30824 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005464219 10171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985233 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10171 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 10176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985233 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10176 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 10185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985233 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10185 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576191 50179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985231 2.16983 16.0 0.0010070801 464.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50179 1 Folic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 464.129 441.14 1 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 464.129 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H19N7O6 OVBPIULPVIDEAO-LBPRGKRZSA-N OVBPIULPVIDEAO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576191 CCMSLIB00005464417 1284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98523 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1284 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 1281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98523 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1281 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00013576368 65574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985222 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65574 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 65597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985222 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65597 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00005766805 14114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985217 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14114 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00012869685 61231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985205 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61231 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00006454115 26780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9852 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26780 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576437 49824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985196 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49824 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576437 CCMSLIB00013576437 49820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985196 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49820 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576437 CCMSLIB00016341133 33458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985188 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33458 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 33827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985188 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33827 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 33375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985188 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33375 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00006454115 25965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985187 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25965 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00010125778 76280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985186 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76280 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005464388 6495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985183 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6495 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 86955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985183 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86955 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00011435606 253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98517 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_253 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 24037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98517 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24037 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98517 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_314 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 23997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98517 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23997 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98517 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_230 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 23984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98517 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23984 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00010122199 80752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985168 0.0 9.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80752 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00006402312 36124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985132 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36124 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00010125778 57672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985122 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57672 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00000842020 36428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985118 0.0 10.0 0.0 288.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36428 1 MassbankEU:SM876702 Lauryl diethanolamide|N,N-bis(2-hydroxyethyl)dodecanamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 288.253 0.0 1 120-40-1 CCCCCCCCCCCC(=O)N(CCO)CCO 1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 3 Positive MASSBANKEU 288.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842020 CCMSLIB00005464219 78869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985115 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78869 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 78853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985115 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78853 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 78859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985115 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78859 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00010103310 11920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985111 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11920 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00010103310 11924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985111 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11924 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00010103310 11931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985111 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11931 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00016341140 6313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985095 0.0 11.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6313 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 46028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985095 0.0 11.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46028 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016339580 82431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985086 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82431 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 48650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985086 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48650 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 48773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985086 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48773 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 48385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985086 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48385 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 48454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985086 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48454 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 82761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985086 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82761 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 82284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985086 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82284 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 82297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985086 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82297 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 82992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985086 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82992 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 48377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985086 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48377 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 82917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985086 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82917 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 82422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985086 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82422 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 48729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985086 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48729 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 48458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985086 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48458 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00012176429 28891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985082 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28891 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00003137402 44556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985073 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44556 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003140100 15702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985064 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15702 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00000579922 40412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985063 5.53874 6.0 0.0009918213 179.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40412 1 4-Methoxycinnamic acid LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 179.07 0.0 1 11833 COC1=CC=C(\C=C\C(O)=O)C=C1 """InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+""" 1 Positive CASMI 179.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579922 CCMSLIB00000579922 64921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.985063 5.53874 6.0 0.0009918213 179.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64921 1 4-Methoxycinnamic acid LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 179.07 0.0 1 11833 COC1=CC=C(\C=C\C(O)=O)C=C1 """InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+""" 1 Positive CASMI 179.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579922 CCMSLIB00013576351 68268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985055 0.0 17.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68268 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016352277 2679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985043 4.07451 8.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2679 1 Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.166 246.158 1 2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 CC(=O)CC(C)N[C@@H](CCC(O)CN)C(=O)O InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-10(11(16)17)4-3-9(15)6-12/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-6-9(15)3-4-10(12)11(16)17/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O4 FIKPWMYKRVSYDT-GDRRJGKNSA-N FIKPWMYKRVSYDT Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352277 CCMSLIB00006118006 79873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985042 3.96487 18.0 0.0019836426 500.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79873 1 Tauroursodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118006 CCMSLIB00016341133 36916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985041 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36916 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 37264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985041 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37264 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 36838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985041 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36838 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00013641011 64307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985033 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64307 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013576430 49656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985033 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49656 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00013641011 20871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985033 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20871 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 64247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.985033 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64247 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 20906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.985033 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20906 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00000578853 52479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985033 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52479 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00005726492 8733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.985031 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8733 1 Massbank:UA005601 L-Tyrosine|(2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 182.081 0.0 1 60-18-4 c1cc(ccc1C[C@@H](C(=O)O)N)O 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive MASSBANK 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726492 CCMSLIB00010122918 23893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985022 0.0 7.0 0.0 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23893 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00010125778 78848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98501 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78848 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00006454115 66195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.985008 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66195 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137402 24340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984993 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24340 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005464219 56925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984992 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56925 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 56939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984992 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56939 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 56929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984992 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56929 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00016340981 9033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98499 0.0 13.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9033 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 30715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98499 0.0 13.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30715 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00006454115 54562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984989 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54562 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137402 22653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984989 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22653 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005763011 48418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984985 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48418 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 79254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984985 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79254 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013021667 22034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984964 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22034 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00006454115 1053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984963 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1053 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137247 56729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984952 63.27102 7.0 0.017974854 284.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56729 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00006454115 40245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984951 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40245 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003140100 71891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984942 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71891 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00003140100 44569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98494 4.56759 9.0 0.0009918213 217.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44569 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00003137402 70417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984939 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70417 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006454115 9750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984937 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9750 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576671 57271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984936 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57271 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00005464417 12462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984929 0.0 7.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12462 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 12464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984929 0.0 7.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12464 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00016340307 48956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984928 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48956 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 81931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984928 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81931 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00003137402 42775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984919 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42775 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576351 35706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984911 1.05397 22.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35706 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00005464388 10328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984907 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10328 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 72658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984907 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72658 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576110 37776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984893 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37776 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 37780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984893 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37780 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00003140100 70018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984891 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70018 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013021667 32744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984888 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32744 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00016340307 87888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984878 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87888 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 67060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984878 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67060 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00006454115 53771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984874 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53771 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137402 72908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984868 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72908 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016339627 10765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984854 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10765 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 72802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984854 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72802 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 10839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984854 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10839 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 72760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984854 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72760 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 72737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984854 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72737 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 10722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984854 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10722 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00006454115 7025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984852 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7025 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003139757 53513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984851 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53513 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Wolfender Data deposited by pmallard M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139757 CCMSLIB00012869685 30911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984851 0.0 10.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30911 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00016352277 56501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98485 0.0 8.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56501 1 Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.166 246.158 1 2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 CC(=O)CC(C)N[C@@H](CCC(O)CN)C(=O)O InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-10(11(16)17)4-3-9(15)6-12/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-6-9(15)3-4-10(12)11(16)17/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O4 FIKPWMYKRVSYDT-GDRRJGKNSA-N FIKPWMYKRVSYDT Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352277 CCMSLIB00013576351 29110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984842 2.04595 20.0 0.0020141602 984.466 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29110 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016339571 58387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98484 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58387 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 1945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98484 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1945 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00005464388 80488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984839 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80488 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 50476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984839 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50476 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576706 24885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984835 5.92118 6.0 0.0010070801 170.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24885 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576706 CCMSLIB00010116047 32026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984827 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32026 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00016340981 42649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98482 2.52841 13.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42649 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 22953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98482 2.52841 13.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22953 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00013004501 6835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984814 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6835 1 amantadine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 152.143 151.136 1 NC12CC3CC(CC(C3)C1)C2 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 152.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N DKNWSYNQZKUICI-UHFFFAOYSA-N DKNWSYNQZKUICI Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013004501 CCMSLIB00016341133 4233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984805 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4233 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 4826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984805 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4826 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 4343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984805 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4343 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 55508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984803 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55508 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00005763011 61730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984788 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61730 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 81020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984788 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81020 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00003140100 54709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984781 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54709 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013576430 37842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98478 5.13659 7.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37842 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00016340307 58207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984778 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58207 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 49187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984778 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49187 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00006454115 66809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984773 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66809 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006678905 16496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984765 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16496 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 16502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984765 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16502 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00005464388 53791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984749 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53791 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 87046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984749 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87046 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00003140100 50825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984746 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50825 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00004691569 15773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98474 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15773 1 L-citrulline ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000506 [M+H]+ 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 3 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691569 CCMSLIB00016339627 52888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984738 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52888 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 52942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984738 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52942 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 59707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984738 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59707 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 53052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984738 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53052 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 59657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984738 3.88564 8.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59657 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013576154 66947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984734 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66947 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00003135837 69907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984727 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69907 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00005464417 79220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984726 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79220 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 79223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984726 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79223 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464388 78356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984725 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78356 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 20205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984725 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20205 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00003137402 46511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98472 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46511 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012353982 12413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984711 0.0 14.0 0.0 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12413 1 curcumin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 369.133 368.126 1 COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ VFLDPWHFBUODDF-FCXRPNKRSA-N 1 Positive MSNLIB-POSITIVE 369.133 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012353982 CCMSLIB00006454115 26939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984707 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26939 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00012345748 73460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984705 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73460 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 73462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984705 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73462 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 73473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984705 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73473 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 73489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984705 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73489 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 73491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984705 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73491 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 73475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984705 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73475 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00003140100 35186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984702 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35186 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00003137402 65601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984691 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65601 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006454115 42265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984684 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42265 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016339571 30507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984683 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30507 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 68873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984683 0.0 8.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68873 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00013576307 5714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.984682 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5714 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00000479706 32075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984671 19.25923 6.0 0.0030059814 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32075 1 Histidine DI-ESI Orbitrap Commercial Alexandrov Theodore Prasad M+H 156.08 155.069 1 71-00-1 6274 """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" HNDVDQJCIGZPNO-YFKPBYRVSA-N 1 Positive GNPS-EMBL-MCF 156.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479706 CCMSLIB00012869685 71718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984669 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71718 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00010122199 77086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984669 0.0 9.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77086 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00006454115 82480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984667 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82480 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00012879134 61287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984625 0.0 6.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61287 1 Isoquinoline-1-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nccc2ccccc12 InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13) XAAKCCMYRKZRAK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 XAAKCCMYRKZRAK-UHFFFAOYSA-N XAAKCCMYRKZRAK Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012879134 CCMSLIB00010142510 54345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984619 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54345 1 5'-adenylic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" UDMBCSSLTHHNCD-KQYNXXCUSA-N 3 Positive MCE-DRUG 348.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142510 CCMSLIB00000578853 53485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984609 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53485 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00006454115 6518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984608 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6518 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003140100 59768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984605 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59768 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00010125778 42792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984602 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42792 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576718 5504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984571 1.59788 14.0 0.0009765625 611.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5504 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00006454115 28034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984564 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28034 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576351 24986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984559 0.0 16.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24986 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00003137402 35626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984557 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35626 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006454115 23169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984547 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23169 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016339627 38181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984541 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38181 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984541 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46672 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984541 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46490 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00006454115 11139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984541 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11139 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016339627 38072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984541 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38072 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 38017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984541 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38017 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984541 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46404 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00005464417 12393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984534 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12393 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00016339571 24479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984527 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24479 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 55451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984527 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55451 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00003140100 73124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984522 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73124 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00006454115 11219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984519 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11219 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005464417 43564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984514 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43564 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 43562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984514 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43562 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00003137402 83821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984512 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83821 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00010103310 57351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984508 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57351 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00010103310 57358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984508 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57358 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00000479706 81037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984508 19.25923 6.0 0.0030059814 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81037 1 Histidine DI-ESI Orbitrap Commercial Alexandrov Theodore Prasad M+H 156.08 155.069 1 71-00-1 6274 """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" HNDVDQJCIGZPNO-YFKPBYRVSA-N 1 Positive GNPS-EMBL-MCF 156.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479706 CCMSLIB00010103310 57347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984508 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57347 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00005464388 76382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984507 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76382 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 75835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984507 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75835 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 64155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984501 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64155 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 20808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984501 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20808 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00010125778 4178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984485 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4178 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010103283 12342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98448 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12342 1 pantothenic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 220.118 0.0 1 CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 Positive BERKELEY-LAB 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103283 CCMSLIB00006454115 66027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984479 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66027 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00010118241 61763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984468 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61763 1 D-pantothenic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 220.118 0.0 1 CC(C)(CO)C(O)C(O)=NCCC(=O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 Positive BERKELEY-LAB 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118241 CCMSLIB00006402323 55575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984463 3.41175 13.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55575 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402323 CCMSLIB00012345748 15554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_15554 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 13616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_13616 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_16251 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 13741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_13741 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 12099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_12099 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 18061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18061 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 18066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18066 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 18177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18177 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 18265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18265 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 18657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18657 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 18884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18884 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 18891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18891 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 13078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_13078 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_16605 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 17719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_17719 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_16346 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 12062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_12062 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 15464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_15464 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 13627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_13627 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 17373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_17373 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_16537 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 13719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_13719 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 12501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_12501 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 18367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18367 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 13802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_13802 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_16545 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 19434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984462 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19434 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00003137402 87405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984461 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87405 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003140100 35623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984449 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35623 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013576248 84740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984443 2.9179 8.0 0.0010070801 345.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84740 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 84739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984443 2.9179 8.0 0.0010070801 345.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84739 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00003137743 18217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984441 0.0 10.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18217 1 Spectral Match to Biotin from NIST14 ESI qTof Isolated Data from Nediljko Budisa Data deposited by daniel M+H 245.095 244.088 1 58855 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137743 CCMSLIB00005763011 88048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984439 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88048 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 37193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984439 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37193 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00016340981 21435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984429 2.52841 13.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21435 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 21294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984429 2.52841 13.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21294 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 81505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984429 2.52841 13.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81505 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016339627 58301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98442 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58301 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 2031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98442 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2031 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 2000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98442 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2000 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 58337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98442 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58337 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 58404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98442 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58404 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00006454115 23417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984412 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23417 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013021667 56480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984394 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56480 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00006454115 11155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984383 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_11155 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 56654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984375 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56654 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006115118 38955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984374 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38955 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00006115118 7932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984374 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7932 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00013576229 22639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984367 3.29544 20.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22639 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00016339571 37146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984365 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37146 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 53132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984365 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53132 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016340307 8950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984364 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8950 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 30675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984364 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30675 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00003137402 4162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984339 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4162 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576281 31911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984338 0.0 12.0 0.0 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31911 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00006115118 81558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984335 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81558 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00006115118 88237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984335 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88237 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00013576229 24979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984324 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24979 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00006454115 2125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984321 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2125 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00010125778 44472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98432 0.0 9.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44472 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00003137402 82002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984314 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82002 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576671 68776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984309 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68776 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00016340307 40394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984303 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40394 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 34803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984303 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34803 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00010125778 48883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9843 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48883 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576307 16388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984296 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16388 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005464388 13332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984279 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13332 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 1322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984279 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1322 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464417 36360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984255 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36360 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 36363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984255 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36363 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00013576110 44693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984254 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44693 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00003140100 78276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984254 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78276 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013576110 44688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984254 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44688 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00005464388 53204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984246 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53204 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 37269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984246 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37269 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576661 4978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984243 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4978 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00010122586 54551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984239 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54551 1 Isoferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 195.065 0.0 1 COc1ccc(C=CC(=O)O)cc1O """InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 195.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 QURCVMIEKCOAJU-UHFFFAOYSA-N QURCVMIEKCOAJU Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122586 CCMSLIB00013576368 5266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984228 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5266 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00010122199 22282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984221 0.0 8.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22282 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00016341140 13459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984219 2.36763 9.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13459 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 13528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984219 2.36763 9.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13528 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 61245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984219 2.36763 9.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61245 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 13149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984219 2.36763 9.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13149 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00005766805 10004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984186 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10004 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006454115 49131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984172 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49131 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 16803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984165 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16803 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00010102921 73728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984165 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73728 1 D-pantothenic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 220.118 0.0 1 CC(C)(CO)C(O)C(O)=NCCC(=O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 Positive BERKELEY-LAB 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102921 CCMSLIB00013576378 41284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984163 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41284 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00003137402 34358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984162 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34358 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 85168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984155 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85168 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016340307 42622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98415 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42622 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 22912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98415 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22912 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00005464388 45108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984143 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45108 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 55378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984143 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55378 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00012869685 87626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984139 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87626 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00006454115 15479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984139 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15479 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576286 49729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984138 0.0 13.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49729 1 Neotame (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 379.223 378.215 1 CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576286 CCMSLIB00016340307 80725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984134 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80725 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 17689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984134 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17689 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00011435606 86260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984132 2.47818 6.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86260 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 48402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984132 2.47818 6.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48402 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 48384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984132 2.47818 6.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48384 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 48060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984132 2.47818 6.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48060 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 86227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984132 2.47818 6.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86227 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 86224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984132 2.47818 6.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86224 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00006454115 26439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984126 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26439 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00010105397 4822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.984115 2.51555 10.0 0.0010070801 400.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4822 1 palmitoyl carnitine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M 400.342 0.0 1 CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C """InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1""" 3 Positive BERKELEY-LAB 400.342 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze XOMRRQXKHMYMOC-UHFFFAOYSA-O XOMRRQXKHMYMOC Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010105397 CCMSLIB00003137402 62531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984112 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62531 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576110 82493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984099 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82493 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 82499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984099 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82499 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00016340220 75585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984097 0.0 8.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75585 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 75861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984097 0.0 8.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75861 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00005464219 48281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984086 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48281 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 48270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984086 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48270 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 48266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984086 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48266 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00012869685 1049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984073 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1049 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576351 54949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984065 1.05397 17.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54949 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00006454115 7987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984063 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7987 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 86568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.984063 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86568 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137402 40094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984043 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40094 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00000578853 87381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98403 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87381 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00003138714 62578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98403 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62578 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00010122197 74130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984029 0.0 9.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74130 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00011435606 42620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984027 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42620 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 22909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984027 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22909 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 22894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984027 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22894 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 42646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984027 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42646 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 22950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984027 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22950 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 42612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984027 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42612 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00000578853 85847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.984025 3.87076 10.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85847 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00000578853 6631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.984025 3.87076 10.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6631 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00006454115 16356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984007 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16356 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005464417 67681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.984003 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67681 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00013576351 39647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.984 1.05397 23.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39647 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00011434955 37285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983998 0.0 7.0 0.0 238.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37285 1 histamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 238.191 237.184 1 CCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C13H23N3O/c1-2-3-4-5-6-7-13(17)16-9-8-12-14-10-11-15-12/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 238.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H23N3O OFFGMPVWGIKLDD-UHFFFAOYSA-N OFFGMPVWGIKLDD Lipids and lipid-like molecules Fatty Acyls Fatty amides Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434955 CCMSLIB00006678905 65952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983995 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65952 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 34800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983995 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34800 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00003140100 44552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983994 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44552 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00016341133 6039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98399 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6039 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 6322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98399 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6322 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016339627 51754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983987 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51754 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 51793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983987 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51793 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 79784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983987 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79784 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 79656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983987 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79656 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 79694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983987 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79694 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00005763011 45569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98398 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45569 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576753 5803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.983972 2.41882 13.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5803 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576753 CCMSLIB00003137402 75355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983971 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75355 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 16251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98397 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16251 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016340307 53068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983956 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53068 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 37043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983956 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37043 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00010137482 8560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983951 0.0 8.0 0.0 172.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8560 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 172.133 171.126 1 NCC1(CC(=O)O)CCCCC1 """InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)""" UGJMXCAKCUNAIE-UHFFFAOYSA-N 3 Positive MCE-DRUG 172.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO2 UGJMXCAKCUNAIE-UHFFFAOYSA-N UGJMXCAKCUNAIE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010137482 CCMSLIB00003140100 68103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983949 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68103 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00005760859 29232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983946 0.0 7.0 0.0 233.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29232 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00005760859 75564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983946 0.0 7.0 0.0 233.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75564 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00006454115 3393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983945 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3393 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576430 25165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983944 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25165 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00006454115 60188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983937 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60188 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016339705 38111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98393 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38111 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 46561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98393 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46561 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 45918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98393 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45918 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 37810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98393 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37810 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00003140100 49701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983917 4.56759 9.0 0.0009918213 217.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49701 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00010122918 85829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983915 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85829 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00010122918 85827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983915 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85827 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00010105397 4825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.983911 2.51555 10.0 0.0010070801 400.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4825 1 palmitoyl carnitine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M 400.342 0.0 1 CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C """InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1""" 3 Positive BERKELEY-LAB 400.342 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze XOMRRQXKHMYMOC-UHFFFAOYSA-O XOMRRQXKHMYMOC Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010105397 CCMSLIB00005464417 47003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983905 0.0 7.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47003 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 47005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983905 0.0 7.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47005 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00006454115 84545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983903 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84545 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 67092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983899 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67092 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013640868 18465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18465 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 80219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80219 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 19103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19103 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 18711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18711 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 80109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80109 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 18750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18750 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 18909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18909 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 18791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18791 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 80060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80060 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 80198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80198 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 19158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19158 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 18806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18806 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 80419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80419 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 18313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18313 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 18182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18182 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 18439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18439 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 18374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18374 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 18728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18728 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 80007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80007 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 19100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19100 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 18325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18325 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 18546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18546 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 80453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983894 0.0 11.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80453 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00003137402 13278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98388 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13278 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576229 40765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98388 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40765 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00006679758 43753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983876 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43753 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037518 M+H 220.118 0.0 1 CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679758 CCMSLIB00013576606 48311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983876 0.0 6.0 0.0 190.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48311 1 Indolepropionate (known structural isomers: 0; isobaric peaks in run: 5) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 190.086 189.079 1 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 190.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H11NO2 GOLXRNDWAUTYKT-UHFFFAOYSA-N GOLXRNDWAUTYKT Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576606 CCMSLIB00006454115 84380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983869 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84380 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00012869685 60464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983852 0.0 10.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60464 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00016340307 75870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983841 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75870 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 31897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983841 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31897 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00013576229 82901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983824 1.69765 20.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82901 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010125778 69851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983823 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69851 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576492 78640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983816 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78640 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576304 73098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983815 6.00907 6.0 0.0009918213 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73098 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.054 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576304 CCMSLIB00013576368 70006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983813 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70006 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 69986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983813 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69986 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 19901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983797 5.60028 6.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19901 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 31723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983797 5.60028 6.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31723 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00016340307 67418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983781 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67418 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 4513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983781 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4513 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016339627 75878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983779 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75878 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 31912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983779 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31912 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 75974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983779 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75974 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 32085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983779 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32085 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 75835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983779 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75835 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 31835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983779 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31835 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00006402312 30910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983775 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30910 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00011435203 37303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983774 0.0 6.0 0.0 280.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37303 1 histamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 280.238 279.231 1 CCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C16H29N3O/c1-2-3-4-5-6-7-8-9-10-16(20)19-12-11-15-17-13-14-18-15/h13-14H,2-12H2,1H3,(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 280.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H29N3O YSSFLCSHDCXLKW-UHFFFAOYSA-N YSSFLCSHDCXLKW Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435203 CCMSLIB00016339571 27761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98376 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27761 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 39108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98376 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39108 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00006454115 3 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983756 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005763011 67710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983751 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67710 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 39912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983751 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39912 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00006454115 26131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98375 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26131 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576155 29507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983745 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29507 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576155 CCMSLIB00006454115 20348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983735 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20348 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00010104388 152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.983729 0.0 12.0 0.0 349.227 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_152 1 N-(2-indol-3-ylethyl)-2-[4-(2-methylpropyl)phenyl]propanamide CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 349.227 0.0 1 CC(C)Cc1ccc(C(C)C(O)=NCCc2c[nH]c3ccccc23)cc1 """InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26)""" 3 Positive BERKELEY-LAB 349.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H28N2O RQALFBAYWUEKQO-UHFFFAOYSA-N RQALFBAYWUEKQO Lipids and lipid-like molecules Prenol lipids Monoterpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104388 CCMSLIB00010104388 10269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983729 0.0 12.0 0.0 349.227 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10269 1 N-(2-indol-3-ylethyl)-2-[4-(2-methylpropyl)phenyl]propanamide CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 349.227 0.0 1 CC(C)Cc1ccc(C(C)C(O)=NCCc2c[nH]c3ccccc23)cc1 """InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26)""" 3 Positive BERKELEY-LAB 349.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H28N2O RQALFBAYWUEKQO-UHFFFAOYSA-N RQALFBAYWUEKQO Lipids and lipid-like molecules Prenol lipids Monoterpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104388 CCMSLIB00013576661 77552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983726 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77552 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00006454115 37275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983723 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37275 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00010125778 4187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983722 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4187 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010115721 64602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983721 0.0 12.0 0.0 349.227 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64602 1 N-(2-indol-3-ylethyl)-2-[4-(2-methylpropyl)phenyl]propanamide CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 349.227 0.0 1 CC(C)Cc1ccc(C(C)C(O)=NCCc2c[nH]c3ccccc23)cc1 """InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26)""" 3 Positive BERKELEY-LAB 349.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H28N2O RQALFBAYWUEKQO-UHFFFAOYSA-N RQALFBAYWUEKQO Lipids and lipid-like molecules Prenol lipids Monoterpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010115721 CCMSLIB00005464417 67903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98371 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67903 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00013576661 39644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983702 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39644 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013021667 30069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983699 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30069 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021667 CCMSLIB00003140100 54389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983692 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54389 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00006454115 20061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983687 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20061 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576734 49834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983676 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49834 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00012869679 79872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983674 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79872 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00005764095 5641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983669 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5641 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00016341140 29230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983668 2.36763 10.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29230 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00006452087 85822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983668 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85822 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00016341140 47027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983668 2.36763 10.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47027 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 29534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983668 2.36763 10.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29534 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 29590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983668 2.36763 10.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29590 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00003137402 35008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983652 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35008 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 54159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983642 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54159 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012345748 12456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983601 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12456 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 12433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983601 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12433 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 12418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983601 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12418 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 12414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983601 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12414 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 12429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983601 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12429 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 12451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983601 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12451 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00016352277 1280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983597 4.07451 8.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1280 1 Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.166 246.158 1 2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 CC(=O)CC(C)N[C@@H](CCC(O)CN)C(=O)O InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-10(11(16)17)4-3-9(15)6-12/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-6-9(15)3-4-10(12)11(16)17/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O4 FIKPWMYKRVSYDT-GDRRJGKNSA-N FIKPWMYKRVSYDT Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352277 CCMSLIB00003137402 66922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983591 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66922 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006437754 3243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983586 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3243 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00006454115 56450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983585 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56450 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576125 51313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983584 0.0 17.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51313 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00005464417 17110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98358 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17110 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 17107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98358 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17107 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00016340307 259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983577 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_259 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 24000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983577 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24000 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00003137402 5129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.983573 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5129 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005763011 57178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983552 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57178 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 75523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983552 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75523 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013641011 5622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983546 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5622 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013639041 49334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983545 0.0 6.0 0.0 169.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49334 1 Vanilline ESI Orbitrap Commercial Axel_Marchal TE_MLS M+NH3 169.049 152.15 1 121-33-5 O=CC1=CC=C(O)C(OC)=C1 InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 1 Positive WINE-DB-ORBITRAP 169.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H8O3 MWOOGOJBHIARFG-UHFFFAOYSA-N MWOOGOJBHIARFG Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639041 CCMSLIB00006454115 49628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983536 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49628 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 4099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983532 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4099 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013641525 21535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983526 0.0 8.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21535 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00013641525 21531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983526 0.0 8.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21531 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00013641525 21533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983526 0.0 8.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21533 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00006454115 66986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983518 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66986 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016340220 51801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983512 0.0 9.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51801 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 75076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983512 0.0 9.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75076 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00005464417 2685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983507 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2685 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 2681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983507 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2681 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00003140100 33323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983505 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33323 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00003137402 78280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9835 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78280 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016339627 3215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983499 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3215 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00003137402 15706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983499 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15706 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016339627 44002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983499 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44002 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 44150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983499 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44150 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 3133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983499 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3133 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 3098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983499 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3098 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 43938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983499 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43938 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016340220 82218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98349 0.0 8.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82218 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 88061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98349 0.0 8.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88061 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00006454115 46092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983483 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46092 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 71709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983483 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71709 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137402 17850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983482 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_17850 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005464417 84243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983482 5.6018 6.0 0.0009918213 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84243 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00003137402 46068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983473 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46068 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006454115 33054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983458 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33054 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 32707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983457 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32707 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 20100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983454 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20100 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576307 44188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983442 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44188 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00003137402 54670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983428 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54670 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016341140 32168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983422 0.0 9.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32168 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 32072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983422 0.0 9.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32072 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 31613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983422 0.0 9.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31613 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 75704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983422 0.0 9.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75704 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576110 41269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983412 5.93656 7.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41269 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 41271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983412 5.93656 7.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41271 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00005763011 29743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983408 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29743 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00016340307 29423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983403 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29423 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 47135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983403 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47135 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00003137402 46890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983389 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46890 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576369 51933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983382 0.0 8.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51933 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00013576307 80249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983377 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80249 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 80057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983377 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80057 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 80330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983377 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80330 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 80055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983377 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80055 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 50391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983377 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50391 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 50210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983377 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50210 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005464219 18170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983367 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18170 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 18183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983367 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18183 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 18175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983367 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18175 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576368 31054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983364 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31054 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 31072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983364 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31072 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00010105136 21921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983358 0.0 7.0 0.0 272.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21921 1 """(3,4-dimethoxyphenyl)-N-benzylcarboxamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 272.128 0.0 1 COc1ccc(C(O)=NCc2ccccc2)cc1OC """InChI=1S/C16H17NO3/c1-19-14-9-8-13(10-15(14)20-2)16(18)17-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,17,18)""" 3 Positive BERKELEY-LAB 272.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H17NO3 MKWVXVLEKSXJMR-UHFFFAOYSA-N MKWVXVLEKSXJMR Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenylpropanoids (C6-C3) Cinnamoyl phenols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010105136 CCMSLIB00010121090 80626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983353 0.0 10.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80626 1 N-Acetyl-D-tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 247.108 0.0 1 CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1""" 3 Positive BERKELEY-LAB 247.108 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121090 CCMSLIB00010121090 17527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983353 0.0 10.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17527 1 N-Acetyl-D-tryptophan CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 247.108 0.0 1 CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1""" 3 Positive BERKELEY-LAB 247.108 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121090 CCMSLIB00010122918 84241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98335 5.60177 6.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84241 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00012872599 65190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983339 0.0 6.0 0.0 194.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65190 1 2-Methylhippuric acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 194.081 193.074 1 Cc1ccccc1C(=O)NCC(=O)O InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) YOEBAVRJHRCKRE-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 194.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H11NO3 YOEBAVRJHRCKRE-UHFFFAOYSA-N YOEBAVRJHRCKRE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012872599 CCMSLIB00006454115 7979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983308 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7979 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00000579922 56851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983307 0.0 6.0 0.0 179.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56851 1 4-Methoxycinnamic acid LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 179.07 0.0 1 11833 COC1=CC=C(\C=C\C(O)=O)C=C1 """InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+""" 1 Positive CASMI 179.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579922 CCMSLIB00000841605 65145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983307 0.0 6.0 0.0 179.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65145 1 MassbankEU:SM821404 4-Methoxycinnamic acid|(E)-3-(4-methoxyphenyl)prop-2-enoic acid ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 179.07 0.0 1 830-09-1 COC1=CC=C(\C=C\C(O)=O)C=C1 1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ 3 Positive MASSBANKEU 179.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841605 CCMSLIB00005464388 61846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983307 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61846 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 21281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983307 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21281 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00003137402 22893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983306 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22893 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003140100 66918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983296 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66918 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00006454115 44047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983295 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44047 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016340307 46611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983291 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46611 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 30680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983291 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30680 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00006377875 54923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983286 0.0 12.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54923 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377875 CCMSLIB00011435606 24410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98328 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24410 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 24349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98328 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24349 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 55365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98328 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55365 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 55373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98328 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55373 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 55405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98328 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55405 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 24331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98328 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24331 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00012869685 56671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983272 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56671 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00016340220 3925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983269 0.0 9.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3925 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 67123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983269 0.0 9.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67123 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00005763011 76678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983267 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76678 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00016212617 25187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983254 0.0 7.0 0.0 300.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25187 1 3-(2-hydroxyphenyl) propionic-acid_5-ethyl-2-pyridineethanol [CCS=167.88465881347656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 300.16 299.152 1 CCc1ccc(CCOC(=O)CCc2ccccc2O)nc1 InChI=1S/C18H21NO3/c1-2-14-7-9-16(19-13-14)11-12-22-18(21)10-8-15-5-3-4-6-17(15)20/h3-7,9,13,20H,2,8,10-12H2,1H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 300.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H21NO3 VMBPVMZQMUGDOO-UHFFFAOYSA-N VMBPVMZQMUGDOO Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212617 CCMSLIB00016212617 80996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983254 0.0 7.0 0.0 300.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80996 1 3-(2-hydroxyphenyl) propionic-acid_5-ethyl-2-pyridineethanol [CCS=167.88465881347656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 300.16 299.152 1 CCc1ccc(CCOC(=O)CCc2ccccc2O)nc1 InChI=1S/C18H21NO3/c1-2-14-7-9-16(19-13-14)11-12-22-18(21)10-8-15-5-3-4-6-17(15)20/h3-7,9,13,20H,2,8,10-12H2,1H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 300.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H21NO3 VMBPVMZQMUGDOO-UHFFFAOYSA-N VMBPVMZQMUGDOO Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212617 CCMSLIB00013576718 86733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983254 3.29564 14.0 0.0020141602 611.162 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86733 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00005464388 82223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983251 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82223 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 49124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983251 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49124 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576351 41281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983249 1.05397 20.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41281 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00010122199 80753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983245 0.0 8.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80753 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00013576154 61762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983231 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61762 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576351 73730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983225 0.0 19.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73730 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00006678905 48549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983222 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48549 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 48544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983222 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48544 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00010131380 5092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983218 6.51901 6.0 0.0009918213 152.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5092 1 amantadine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 152.143 151.136 1 NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 """InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10?""" DKNWSYNQZKUICI-URIMCQPQSA-N 3 Positive MCE-DRUG 152.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H17N DKNWSYNQZKUICI-URIMCQPQSA-N DKNWSYNQZKUICI mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131380 CCMSLIB00011435606 53662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983209 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53662 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 53637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983209 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53637 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 86949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983209 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86949 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 86973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983209 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86973 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 53622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983209 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53622 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 86958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983209 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86958 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00016340307 44972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983199 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44972 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340981 40414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983187 0.0 13.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40414 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 34834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983187 0.0 13.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34834 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00013576378 61022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983169 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61022 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576378 62221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983169 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62221 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00006454115 60671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983166 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60671 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576636 3181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983157 0.0 6.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3181 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 3188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983157 0.0 6.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3188 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576106 65919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983155 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65919 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576106 CCMSLIB00013576718 65918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983151 3.29564 15.0 0.0020141602 611.162 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65918 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00003137402 16369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983145 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16369 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016341151 67472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983133 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67472 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 4616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983133 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4616 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016340220 75599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983129 0.0 8.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75599 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 32633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983129 0.0 8.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32633 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016339571 68095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983127 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68095 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00013576734 63781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983127 0.0 7.0 0.0 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63781 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00016339571 41652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983127 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41652 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00013576351 2046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983119 0.0 19.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2046 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016340307 68036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983118 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68036 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 41545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983118 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41545 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00013576734 1558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983109 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1558 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00003136337 48619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983106 24.31591 7.0 0.004989624 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48619 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.2 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.2 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136337 CCMSLIB00013576388 37202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9831 0.0 13.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37202 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00005464417 66154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983099 5.6018 6.0 0.0009918213 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66154 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00000578853 64433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983097 3.87076 9.0 0.0010070801 260.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64433 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576110 69237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983094 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69237 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 69241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983094 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69241 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00006678905 48112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983093 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48112 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 48117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983093 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48117 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00016352277 74274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983085 0.0 8.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74274 1 Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.166 246.158 1 2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 CC(=O)CC(C)N[C@@H](CCC(O)CN)C(=O)O InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-10(11(16)17)4-3-9(15)6-12/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-6-9(15)3-4-10(12)11(16)17/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O4 FIKPWMYKRVSYDT-GDRRJGKNSA-N FIKPWMYKRVSYDT Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352277 CCMSLIB00005464388 86367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983082 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86367 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 47864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983082 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47864 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00016339571 58321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983082 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58321 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 49251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983082 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49251 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00010102896 36186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983071 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36186 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00010103310 436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983067 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_436 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00010103310 438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983067 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_438 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00010103310 431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983067 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_431 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00010103310 440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983067 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_440 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00010103310 447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983067 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_447 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00010103310 434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983067 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_434 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00010103310 445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983067 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_445 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00010103310 443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983067 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_443 1 4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 168.102 0.0 1 COc1cc(CCN)ccc1O """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 3 Positive BERKELEY-LAB 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103310 CCMSLIB00013576351 1556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983066 1.05397 21.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1556 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00005464417 49521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983055 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49521 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00006454115 64909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983055 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64909 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005464417 49523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983055 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49523 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00006454115 57331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983044 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57331 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576286 464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.983038 0.0 12.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_464 1 Neotame (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 379.223 378.215 1 CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576286 CCMSLIB00016340307 19843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.983033 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19843 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 78161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.983033 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78161 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00013576231 66832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983015 3.20613 23.0 0.0020141602 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66832 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.222 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576231 CCMSLIB00005464219 25175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25175 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 25170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25170 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005764095 56125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56125 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00003137402 54394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.983 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54394 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005464219 25184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.983 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25184 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464417 39773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982986 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39773 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 39776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982986 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39776 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00006679758 51927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982984 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51927 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037518 M+H 220.118 0.0 1 CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679758 CCMSLIB00006454115 47052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982962 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47052 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00000479706 32287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982957 19.25923 6.0 0.0030059814 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32287 1 Histidine DI-ESI Orbitrap Commercial Alexandrov Theodore Prasad M+H 156.08 155.069 1 71-00-1 6274 """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" HNDVDQJCIGZPNO-YFKPBYRVSA-N 1 Positive GNPS-EMBL-MCF 156.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479706 CCMSLIB00003137402 8395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982951 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8395 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006454115 80862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982947 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80862 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576351 38363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982945 1.05397 23.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38363 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00010125778 49985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982941 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49985 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576636 46950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982937 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46950 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00013576636 46955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982937 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46955 1 methionine (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 150.058 149.051 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576636 CCMSLIB00010125778 44788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982927 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44788 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010125778 57194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982909 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57194 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00006454115 60846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982897 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60846 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576110 68549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982893 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68549 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 68554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982893 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68554 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576229 37781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982892 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37781 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00011435606 21434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982883 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21434 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 21393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982883 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21393 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 21408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982883 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21408 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 81504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982883 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81504 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 81478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982883 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81478 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 81486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982883 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81486 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00006452087 83797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982876 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83797 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00016341359 59480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982875 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59480 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 52781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982875 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52781 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00006454115 6877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982872 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6877 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016341402 67122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982866 2.01647 10.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67122 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00016341402 87927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982866 2.01647 10.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87927 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00003140100 55048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982865 4.56759 9.0 0.0009918213 217.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55048 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00006454115 64905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98285 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64905 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576709 64428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982834 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64428 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.05 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576709 CCMSLIB00013576110 23282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982832 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23282 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 23285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982832 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23285 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00003137402 39964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982827 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39964 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013641011 81284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982815 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81284 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 81677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982815 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81677 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 88226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982815 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88226 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 88191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982815 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88191 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00012435054 59578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982799 5.38131 7.0 0.0010070801 187.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59578 1 N-(5-acetamidopentyl)acetamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 187.144 186.137 1 CC(=O)NCCCCCNC(C)=O InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13) FQKKPLXFGDCBJT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 187.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N2O2 FQKKPLXFGDCBJT-UHFFFAOYSA-N FQKKPLXFGDCBJT Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012435054 CCMSLIB00012435054 52779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982799 5.38131 7.0 0.0010070801 187.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52779 1 N-(5-acetamidopentyl)acetamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 187.144 186.137 1 CC(=O)NCCCCCNC(C)=O InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13) FQKKPLXFGDCBJT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 187.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N2O2 FQKKPLXFGDCBJT-UHFFFAOYSA-N FQKKPLXFGDCBJT Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012435054 CCMSLIB00012345748 37683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982792 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37683 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 37680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982792 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37680 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 37696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982792 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37696 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 37703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982792 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37703 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 37677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982792 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37677 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 37674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982792 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37674 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00003137402 85936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982791 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85936 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 66029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982763 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66029 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003140100 4951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982761 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4951 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00016339571 3033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982755 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3033 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 84563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982755 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84563 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00003137028 20559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982742 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20559 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00006454115 47265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982727 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47265 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016339522 4718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982727 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4718 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 4598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982727 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4598 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 4567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982727 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4567 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00011434818 51219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982724 0.0 7.0 0.0 259.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51219 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00003137402 58842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982724 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58842 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00011434818 51215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982724 0.0 7.0 0.0 259.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51215 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 51231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982724 0.0 7.0 0.0 259.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51231 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00016339522 32089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982719 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32089 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 32115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982719 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32115 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00003137247 50231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982705 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50231 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00005464219 6687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982703 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6687 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 6693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982703 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6693 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 6703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982703 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6703 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576734 84250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982702 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84250 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576154 24947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982697 3.2889 7.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24947 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00003136460 70032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982686 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70032 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00013576229 2983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982686 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2983 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576492 4687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.982681 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4687 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00016339580 5946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982677 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5946 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 5857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982677 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5857 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 6143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982677 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6143 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 86245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982677 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86245 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 5941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982677 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5941 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 6290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982677 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6290 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 6232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982677 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6232 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 86358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982677 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86358 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 86659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982677 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86659 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 86790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982677 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86790 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 86231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982677 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86231 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 86870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982677 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86870 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 86366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982677 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86366 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 5866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982677 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5866 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00003137402 35181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982669 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35181 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576395 46259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982664 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46259 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 34933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982664 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34933 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 34907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982664 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34907 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576661 42901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982644 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42901 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576591 44465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982641 0.0 24.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44465 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00010103137 24495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982615 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24495 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00013641525 58829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982613 0.0 9.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58829 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00013641525 70580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982613 0.0 9.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70580 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00013641525 58841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982613 0.0 9.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58841 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00013641525 70561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982613 0.0 9.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70561 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00003137402 31679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982602 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31679 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016341386 37290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982597 2.07164 9.0 0.0009765625 471.394 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37290 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00003138714 64616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982575 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64616 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00016339627 24298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98257 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24298 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 24513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98257 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24513 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 55383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98257 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55383 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 55348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98257 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55348 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00010102315 49134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98257 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49134 1 indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 203.095 1 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102315 CCMSLIB00016339627 55468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98257 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55468 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 24367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98257 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24367 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00006377875 13240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982566 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13240 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377875 CCMSLIB00005764095 502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982564 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_502 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00006454115 60368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982546 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60368 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576125 35 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982543 2.19306 13.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00003140100 81997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982533 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81997 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00003740030 40274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982528 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40274 1 Histidine LC-ESI Orbitrap Commercial Tie-Jun Ling Jing-Jing Wang M+H 156.077 0.0 1 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) 3 Positive GNPS-LIBRARY 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-N HNDVDQJCIGZPNO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003740030 CCMSLIB00011435606 27666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982527 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27666 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 27663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982527 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27663 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 27694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982527 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27694 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 38215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982527 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38215 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 38191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982527 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38191 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 38193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982527 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38193 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00016340203 21446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982523 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21446 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00016340220 45948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982515 0.0 8.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45948 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 30345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982515 0.0 8.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30345 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00006454115 54904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982509 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54904 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003140100 81130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982503 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81130 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013576248 40768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982482 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40768 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 40767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982482 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40767 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00000479706 40791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982474 19.25923 6.0 0.0030059814 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40791 1 Histidine DI-ESI Orbitrap Commercial Alexandrov Theodore Prasad M+H 156.08 155.069 1 71-00-1 6274 """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" HNDVDQJCIGZPNO-YFKPBYRVSA-N 1 Positive GNPS-EMBL-MCF 156.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479706 CCMSLIB00006454115 55726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982468 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55726 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576229 2041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982467 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2041 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00016340220 2407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982463 0.0 7.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2407 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 84365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982463 0.0 7.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84365 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00003137402 48449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982451 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48449 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006679138 74421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982433 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74421 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037200 M+H 220.118 0.0 1 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679138 CCMSLIB00005464388 12314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98243 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12314 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00003140100 85319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982426 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85319 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00012176429 49581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982421 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49581 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576125 83095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982421 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83095 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00006454115 22252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982411 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22252 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005464388 31721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982404 0.0 7.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31721 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 19899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982404 0.0 7.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19899 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00010122197 67905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98239 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67905 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00010102962 64076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982387 0.0 8.0 0.0 192.069 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64076 1 N-Acetyl-DL-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 192.069 0.0 1 CSCCC(N=C(C)O)C(=O)O """InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)""" 3 Positive BERKELEY-LAB 192.069 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H13NO3S XUYPXLNMDZIRQH-UHFFFAOYSA-N XUYPXLNMDZIRQH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102962 CCMSLIB00016340203 17834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982386 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17834 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00006454115 65850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982361 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65850 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003140100 70847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98236 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70847 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00006118681 59145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982357 0.0 14.0 0.0 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_59145 1 (-)-Cinchonidine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 295.181 0.0 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cccc4)O InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 295.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-KODHJQJWSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118681 CCMSLIB00006454115 67653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982346 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67653 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576307 4984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982344 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4984 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00010117503 74205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982342 0.0 6.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74205 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00010117503 74203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982342 0.0 6.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74203 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00013576154 49659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982329 3.2889 7.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49659 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576661 25178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982327 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25178 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00003137444 78687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982325 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78687 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00011906145 84237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982321 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84237 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00006115118 30189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982316 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30189 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00006115118 68683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982316 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68683 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00000578853 63403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982312 0.0 9.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63403 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576154 42890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982305 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42890 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576481 46291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9823 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46291 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00003136460 64319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9823 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64319 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00013576368 18185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982296 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18185 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00013576368 18166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982296 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18166 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00003137402 10103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982295 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10103 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005764095 7724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982293 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7724 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00010102896 84156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982293 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84156 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00016340203 29484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982292 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29484 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00016341151 13412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982289 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13412 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 61434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982289 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61434 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00013641011 55648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982272 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55648 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 55463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982272 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55463 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 44929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982272 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44929 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 44906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982272 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44906 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00006679758 54948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982263 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54948 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037518 M+H 220.118 0.0 1 CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679758 CCMSLIB00016340203 48410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982256 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48410 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00006679002 62546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982248 0.0 9.0 0.0 316.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62546 1 DECANOYLCARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037062 M+H 316.248 0.0 1 CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3""" 3 positive MONA 316.248 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze LZOSYCMHQXPBFU-UHFFFAOYSA-N LZOSYCMHQXPBFU Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679002 CCMSLIB00013576671 33967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982248 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33967 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00003137402 32288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982241 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32288 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 45385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982214 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45385 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016341140 86133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982194 0.0 10.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86133 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 48215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982194 0.0 10.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48215 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 48334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982194 0.0 10.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48334 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 48430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982194 0.0 10.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48430 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576430 37305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982192 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37305 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00003140100 68765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982187 4.56759 9.0 0.0009918213 217.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68765 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00016341140 85737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982182 0.0 9.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85737 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 69511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982182 0.0 9.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69511 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 69361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982182 0.0 9.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69361 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 68673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982182 0.0 9.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68673 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00006377676 69458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982177 0.0 12.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69458 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377676 CCMSLIB00003137402 53649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982173 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53649 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003135837 48693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982148 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48693 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003140100 74081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982136 0.0 8.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74081 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013576661 65931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982134 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65931 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00006454115 28115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982129 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28115 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006437754 45354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982127 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45354 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00006454115 56267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982121 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56267 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006679758 61277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982119 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61277 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037518 M+H 220.118 0.0 1 CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679758 CCMSLIB00013053924 84659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982119 0.0 6.0 0.0 269.088 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84659 1 Isoprinosine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 269.088 268.081 1 O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 269.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N UGQMRVRMYYASKQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013053924 CCMSLIB00010122918 62815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982117 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62815 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00010122918 62812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982117 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62812 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00016340307 79689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982101 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79689 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 52016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982101 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52016 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00000479706 76070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982069 19.25923 6.0 0.0030059814 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76070 1 Histidine DI-ESI Orbitrap Commercial Alexandrov Theodore Prasad M+H 156.08 155.069 1 71-00-1 6274 """InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1""" HNDVDQJCIGZPNO-YFKPBYRVSA-N 1 Positive GNPS-EMBL-MCF 156.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479706 CCMSLIB00006454115 63633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982066 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63633 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576189 29631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982066 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29631 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005464417 84244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.982055 5.6018 6.0 0.0009918213 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84244 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00003137402 70322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98205 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70322 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576307 2295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.982033 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2295 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013053924 84660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.982033 0.0 6.0 0.0 269.088 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84660 1 Isoprinosine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 269.088 268.081 1 O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 269.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N UGQMRVRMYYASKQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013053924 CCMSLIB00003140100 55498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982025 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55498 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00006454115 26626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.982002 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26626 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576491 51029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.982002 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51029 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00012869685 4139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98199 5.78599 8.0 0.0010070801 174.056 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4139 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00016339522 39189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981988 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39189 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 39100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981988 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39100 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 39074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981988 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39074 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00003137402 57727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981984 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57727 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003138745 38797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981984 5.27368 7.0 0.0009918213 188.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38797 1 Spectral Match to DL-Indole-3-lactic acid from NIST14 ESI Q-TOF Isolated Data from Karin Data deposited by aaksenov M+H-H2O 188.07 0.0 1 832973 3 Positive GNPS-NIST14-MATCHES 188.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138745 CCMSLIB00005464417 37702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981981 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37702 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 37700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981981 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37700 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464534 63195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981976 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63195 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 348.07 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464534 CCMSLIB00010111580 72800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981975 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72800 1 ferulic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111580 CCMSLIB00010111580 72802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981975 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72802 1 ferulic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111580 CCMSLIB00003137402 59771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981966 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59771 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006454115 47721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981963 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47721 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576351 29642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981955 0.0 21.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29642 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00003137402 68771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981899 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68771 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005464219 44264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981887 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44264 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 44274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981887 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44274 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 44258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981887 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44258 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00006454115 7112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981884 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7112 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016341151 79741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981874 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79741 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00005764095 61432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98187 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61432 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576351 57518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981863 0.0 17.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57518 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00006454115 26326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981862 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26326 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006412150 70448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98186 14.63968 7.0 0.0039978027 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70448 1 5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 273.08 272.068 1 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive BMDMS-NP 273.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006412150 CCMSLIB00005764095 7230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981852 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7230 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00010125778 37312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981849 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37312 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00016339580 24814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98184 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24814 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 55111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98184 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55111 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 55183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98184 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55183 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 54860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98184 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54860 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 25229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98184 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25229 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 55224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98184 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55224 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 54943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98184 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54943 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 54948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98184 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54948 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 54870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98184 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54870 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 24658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98184 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24658 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 24807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98184 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24807 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 25102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98184 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25102 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 24672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98184 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24672 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 25303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98184 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25303 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016341133 41334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981834 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41334 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 41416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981834 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41416 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00006454115 26817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981834 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26817 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137402 67517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981831 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67517 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005464219 24044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981829 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24044 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 24035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981829 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24035 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 24030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981829 0.0 8.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24030 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576351 76455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981829 0.0 16.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76455 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00006118681 43053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981827 0.0 14.0 0.0 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43053 1 (-)-Cinchonidine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 295.181 0.0 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cccc4)O InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 295.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-KODHJQJWSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118681 CCMSLIB00005763011 73984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981825 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73984 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 3421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981825 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3421 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00006679138 51322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981795 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51322 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037200 M+H 220.118 0.0 1 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679138 CCMSLIB00013576110 12332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98179 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12332 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 12338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98179 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12338 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576229 61275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981752 3.29544 20.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61275 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00003137138 63476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981749 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63476 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00016339571 30763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981747 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30763 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 9111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981747 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9111 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00010102921 8759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981729 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8759 1 D-pantothenic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 220.118 0.0 1 CC(C)(CO)C(O)C(O)=NCCC(=O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 Positive BERKELEY-LAB 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102921 CCMSLIB00006679138 86730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981714 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86730 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037200 M+H 220.118 0.0 1 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679138 CCMSLIB00006454115 19951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981712 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19951 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 21904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981709 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21904 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137402 11824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981695 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11824 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576110 17023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981694 0.0 7.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_17023 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 17020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981694 0.0 7.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_17020 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00016340307 88286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98169 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88286 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00003137402 33926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981687 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33926 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005464417 12399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981686 5.6018 6.0 0.0009918213 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12399 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00016352277 42259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981673 4.07451 9.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42259 1 Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.166 246.158 1 2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 CC(=O)CC(C)N[C@@H](CCC(O)CN)C(=O)O InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-10(11(16)17)4-3-9(15)6-12/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-6-9(15)3-4-10(12)11(16)17/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O4 FIKPWMYKRVSYDT-GDRRJGKNSA-N FIKPWMYKRVSYDT Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352277 CCMSLIB00016339522 31951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981671 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31951 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 31987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981671 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31987 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 32094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981671 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32094 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339705 35552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981664 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35552 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00010118241 22305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981647 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22305 1 D-pantothenic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 220.118 0.0 1 CC(C)(CO)C(O)C(O)=NCCC(=O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 Positive BERKELEY-LAB 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118241 CCMSLIB00013576461 6568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981639 0.0 19.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6568 1 Advantame (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576461 CCMSLIB00012176429 58902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981633 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58902 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006680025 31182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981623 2.79628 10.0 0.0010070801 360.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31182 1 SUCROSE ESI Orbitrap isolated MoNA MoNA:MoNA038500 M+NH4 360.15 0.0 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2(CO)[C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1""" 3 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 CZMRCDWAGMRECN-UGDNZRGBSA-N CZMRCDWAGMRECN Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680025 CCMSLIB00013576189 23271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981609 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23271 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00006454115 54167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981601 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54167 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016341151 29487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981592 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29487 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 47166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981592 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47166 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00010125672 69260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981565 0.0 6.0 0.0 269.088 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69260 1 inosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 269.088 0.0 1 OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O """InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1""" 3 Positive BERKELEY-LAB 269.088 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N4O5 UGQMRVRMYYASKQ-UHFFFAOYSA-N UGQMRVRMYYASKQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125672 CCMSLIB00005764095 58615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981557 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58615 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576740 39194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98154 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39194 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00010122918 61365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981535 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61365 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00010122918 61367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981535 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61367 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00006437754 17661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98153 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17661 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00013576248 71371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981524 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71371 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 71370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981524 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71370 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00006115118 76115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981522 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76115 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00006115118 76076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981522 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76076 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00010122918 23888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98151 0.0 6.0 0.0 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23888 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00005464417 6664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981508 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6664 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00013576182 23648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981489 0.0 6.0 0.0 154.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23648 1 Dopamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 154.086 153.079 1 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 154.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576182 CCMSLIB00013576346 64028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981488 3.22246 13.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64028 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00013576734 66129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981483 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66129 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00016340203 33683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981476 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33683 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00013576307 45195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981463 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45195 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00016352277 31130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981462 0.0 8.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31130 1 Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.166 246.158 1 2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 CC(=O)CC(C)N[C@@H](CCC(O)CN)C(=O)O InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-10(11(16)17)4-3-9(15)6-12/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-6-9(15)3-4-10(12)11(16)17/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O4 FIKPWMYKRVSYDT-GDRRJGKNSA-N FIKPWMYKRVSYDT Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352277 CCMSLIB00006454115 40743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981455 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40743 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576286 51896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981446 0.0 13.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51896 1 Neotame (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 379.223 378.215 1 CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576286 CCMSLIB00012176429 46087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981445 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46087 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006454115 3412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981442 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3412 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576368 5750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.981438 0.0 6.0 0.0 177.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5750 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00003137402 55318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981423 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55318 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013053924 42910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981421 0.0 6.0 0.0 269.088 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42910 1 Isoprinosine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 269.088 268.081 1 O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 269.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N UGQMRVRMYYASKQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013053924 CCMSLIB00005726868 22187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981416 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22187 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00005726868 70977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981416 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70977 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00005726868 22178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981416 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22178 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00013641011 42540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981409 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42540 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 22771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981409 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22771 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 22828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981409 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22828 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 42573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981409 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42573 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00016339571 52264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981405 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52264 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 74256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981405 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74256 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00011435750 37290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981401 0.0 6.0 0.0 278.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37290 1 histamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 278.223 277.215 1 O=C(NCCC1=NC=CN1)CCCCCCCCC=C InChI=1S/C16H27N3O/c1-2-3-4-5-6-7-8-9-10-16(20)19-12-11-15-17-13-14-18-15/h2,13-14H,1,3-12H2,(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 278.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H27N3O LPLQKTJMGUSUEI-UHFFFAOYSA-N LPLQKTJMGUSUEI Lipids and lipid-like molecules Fatty Acyls Fatty amides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435750 CCMSLIB00006454115 72107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981401 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72107 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576661 71374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981387 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71374 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00016341402 37281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981386 4.03294 12.0 0.0020141602 499.425 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37281 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00012869679 34280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981381 0.0 6.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34280 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013053924 69261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981379 0.0 6.0 0.0 269.088 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69261 1 Isoprinosine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 269.088 268.081 1 O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 269.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N UGQMRVRMYYASKQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013053924 CCMSLIB00016340203 24435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981372 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24435 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00006454115 73118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981366 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73118 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006679138 84742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981364 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84742 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037200 M+H 220.118 0.0 1 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679138 CCMSLIB00016339522 24393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981362 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24393 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 24422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981362 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24422 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 24523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981362 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24523 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00003136549 20564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981362 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20564 1 Spectral Match to Dimethyl sebacate from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 231.159 230.152 1 106796 COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N ALOUNLDAKADEEB Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136549 CCMSLIB00006454115 27988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981359 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27988 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 39213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981355 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39213 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 70054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98134 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70054 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 24883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981329 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24883 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016340307 33600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981328 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33600 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 45369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981328 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45369 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00006454115 60564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981321 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60564 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 78683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981319 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78683 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016340203 46746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981311 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46746 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00003140100 81998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981308 4.56759 9.0 0.0009918213 217.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81998 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00006454115 80179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981286 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80179 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 71026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981277 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71026 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016340203 41615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981277 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41615 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00003137402 22485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981266 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22485 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012869679 10707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981261 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10707 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013576461 77530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981258 2.19306 13.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77530 1 Advantame (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576461 CCMSLIB00003137402 24684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981257 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24684 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 81812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981255 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81812 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137028 41278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981254 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41278 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00012176429 64785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981249 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64785 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576661 3423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981246 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3423 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576125 62653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981243 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62653 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00006454115 28356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981241 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28356 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00010122956 25293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98124 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25293 1 Bisabolol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122956 CCMSLIB00006454115 15724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981239 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15724 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137138 77160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981233 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77160 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00010102896 79317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981224 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79317 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00003140100 36577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981221 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36577 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00006679138 20483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981218 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20483 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037200 M+H 220.118 0.0 1 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679138 CCMSLIB00016340203 30451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981218 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30451 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00013576492 56135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981217 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56135 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00005464417 83804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981217 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83804 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 83801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981217 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83801 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00013576714 22974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981209 3.09138 14.0 0.0029907227 967.435 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22974 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576714 CCMSLIB00013576229 8755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981208 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8755 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00016340203 69264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981202 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69264 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00006454115 28334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981197 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28334 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137402 55355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981187 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55355 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012176429 86600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981177 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86600 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013053924 79851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981175 0.0 6.0 0.0 269.088 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79851 1 Isoprinosine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 269.088 268.081 1 O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 269.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N UGQMRVRMYYASKQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013053924 CCMSLIB00016339571 86151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981164 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86151 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 69330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981164 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69330 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00013576661 20482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981154 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20482 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576194 39230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98115 0.0 9.0 0.0 198.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39230 1 fructose (known structural isomers: 6; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.097 180.063 1 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576194 CCMSLIB00013576194 39234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98115 0.0 9.0 0.0 198.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39234 1 fructose (known structural isomers: 6; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.097 180.063 1 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576194 CCMSLIB00005464417 19233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981147 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19233 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 19230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981147 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19230 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00010122407 34863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981139 0.0 7.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34863 1 caffeic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 163.039 0.0 1 O=C(O)C=Cc1ccc(O)c(O)c1 """InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+""" 3 Positive BERKELEY-LAB 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O4 QAIPRVGONGVQAS-UHFFFAOYSA-N QAIPRVGONGVQAS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122407 CCMSLIB00013053924 3084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981127 0.0 6.0 0.0 269.088 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3084 1 Isoprinosine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 269.088 268.081 1 O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 269.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N UGQMRVRMYYASKQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013053924 CCMSLIB00013576734 71446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981108 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71446 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981108 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71774 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981108 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71614 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981108 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71517 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981108 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71452 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981108 4.47442 8.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71883 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00016340307 1261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9811 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1261 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 39041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981095 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39041 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 7983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981095 3.0978 10.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7983 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00010125778 56026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981094 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56026 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576306 80665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981069 6.00904 6.0 0.0009918213 165.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80665 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576306 CCMSLIB00006115118 45314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981062 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45314 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00006115118 33506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981062 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33506 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00016339522 67094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981052 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67094 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 67157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981052 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67157 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 67085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981052 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67085 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016340203 52020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981049 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52020 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00011906145 44462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981046 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44462 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00016339522 27793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981044 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27793 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 27730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981044 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27730 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 27715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.981044 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27715 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00013576229 5365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.981039 1.69765 22.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5365 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00003137402 39017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981026 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39017 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016340203 4609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981021 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4609 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00006454115 29862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.981011 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29862 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016340203 2186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.981009 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2186 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00006454115 60317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.981003 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60317 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00012176429 87624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980996 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87624 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010122918 542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980994 5.60177 6.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_542 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00010122918 544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980994 5.60177 6.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_544 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00005464388 67208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980986 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67208 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 87975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980986 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87975 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576740 34323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980981 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34323 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00000479701 35290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98098 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35290 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576734 83958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980968 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83958 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00016339522 81978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980968 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81978 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 82119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980968 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82119 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 82013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980968 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82013 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00013576307 44241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980962 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44241 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00003137402 81134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980947 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81134 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576644 38001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980945 0.0 11.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38001 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00010117759 37208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980941 0.0 9.0 0.0 231.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37208 1 5470-37-1 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 231.113 0.0 1 CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21 """InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)""" 3 Positive BERKELEY-LAB 231.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H14N2O2 ZUPHXNBLQCSEIA-UHFFFAOYSA-N ZUPHXNBLQCSEIA Tryptophan alkaloids Carboline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117759 CCMSLIB00006454115 10640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980939 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10640 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016339580 30188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980933 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30188 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980933 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45930 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 30184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980933 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30184 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 30405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980933 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30405 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 30457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980933 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30457 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 30341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980933 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30341 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 30102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980933 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30102 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 46198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980933 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46198 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 30108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980933 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30108 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980933 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45607 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980933 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45426 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980933 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45437 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980933 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45612 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 46082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980933 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46082 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016340203 59974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980926 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59974 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00013576716 76814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980926 0.0 8.0 0.0 229.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76814 1 Resveratrol (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 229.086 228.079 1 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 229.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H12O3 LUKBXSAWLPMMSZ-OWOJBTEDSA-N LUKBXSAWLPMMSZ Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576716 CCMSLIB00006454115 42845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980921 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42845 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137402 86778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980915 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86778 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012362234 55335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980915 2.87641 13.0 0.0010070801 350.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55335 1 69-53-4 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 350.117 349.11 1 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 AVKUERGKIZMTKX-NJBDSQKTSA-N 1 Positive MSNLIB-POSITIVE 350.117 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H19N3O4S AVKUERGKIZMTKX-NJBDSQKTSA-N AVKUERGKIZMTKX Organoheterocyclic compounds Lactams Beta lactams β-lactams Penicillins Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012362234 CCMSLIB00006454115 25839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98091 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25839 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 41868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980905 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41868 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003136448 2453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980867 3.58739 9.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2453 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 272.221 271.215 1 97789 CCCCCCCCCCCC(=O)N(C)CC(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19) 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H29NO3 BACYUWVYYTXETD-UHFFFAOYSA-N BACYUWVYYTXETD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136448 CCMSLIB00003136448 84381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980867 3.58739 9.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84381 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 272.221 271.215 1 97789 CCCCCCCCCCCC(=O)N(C)CC(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19) 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H29NO3 BACYUWVYYTXETD-UHFFFAOYSA-N BACYUWVYYTXETD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136448 CCMSLIB00003136448 2995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980867 3.58739 9.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2995 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 272.221 271.215 1 97789 CCCCCCCCCCCC(=O)N(C)CC(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19) 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H29NO3 BACYUWVYYTXETD-UHFFFAOYSA-N BACYUWVYYTXETD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136448 CCMSLIB00003136448 84539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980867 3.58739 9.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84539 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 272.221 271.215 1 97789 CCCCCCCCCCCC(=O)N(C)CC(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19) 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H29NO3 BACYUWVYYTXETD-UHFFFAOYSA-N BACYUWVYYTXETD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136448 CCMSLIB00006454115 70254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980862 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70254 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576189 65924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980859 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65924 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00016341386 86945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980851 0.0 9.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86945 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00010122918 66151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980851 0.0 6.0 0.0 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66151 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00016341386 53615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980851 0.0 9.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53615 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00006454115 29788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980846 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29788 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576351 23279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980842 0.0 16.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23279 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016340203 39114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980834 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39114 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00000578853 24719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980821 0.0 9.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24719 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00005763011 16451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980817 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16451 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 8071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980817 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8071 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00006454115 30203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980794 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30203 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576351 44472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980784 0.0 16.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44472 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00010125778 36394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980771 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36394 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00013576189 32888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980758 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32888 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00016339506 68611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980745 4.32681 9.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68611 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 68837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980745 4.32681 9.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68837 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00013576591 83989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980745 0.0 23.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83989 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00016339506 30063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980745 4.32681 9.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30063 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 30454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980745 4.32681 9.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30454 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00013576378 69893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980743 5.41786 9.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69893 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576378 69900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980743 5.41786 9.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69900 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576378 69891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980743 5.41786 9.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69891 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576671 24616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.98073 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24616 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576248 1547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980728 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1547 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 1545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980728 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1545 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00016340220 29478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980708 0.0 9.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29478 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 68416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980708 0.0 9.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68416 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00005764095 14117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.98069 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14117 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00000841605 64919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980675 5.62395 6.0 0.0010070801 179.069 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64919 1 MassbankEU:SM821404 4-Methoxycinnamic acid|(E)-3-(4-methoxyphenyl)prop-2-enoic acid ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 179.07 0.0 1 830-09-1 COC1=CC=C(\C=C\C(O)=O)C=C1 1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ 3 Positive MASSBANKEU 179.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841605 CCMSLIB00000579922 40410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980675 5.62395 6.0 0.0010070801 179.069 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40410 1 4-Methoxycinnamic acid LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 179.07 0.0 1 11833 COC1=CC=C(\C=C\C(O)=O)C=C1 """InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+""" 1 Positive CASMI 179.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579922 CCMSLIB00000209584 85287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980673 0.0 9.0 0.0 172.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85287 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3 Positive MASSBANK 172.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO2 UGJMXCAKCUNAIE-UHFFFAOYSA-N UGJMXCAKCUNAIE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000209584 CCMSLIB00006454115 25482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980666 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25482 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 1843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980662 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1843 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013053924 79852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980647 0.0 6.0 0.0 269.088 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79852 1 Isoprinosine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 269.088 268.081 1 O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 269.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N UGQMRVRMYYASKQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013053924 CCMSLIB00006454115 27274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980645 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27274 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576351 39366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980625 0.0 18.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39366 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00010122197 86596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980619 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86596 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00005766805 22428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980618 3.33134 9.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22428 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016340203 82026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98061 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82026 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00003137402 40843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980605 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40843 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012869679 22111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980605 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22111 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00010102896 37329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980599 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37329 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00013576481 84403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980589 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84403 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 2503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980589 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2503 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00005464219 50187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980588 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50187 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00006454115 84149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980588 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84149 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005464219 50194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980588 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50194 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 50190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980588 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50190 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00006454115 20467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980581 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20467 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016340220 25113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980569 0.0 7.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25113 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 55116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980569 0.0 7.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55116 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00003137247 55758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980567 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55758 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576248 16478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980565 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16478 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 16480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980565 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16480 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00006454115 17274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980564 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17274 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00010122918 81074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980544 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81074 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00010122918 81072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980544 5.60177 7.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81072 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00005763011 48861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980539 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48861 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00003139733 29639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980516 0.0 13.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29639 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139733 CCMSLIB00003139733 29649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980516 0.0 13.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29649 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139733 CCMSLIB00003139733 29646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980516 0.0 13.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29646 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139733 CCMSLIB00016340203 10794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980516 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10794 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00006117314 54342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980515 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54342 1 Guanosine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 284.099 0.0 1 c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 284.099 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117314 CCMSLIB00010102896 69256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980507 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69256 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00013576740 83605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980505 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83605 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00006454115 63379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980502 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63379 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 79747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980502 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79747 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137444 78686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980501 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78686 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00016340203 9057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980492 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9057 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00003139757 54260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980492 0.0 9.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54260 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Wolfender Data deposited by pmallard M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139757 CCMSLIB00006454115 85734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980489 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85734 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576388 73592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98048 0.0 13.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73592 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00013576110 50121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980466 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50121 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 50111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980466 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50111 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576671 55275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980458 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55275 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576395 3446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980454 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3446 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00003136460 12351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980451 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12351 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00000479701 10998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980448 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10998 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00006454115 5942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980439 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5942 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576110 34310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980438 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34310 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 34313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980438 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34313 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00010125778 41452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980428 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41452 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00005764095 57120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980426 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57120 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00003136460 6581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980424 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6581 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00003137028 60658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980422 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60658 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00013576307 41039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980417 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41039 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00006437754 87279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980408 0.0 13.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87279 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00000841605 29608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980392 0.0 6.0 0.0 179.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29608 1 MassbankEU:SM821404 4-Methoxycinnamic acid|(E)-3-(4-methoxyphenyl)prop-2-enoic acid ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 179.07 0.0 1 830-09-1 COC1=CC=C(\C=C\C(O)=O)C=C1 1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ 3 Positive MASSBANKEU 179.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841605 CCMSLIB00000579922 36635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980392 0.0 6.0 0.0 179.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36635 1 4-Methoxycinnamic acid LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 179.07 0.0 1 11833 COC1=CC=C(\C=C\C(O)=O)C=C1 """InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+""" 1 Positive CASMI 179.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579922 CCMSLIB00016340307 55377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980387 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55377 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 24356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980387 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24356 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00013576481 31732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980379 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31732 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 19733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980379 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19733 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576591 68557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980375 1.55448 24.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68557 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00012868206 57679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980366 0.0 6.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57679 1 2-ethoxy-4-methylpyridine-3-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 182.081 181.074 1 CCOc1nccc(C)c1C(=O)O InChI=1S/C9H11NO3/c1-3-13-8-7(9(11)12)6(2)4-5-10-8/h4-5H,3H2,1-2H3,(H,11,12) AKQURFZWBOUBBN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 AKQURFZWBOUBBN-UHFFFAOYSA-N AKQURFZWBOUBBN Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012868206 CCMSLIB00016341402 69018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980356 2.01647 10.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69018 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00016341402 6117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980356 2.01647 10.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6117 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00013576589 83595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980356 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83595 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576589 CCMSLIB00016340203 27736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980355 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27736 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00003137276 28969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980349 19.76917 7.0 0.0030059814 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28969 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 152.054 0.0 1 73405 3 Positive GNPS-NIST14-MATCHES 152.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137276 CCMSLIB00016341386 31876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980347 4.27277 8.0 0.0020141602 471.397 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31876 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 19812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980347 4.27277 8.0 0.0020141602 471.397 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19812 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016339627 81858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980345 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81858 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 81943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980345 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81943 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 48965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980345 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48965 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 48913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980345 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48913 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 49062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980345 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49062 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 82105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980345 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82105 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00005726756 8563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98034 0.0 6.0 0.0 154.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8563 1 Massbank: Gabapentin-lactam|2-azaspiro[4.5]decan-3-one ESI Hybrid FT Isolated Massbank Massbank M+H 154.123 0.0 1 64744-50-9 O=C1CC2(CN1)CCCCC2 1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) 3 Positive MASSBANK 154.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H15NO JAWPQJDOQPSNIQ-UHFFFAOYSA-N JAWPQJDOQPSNIQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726756 CCMSLIB00003137138 4991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980317 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4991 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00006454115 42551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980302 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42551 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 3237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980301 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3237 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576661 64427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980275 0.0 12.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64427 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00005464534 87808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980262 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87808 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 348.07 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464534 CCMSLIB00013576307 55517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980255 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55517 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576430 28923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980254 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28923 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00005766805 80220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980252 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80220 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00010146596 31975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980251 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31975 1 5'-adenylic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" UDMBCSSLTHHNCD-KQYNXXCUSA-N 3 Positive MCE-DRUG 348.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010146596 CCMSLIB00016340203 44074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980251 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44074 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00006377676 6578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980223 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6578 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377676 CCMSLIB00003137402 8625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9802 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8625 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576680 17163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980185 2.15021 13.0 0.0009765625 454.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_17163 1 Phloridzin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 454.17 436.137 1 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 454.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N IOUVKUPGCMBWBT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576680 CCMSLIB00006454115 15582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980181 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15582 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00012869679 67825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980175 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67825 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00005766805 10005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980173 3.33134 10.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10005 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006402312 18002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980171 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18002 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00013576481 24582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980164 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24582 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 76328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980164 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76328 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00006454115 5433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980151 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5433 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013053924 53219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980148 0.0 6.0 0.0 269.088 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53219 1 Isoprinosine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 269.088 268.081 1 O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 269.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N UGQMRVRMYYASKQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013053924 CCMSLIB00016340203 46578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980141 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46578 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00003137402 38792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980138 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38792 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006454115 41833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980132 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41833 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 61822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980126 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61822 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 58549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980125 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58549 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 84998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.98012 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84998 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00011434768 51243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98012 0.0 8.0 0.0 245.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51243 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.165 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434768 CCMSLIB00016340145 88047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980116 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88047 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 82181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980116 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82181 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 87966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980116 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87966 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 88126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980116 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88126 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 82213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980116 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82213 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 82247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980116 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82247 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00013576110 65110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980112 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65110 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 65113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980112 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65113 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00012176429 1726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.980111 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1726 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012176429 1092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980111 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1092 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00005464417 763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980096 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_763 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980096 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_760 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00003136460 24891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980095 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24891 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00016340203 61622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980093 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61622 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00006454115 40632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980091 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40632 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 21639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980084 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21639 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005763011 61858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980075 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61858 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00006454115 50208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98006 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50208 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 37738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.980057 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37738 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006402312 22257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.98005 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22257 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00006402312 55313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.98005 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55313 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00005764095 28715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980048 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28715 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00010112940 10439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980039 8.90504 11.0 0.0020141602 226.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10439 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00010112940 10565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980039 8.90504 11.0 0.0020141602 226.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10565 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00010112940 10414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980039 8.90504 11.0 0.0020141602 226.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10414 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00013576740 56150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.980032 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56150 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00010122199 31125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.980021 0.0 8.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31125 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00016339322 45082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980019 0.0 8.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45082 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00003137402 70020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.980018 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70020 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005464388 515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979987 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_515 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00005464388 24160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979987 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24160 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576369 23897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979982 0.0 9.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23897 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00013576369 23866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979982 0.0 9.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23866 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00012176439 70540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979957 6.0833 8.0 0.0009918213 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70540 1 Caffeic Acid LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 163.04 180.042 1 331-39-5 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ 3 Positive GNPS-LIBRARY 163.04 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O4 QAIPRVGONGVQAS-DUXPYHPUSA-N QAIPRVGONGVQAS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176439 CCMSLIB00016339627 19764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97995 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19764 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 78121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97995 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78121 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 78172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97995 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78172 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 19861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97995 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19861 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 20067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97995 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20067 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 78288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97995 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78288 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00006402312 31356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979944 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31356 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00005763011 79648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979942 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79648 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 42443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979942 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42443 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00006116647 73123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979896 2.67027 16.0 0.0010070801 377.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73123 1 (?)-Riboflavin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 377.146 0.0 1 Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 377.146 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H20N4O6 AUNGANRZJHBGPY-SCRDCRAPSA-N AUNGANRZJHBGPY Organoheterocyclic compounds Pteridines and derivatives Alloxazines and isoalloxazines Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116647 CCMSLIB00006678905 16392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979876 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16392 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 16386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979876 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16386 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00013576378 76267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979873 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76267 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576110 33710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979866 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33710 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 33707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979866 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33707 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576378 38475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979829 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38475 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016340203 16059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979826 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16059 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00006452087 17101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979801 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17101 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00013576248 76452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979798 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76452 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 76453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979798 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76453 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00006454115 22958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979797 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22958 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005464417 63761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979792 0.0 7.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63761 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 63764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979792 0.0 7.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63764 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00006582203 56074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979784 0.0 12.0 0.0 530.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56074 1 His-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H47N3O5 XTVWUFJAQMCVQZ-KZPTXJDASA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582203 CCMSLIB00016340203 67097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979784 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67097 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00006582203 56776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979784 0.0 12.0 0.0 530.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56776 1 His-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H47N3O5 XTVWUFJAQMCVQZ-KZPTXJDASA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582203 CCMSLIB00003137402 67598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979781 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67598 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016341151 69275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979779 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69275 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 86107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979779 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86107 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00006454115 5595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979776 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5595 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576430 22822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979768 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22822 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00010122918 55085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979757 0.0 6.0 0.0 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55085 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00005884997 46949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979749 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46949 1 Methionine - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 150.058 0.0 1 63-68-3 CSCC[C@H](N)C(O)=O InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 1 Positive GNPS-LIBRARY 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884997 CCMSLIB00005884997 46954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979749 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46954 1 Methionine - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 150.058 0.0 1 63-68-3 CSCC[C@H](N)C(O)=O InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 1 Positive GNPS-LIBRARY 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884997 CCMSLIB00010122914 70026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979739 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70026 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 195.065 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 195.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122914 CCMSLIB00006402323 49955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979697 0.0 13.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49955 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402323 CCMSLIB00006402323 80835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979697 0.0 13.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80835 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402323 CCMSLIB00010102259 11166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979693 0.0 6.0 0.0 190.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11166 1 indole-3-propionic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 190.086 189.079 1 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O """InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)""" 3 Positive BERKELEY-LAB 190.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H11NO2 GOLXRNDWAUTYKT-UHFFFAOYSA-N GOLXRNDWAUTYKT Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102259 CCMSLIB00010122197 1559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979688 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1559 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00016339322 64529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979668 0.0 8.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64529 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016339322 21050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979668 0.0 8.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21050 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00005464417 32891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979661 5.6018 6.0 0.0009918213 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32891 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00000479701 72342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979659 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72342 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00006454115 30075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979653 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30075 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016339322 48451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97965 0.0 8.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48451 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016339322 86346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97965 0.0 8.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86346 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00005464219 79364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979636 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79364 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 79366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979636 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79366 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 79375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979636 0.0 7.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79375 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00006437754 73307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979635 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73307 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00005464388 34844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979628 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34844 1 SPERMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 203.223 202.216 1 306-67-2 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 1 Positive GNPS-MSMLS 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464388 CCMSLIB00013576297 5220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.979625 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5220 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576297 CCMSLIB00006454115 24396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979619 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24396 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016339621 68822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979616 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68822 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 28884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979616 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28884 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 68550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979616 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68550 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 68087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979616 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68087 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 30428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979616 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30428 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 28899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979616 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28899 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 29721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979616 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29721 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 68281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979616 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68281 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 68095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979616 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68095 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 29222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979616 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29222 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00013576351 55302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979611 0.0 15.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55302 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00006454115 44667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97959 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44667 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006681951 44790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97958 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44790 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA036476 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681951 CCMSLIB00006681951 44793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97958 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44793 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA036476 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681951 CCMSLIB00003136460 82513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979578 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82513 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00003136460 49835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979577 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49835 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00013576714 50139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979573 0.0 16.0 0.0 967.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50139 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576714 CCMSLIB00006117314 81262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979572 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81262 1 Guanosine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 284.099 0.0 1 c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 284.099 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117314 CCMSLIB00013576734 71884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979565 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71884 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979565 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71615 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979565 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71518 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979565 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71453 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979565 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71775 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 71447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979565 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71447 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576357 9724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979564 0.0 13.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9724 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00016340203 337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979563 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_337 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00000221715 8521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979557 5.66367 7.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8521 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00013053924 42911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979553 0.0 6.0 0.0 269.088 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42911 1 Isoprinosine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 269.088 268.081 1 O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 269.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N UGQMRVRMYYASKQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013053924 CCMSLIB00006402312 26318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979542 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26318 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00003137138 33972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979541 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33972 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00006454115 49158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979536 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49158 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005766805 497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979535 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_497 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00010125778 64498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979512 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64498 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00012869685 59100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979511 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59100 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00006402312 22781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979508 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22781 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00013576351 74425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979501 0.99197 19.0 0.0009765625 984.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74425 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00003137402 56962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979483 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56962 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016341133 30023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979477 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30023 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 30131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979477 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30131 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341390 75761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979468 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75761 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 31701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979468 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31701 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00006454115 18557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979464 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18557 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00012728788 83651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979458 0.0 11.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83651 1 """2,4,6-Tri-tert-butylphenol""" ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O PFEFOYRSMXVNEL-UHFFFAOYSA-N 1 Positive ECRFS_DB 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728788 CCMSLIB00010122956 74755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979458 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74755 1 Bisabolol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122956 CCMSLIB00000479701 70152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979455 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70152 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00005766958 4324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97945 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4324 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006454115 11044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979441 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11044 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005464417 175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979433 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_175 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979433 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_178 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00016352277 72679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979431 4.07451 9.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72679 1 Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.166 246.158 1 2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 CC(=O)CC(C)N[C@@H](CCC(O)CN)C(=O)O InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-10(11(16)17)4-3-9(15)6-12/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-6-9(15)3-4-10(12)11(16)17/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O4 FIKPWMYKRVSYDT-GDRRJGKNSA-N FIKPWMYKRVSYDT Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352277 CCMSLIB00013576248 34315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979412 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34315 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 34314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979412 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34314 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00006454115 57041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979411 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57041 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016339522 61567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979405 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61567 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 61607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979405 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61607 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 61738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979405 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61738 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00010122199 24530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979401 5.32976 8.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24530 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00006402312 53334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979394 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53334 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00013576307 3506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979389 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3506 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00003136460 51327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979385 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51327 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00000479701 19414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979361 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19414 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576306 42358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979354 6.00904 7.0 0.0009918213 165.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42358 1 p-Coumaric acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 165.055 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576306 CCMSLIB00005464417 23891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979325 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23891 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005763011 66211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979321 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66211 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576229 4976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979297 3.29544 20.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4976 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00003136460 1560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979296 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1560 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00003139932 66359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979296 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66359 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 26108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979296 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26108 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00012869679 21747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979293 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21747 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00012869679 73139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979293 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73139 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00006454115 43897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97929 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43897 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00011435606 64423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979279 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64423 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 20982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979279 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20982 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 64387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979279 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64387 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 20946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979279 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20946 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 64370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979279 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64370 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 20957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979279 0.0 7.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20957 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00013576740 52470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979266 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52470 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00016340203 64435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979262 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64435 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00003137402 68107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979256 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68107 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006454115 80752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979237 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80752 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137402 25063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979233 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25063 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016340307 69083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97921 3.0978 8.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69083 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 85989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97921 3.0978 8.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85989 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00003136549 62236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979194 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62236 1 Spectral Match to Dimethyl sebacate from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 231.159 230.152 1 106796 COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N ALOUNLDAKADEEB Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136549 CCMSLIB00003137402 62839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979182 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62839 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016339522 46727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979181 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46727 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 46679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979181 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46679 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 46886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979181 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46886 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00013576378 29114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979169 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29114 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016339522 81719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979165 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81719 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 81793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979165 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81793 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016340307 3129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979159 3.0978 8.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3129 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 43993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979159 3.0978 8.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43993 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00006454115 24479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979122 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24479 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016339571 46627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979102 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46627 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00003137444 48620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979102 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48620 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00016339571 38155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979102 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38155 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00013576671 50995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979082 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50995 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00003136460 68566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97908 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68566 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00016340220 39765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979057 0.0 7.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39765 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 7725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979057 0.0 7.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7725 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00013576461 86720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979048 4.31967 14.0 0.0019836426 459.214 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86720 1 Advantame (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576461 CCMSLIB00013576351 28935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979045 0.0 15.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28935 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00003137247 55923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979033 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55923 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576491 76449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.979027 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76449 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00005766805 54714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.979024 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54714 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005764095 22431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.979024 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22431 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00006402312 55734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.979018 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55734 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00013576718 63063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.979005 1.69775 15.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63063 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00010105397 4824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.979001 2.51555 9.0 0.0010070801 400.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4824 1 palmitoyl carnitine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M 400.342 0.0 1 CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C """InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1""" 3 Positive BERKELEY-LAB 400.342 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze XOMRRQXKHMYMOC-UHFFFAOYSA-O XOMRRQXKHMYMOC Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010105397 CCMSLIB00006454115 48981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978995 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48981 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003136549 82003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978982 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82003 1 Spectral Match to Dimethyl sebacate from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 231.159 230.152 1 106796 COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N ALOUNLDAKADEEB Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136549 CCMSLIB00006402312 1458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978959 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1458 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00003137138 73444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978952 0.0 7.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73444 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00010122197 11582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978902 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11582 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00006454115 43273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978895 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43273 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005764095 77535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978893 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77535 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00003136460 50146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978878 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50146 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00013576154 73891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978877 3.2889 7.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73891 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00006402312 14924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978877 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14924 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016340203 74207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97887 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74207 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00013576229 65102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978869 1.69765 20.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65102 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010102896 8731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978868 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8731 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00016339506 13200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978867 4.32681 8.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13200 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 61433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978867 4.32681 8.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61433 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 61288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978867 4.32681 8.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61288 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 13411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978867 4.32681 8.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13411 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00006402312 84900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978858 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84900 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00011435606 68972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978849 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68972 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 6127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978849 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6127 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 68979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978849 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68979 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 68998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978849 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68998 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00013576378 46247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978845 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46247 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00003139757 65809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978839 0.0 9.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65809 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Wolfender Data deposited by pmallard M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139757 CCMSLIB00006402312 66552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978835 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66552 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00013576110 76255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978827 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76255 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 76259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978827 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76259 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00000479701 2284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97882 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2284 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016339571 61454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978817 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61454 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 13438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978817 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13438 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00003137402 19971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19971 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 20060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20060 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 19703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19703 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 19562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19562 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 20146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20146 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 19710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19710 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 19853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19853 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 19504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19504 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 19609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19609 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 19486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19486 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 19496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19496 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 19763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19763 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 19950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19950 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 19847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19847 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 20027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20027 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 19833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19833 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003137402 19921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978799 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19921 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005766805 63619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978798 3.33134 10.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63619 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 63611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978798 3.33134 10.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63611 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013576229 44695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978793 1.69765 20.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44695 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576351 49833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978791 0.0 17.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49833 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576125 66826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978788 2.19306 14.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66826 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00003136460 56655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978788 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56655 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00013576705 50 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978781 0.0 7.0 0.0 170.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576705 CCMSLIB00006437754 20039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978776 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20039 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00013576589 56645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978775 1.69765 20.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56645 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576589 CCMSLIB00016339627 52099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978773 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52099 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 74306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978773 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74306 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 73982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978773 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73982 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 52162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978773 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52162 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 74086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978773 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74086 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 52290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978773 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52290 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339522 64508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978747 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64508 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 64417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978747 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64417 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 64433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978747 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64433 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00006402312 83516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97874 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83516 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00006402312 80147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978739 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80147 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00013576671 55276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978737 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55276 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00006454115 61714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978725 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61714 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 40819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978725 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40819 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006402312 38057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978721 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38057 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00010124046 57562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978719 0.0 8.0 0.0 209.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57562 1 L-kynurenine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 209.092 0.0 1 Nc1ccccc1C(=O)CC(N)C(=O)O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-UHFFFAOYSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124046 CCMSLIB00016339571 64464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978713 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64464 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 21007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978713 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21007 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00013639143 38957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97871 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38957 1 Syringaldehyde ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 183.065 182.17 1 134-96-3 O=CC1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 1 Positive WINE-DB-ORBITRAP 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639143 CCMSLIB00013576718 40775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978707 0.0 16.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40775 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00013576395 55551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978692 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55551 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00016340307 2181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978692 3.0978 8.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2181 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 58333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978692 3.0978 8.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58333 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016339627 13480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978676 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13480 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 13493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978676 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13493 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 1242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978676 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1242 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 1297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978676 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1297 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 1265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978676 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1265 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00010122197 10706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97865 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10706 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00006402312 40481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978642 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40481 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00006454147 16206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978616 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16206 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454147 CCMSLIB00006454115 11648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978613 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11648 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00012176429 23833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978574 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23833 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576351 23658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978568 0.99197 13.0 0.0009765625 984.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23658 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016339522 59684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978564 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59684 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 59734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978564 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59734 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016340203 6560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97856 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6560 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00006454115 4292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978545 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4292 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016341402 1281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978543 2.01647 10.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1281 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00016341402 13427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978543 2.01647 10.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13427 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00013576740 40778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978541 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40778 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00003140100 88163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97854 4.56759 9.0 0.0009918213 217.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_88163 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00005463721 67263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978523 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67263 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00013576307 55432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978521 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55432 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 55388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978521 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55388 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 55571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978521 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55571 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 55439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978521 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55439 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 44820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978521 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44820 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013576307 44871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978521 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44871 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00006402312 68088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978488 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68088 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016339571 80857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978486 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80857 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 17906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978486 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17906 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339522 74131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978477 4.30104 7.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74131 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 74186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978477 4.30104 7.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74186 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 74316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978477 4.30104 7.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74316 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00012345748 23426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978456 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23426 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 23422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978456 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23422 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 23411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978456 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23411 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 23413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978456 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23413 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 23419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978456 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23419 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 23417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978456 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23417 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00016339522 46564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97845 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46564 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 46529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97845 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46529 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 46684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97845 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46684 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00010125778 70597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978439 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70597 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00000221715 64481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978427 5.66367 7.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64481 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00016339621 76239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978408 3.9003 9.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76239 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 75540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978408 3.9003 9.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75540 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 75810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978408 3.9003 9.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75810 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 75009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978408 3.9003 9.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75009 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 75020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978408 3.9003 9.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75020 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 75728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978408 3.9003 9.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75728 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 75547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978408 3.9003 9.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75547 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 75990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978408 3.9003 9.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75990 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 75332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978408 3.9003 9.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75332 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00013576740 20490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978399 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20490 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00006454115 55820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978398 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55820 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006681951 49991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978378 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49991 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA036476 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681951 CCMSLIB00006681951 49988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978378 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49988 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA036476 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681951 CCMSLIB00011435606 13431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978377 2.47818 6.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13431 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 1269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978377 2.47818 6.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1269 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 1251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978377 2.47818 6.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1251 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 1258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978377 2.47818 6.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1258 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00003137444 20349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978376 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20349 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00013576481 87758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978355 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87758 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00016339627 87946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978351 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87946 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 87891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978351 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87891 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 67022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978351 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67022 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 67066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978351 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67066 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 67151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978351 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67151 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 87863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978351 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87863 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339522 17974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978328 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17974 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 17758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978328 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17758 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 17815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978328 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17815 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00006454115 57723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978325 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57723 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00000221715 37185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9783 5.66367 7.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37185 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00016339571 10814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978259 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10814 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 72790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978259 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72790 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00006402312 4021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978248 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4021 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00006454115 15697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978235 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_15697 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016339705 66644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978231 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66644 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 87774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978231 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87774 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 87909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978231 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87909 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 67092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978231 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67092 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00013576591 3419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978201 1.55448 21.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3419 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00016340203 37107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978195 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37107 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00006402312 40519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978188 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40519 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00013576154 68552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978182 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68552 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00010122675 40306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97816 0.0 6.0 0.0 153.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40306 1 vanillin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 153.055 0.0 1 COc1cc(C=O)ccc1O """InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3""" 3 Positive BERKELEY-LAB 153.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H8O3 MWOOGOJBHIARFG-UHFFFAOYSA-N MWOOGOJBHIARFG Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122675 CCMSLIB00010122675 40316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97816 0.0 6.0 0.0 153.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40316 1 vanillin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 153.055 0.0 1 COc1cc(C=O)ccc1O """InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3""" 3 Positive BERKELEY-LAB 153.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H8O3 MWOOGOJBHIARFG-UHFFFAOYSA-N MWOOGOJBHIARFG Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122675 CCMSLIB00010122675 40315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97816 0.0 6.0 0.0 153.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40315 1 vanillin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 153.055 0.0 1 COc1cc(C=O)ccc1O """InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3""" 3 Positive BERKELEY-LAB 153.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H8O3 MWOOGOJBHIARFG-UHFFFAOYSA-N MWOOGOJBHIARFG Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122675 CCMSLIB00010122675 40310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97816 0.0 6.0 0.0 153.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40310 1 vanillin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 153.055 0.0 1 COc1cc(C=O)ccc1O """InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3""" 3 Positive BERKELEY-LAB 153.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H8O3 MWOOGOJBHIARFG-UHFFFAOYSA-N MWOOGOJBHIARFG Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122675 CCMSLIB00006681951 70463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978152 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70463 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA036476 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681951 CCMSLIB00006681951 70460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978152 6.71127 6.0 0.0010070801 150.059 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70460 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA036476 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681951 CCMSLIB00006454115 21461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978145 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21461 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003140100 50575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97814 0.0 9.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50575 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00010115721 32457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978136 0.0 12.0 0.0 349.227 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32457 1 N-(2-indol-3-ylethyl)-2-[4-(2-methylpropyl)phenyl]propanamide CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 349.227 0.0 1 CC(C)Cc1ccc(C(C)C(O)=NCCc2c[nH]c3ccccc23)cc1 """InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26)""" 3 Positive BERKELEY-LAB 349.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H28N2O RQALFBAYWUEKQO-UHFFFAOYSA-N RQALFBAYWUEKQO Lipids and lipid-like molecules Prenol lipids Monoterpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010115721 CCMSLIB00010115721 1159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.978136 0.0 12.0 0.0 349.227 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_1159 1 N-(2-indol-3-ylethyl)-2-[4-(2-methylpropyl)phenyl]propanamide CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 349.227 0.0 1 CC(C)Cc1ccc(C(C)C(O)=NCCc2c[nH]c3ccccc23)cc1 """InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26)""" 3 Positive BERKELEY-LAB 349.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H28N2O RQALFBAYWUEKQO-UHFFFAOYSA-N RQALFBAYWUEKQO Lipids and lipid-like molecules Prenol lipids Monoterpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010115721 CCMSLIB00010125778 86639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978134 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86639 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00003136549 4954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978121 4.29065 9.0 0.0009918213 231.158 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4954 1 Spectral Match to Dimethyl sebacate from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 231.159 230.152 1 106796 COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N ALOUNLDAKADEEB Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136549 CCMSLIB00003137402 43560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978101 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43560 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006454115 11093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9781 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11093 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137402 1711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978099 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1711 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576378 36311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978091 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36311 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016339627 19804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978085 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19804 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 19874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978085 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19874 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 19830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978085 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19830 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 32085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978085 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32085 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 32111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978085 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32111 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013576346 71375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97807 3.22246 13.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71375 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00010102896 44200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978068 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44200 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00016340203 19962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.978063 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19962 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00016340318 58686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978062 3.16487 9.0 0.0010070801 318.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58686 1 Candidate Phenylalanine-C10:1 (delta mass:152.1199) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 318.206 318.206 0 CCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C19H27NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-14,17H,2-7,15H2,1H3,(H,20,21)(H,22,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 318.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H27NO3 ZJIZSRTYCWHXRN-UHFFFAOYSA-N ZJIZSRTYCWHXRN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340318 CCMSLIB00012314397 382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.978062 0.0 12.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_382 1 Neotame ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 379.223 378.215 1 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 HLIAVLHNDJUHFG-HOTGVXAUSA-N 1 Positive MSNLIB-POSITIVE 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012314397 CCMSLIB00016340203 53672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978036 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53672 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00003139954 32460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.978031 0.0 6.0 0.0 158.093 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32460 1 Spectral Match to L-Arginine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-NH3 158.093 0.0 1 74793 3 Positive GNPS-NIST14-MATCHES 158.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139954 CCMSLIB00013576115 55287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.978024 0.0 7.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55287 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576115 CCMSLIB00006402323 31852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.978014 3.41175 13.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31852 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402323 CCMSLIB00016339627 46521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977999 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46521 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977999 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46631 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977999 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46872 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977999 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30692 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977999 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30831 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977999 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30630 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013639143 36181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97799 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36181 1 Syringaldehyde ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 183.065 182.17 1 134-96-3 O=CC1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 1 Positive WINE-DB-ORBITRAP 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639143 CCMSLIB00013576671 32077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977983 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32077 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576714 71376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977979 1.07252 16.0 0.0010375977 967.439 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71376 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576714 CCMSLIB00013576125 28924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977936 4.31967 13.0 0.0019836426 459.214 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28924 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00006454115 61011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977923 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61011 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 62216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977923 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62216 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00000221715 77365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977912 5.66367 7.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77365 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00003137402 33319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977912 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33319 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016341151 66441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977904 2.28506 7.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66441 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00000841911 84556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977897 0.0 21.0 0.0 559.26 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84556 1 MassbankEU:SM859301 Atorvastatin|(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 559.26 0.0 1 134523-00-5 CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1 1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 3 Positive MASSBANKEU 559.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H35FN2O5 XUKUURHRXDUEBC-KAYWLYCHSA-N XUKUURHRXDUEBC Organoheterocyclic compounds Pyrroles Substituted pyrroles mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841911 CCMSLIB00013021659 70150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977897 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70150 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00013576189 20555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977897 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20555 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576430 64307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977894 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64307 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00006454115 58591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97789 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58591 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00010122585 20106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977889 5.60177 6.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20106 1 Isoferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1ccc(C=CC(=O)O)cc1O """InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 QURCVMIEKCOAJU-UHFFFAOYSA-N QURCVMIEKCOAJU Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122585 CCMSLIB00012345748 63487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977878 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63487 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 63493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977878 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63493 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 63491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977878 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63491 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 63485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977878 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63485 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 63501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977878 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63501 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 63505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977878 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63505 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00016340307 6556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977877 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6556 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 46201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977877 3.0978 9.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46201 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016339571 81533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97787 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81533 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 21474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97787 0.0 7.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21474 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00006454115 14648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977861 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14648 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00010102960 49333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977858 4.43482 11.0 0.0010070801 227.084 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49333 1 biotin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 227.085 0.0 1 O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 """InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1""" 3 Positive BERKELEY-LAB 227.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102960 CCMSLIB00003136460 71381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977855 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71381 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00013576110 39636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977852 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39636 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 39638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977852 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39638 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00005760859 5559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977847 4.25506 7.0 0.0009918213 233.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5559 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00005766958 20208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977829 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20208 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006454115 50895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977826 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50895 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003137743 57039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977822 4.04668 10.0 0.0009918213 245.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57039 1 Spectral Match to Biotin from NIST14 ESI qTof Isolated Data from Nediljko Budisa Data deposited by daniel M+H 245.095 244.088 1 58855 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137743 CCMSLIB00005464219 26859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977803 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26859 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00005464219 26868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977803 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26868 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00013576740 33722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977803 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33722 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00005464219 26853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977803 0.0 6.0 0.0 168.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26853 1 3-METHOXYTYRAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 168.102 167.095 1 1477-68-5 COC1=C(O)C=CC(CCN)=C1 """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" 1 Positive GNPS-MSMLS 168.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464219 CCMSLIB00006681951 64482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977801 0.0 6.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64482 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA036476 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681951 CCMSLIB00006681951 64479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977801 0.0 6.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64479 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA036476 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681951 CCMSLIB00006377875 43755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977788 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43755 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377875 CCMSLIB00006402312 2493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977786 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2493 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00006454115 85592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977784 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85592 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006402312 44579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977771 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44579 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00006454115 69896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977761 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69896 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576110 51910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97776 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51910 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 51917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97776 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51917 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00016340168 66566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977755 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66566 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 87720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977755 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87720 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 66508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977755 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66508 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 87729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977755 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87729 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 66551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977755 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66551 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00003137402 27268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977752 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27268 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012176429 34697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977745 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34697 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006454115 65210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977744 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65210 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 4353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977744 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4353 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005764095 3561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977708 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3561 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576351 43756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9777 1.05397 15.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43756 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00010102896 78850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977697 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78850 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00011906145 44529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977681 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44529 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00005766805 19508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977643 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19508 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00012176429 81339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977639 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81339 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576378 39649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977617 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39649 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010116047 70445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977616 3.2889 8.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70445 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00016340203 58283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97761 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58283 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00013576378 51936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977608 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51936 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576248 42349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977605 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42349 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 42352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977605 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42352 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00006402312 55719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977592 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55719 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00006454115 12367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977591 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12367 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 54931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977573 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54931 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00010122199 72797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977561 0.0 8.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72797 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00013576753 48868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977521 0.0 12.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48868 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576753 CCMSLIB00005464417 65860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977512 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65860 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 40495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977511 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40495 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 40493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977511 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40493 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00016340307 20963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977494 3.0978 8.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20963 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 64393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977494 3.0978 8.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64393 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00013576110 63053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977477 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63053 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 63057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977477 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63057 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576351 3426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977476 0.99197 14.0 0.0009765625 984.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3426 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016339627 1296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977475 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1296 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 13479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977475 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13479 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 1264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977475 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1264 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 1241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977475 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1241 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 13492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977475 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13492 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00010122199 67938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977455 0.0 8.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67938 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00011434818 51220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977451 0.0 7.0 0.0 259.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51220 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 51216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977451 0.0 7.0 0.0 259.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51216 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00016340981 21138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977451 2.52841 14.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21138 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 61595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977451 2.52841 14.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61595 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00011434818 51232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977451 0.0 7.0 0.0 259.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51232 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00006437754 61670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977434 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61670 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00000578853 69119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977428 0.0 9.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69119 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576734 50144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977424 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50144 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00003137247 50994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977418 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50994 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00011435606 61414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977412 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61414 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 13316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977412 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13316 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 61375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977412 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61375 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 13326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977412 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13326 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 61367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977412 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61367 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 13381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977412 2.47818 7.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13381 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00003139932 47014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977389 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47014 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 29209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977389 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29209 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00005726756 79736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977358 0.0 6.0 0.0 154.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79736 1 Massbank: Gabapentin-lactam|2-azaspiro[4.5]decan-3-one ESI Hybrid FT Isolated Massbank Massbank M+H 154.123 0.0 1 64744-50-9 O=C1CC2(CN1)CCCCC2 1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) 3 Positive MASSBANK 154.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H15NO JAWPQJDOQPSNIQ-UHFFFAOYSA-N JAWPQJDOQPSNIQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726756 CCMSLIB00013576388 41601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977355 0.0 12.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41601 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00000479701 38791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977348 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38791 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341359 84434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977338 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84434 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 2792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977338 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2792 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00013576388 36633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977335 2.41882 13.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36633 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00013576671 32076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977325 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32076 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00016339730 9039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977322 3.69948 8.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9039 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 8517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977322 3.69948 8.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8517 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 30445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977322 3.69948 8.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30445 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 30720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977322 3.69948 8.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30720 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00013576106 4971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977318 0.0 6.0 0.0 196.06 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4971 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576106 CCMSLIB00016339627 38182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977315 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38182 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 38073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977315 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38073 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 38018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977315 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38018 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977315 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46405 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977315 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46491 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977315 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46673 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00010117503 36354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977301 0.0 6.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36354 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00010117503 36360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977301 0.0 6.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36360 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00003137402 72459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977296 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72459 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005726756 11249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977292 0.0 6.0 0.0 154.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11249 1 Massbank: Gabapentin-lactam|2-azaspiro[4.5]decan-3-one ESI Hybrid FT Isolated Massbank Massbank M+H 154.123 0.0 1 64744-50-9 O=C1CC2(CN1)CCCCC2 1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) 3 Positive MASSBANK 154.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H15NO JAWPQJDOQPSNIQ-UHFFFAOYSA-N JAWPQJDOQPSNIQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726756 CCMSLIB00016339627 39040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977273 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39040 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 27648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977273 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27648 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 27698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977273 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27698 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 27787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977273 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27787 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 39124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977273 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39124 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 39064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977273 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39064 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013576591 55292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977261 1.55448 22.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55292 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576740 51036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977259 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51036 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00016340203 34846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977252 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34846 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00013639143 35709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977244 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35709 1 Syringaldehyde ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 183.065 182.17 1 134-96-3 O=CC1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 1 Positive WINE-DB-ORBITRAP 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639143 CCMSLIB00016339627 21372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977243 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21372 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 81494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977243 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81494 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 21504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977243 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21504 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 81464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977243 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81464 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 21419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977243 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21419 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 81551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977243 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81551 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00006454115 3018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977233 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3018 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00000578853 24378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977208 0.0 9.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24378 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576110 51318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977204 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51318 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 51312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977204 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51312 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576495 15957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977192 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15957 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576495 CCMSLIB00013576248 54554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977181 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54554 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 54555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977181 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54555 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576378 5508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977173 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5508 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013053924 3083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977162 0.0 6.0 0.0 269.088 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3083 1 Isoprinosine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 269.088 268.081 1 O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 269.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N UGQMRVRMYYASKQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013053924 CCMSLIB00005763011 26901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977153 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26901 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 57466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977153 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57466 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576307 43818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977126 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43818 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00016340220 51261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977118 0.0 7.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51261 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 79401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977118 0.0 7.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79401 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00005732759 51104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977108 0.0 7.0 0.0 194.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51104 1 Massbank:EQ361303 3,4-Methylenedioxy-N-methylamphetamine (MDMA)|N-Methyl-3,4-methylenedioxyamphetamine|1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine ESI Hybrid FT Isolated Massbank Massbank M+H 194.118 0.0 1 42542-10-9 CC(CC1=CC2=C(C=C1)OCO2)NC 1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 3 Positive MASSBANK 194.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H15NO2 SHXWCVYOXRDMCX-UHFFFAOYSA-N SHXWCVYOXRDMCX Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732759 CCMSLIB00006679138 42356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977102 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42356 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037200 M+H 220.118 0.0 1 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679138 CCMSLIB00016340220 80309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977097 0.0 8.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80309 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 18900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977097 0.0 8.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18900 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340168 53344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977084 0.0 9.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53344 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 86796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977084 0.0 9.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86796 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 53276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977084 0.0 9.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53276 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 53331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977084 0.0 9.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53331 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 86788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977084 0.0 9.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86788 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00013583087 19817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977073 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19817 1 CITRULLINE ESI Orbitrap Commercial Aron David Hattan M+Na 198.085 175.096 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 1 Positive GNPS-LIBRARY 198.085 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583087 CCMSLIB00012176429 52268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977072 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52268 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012176429 77084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.977072 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77084 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013639056 32870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977071 0.0 7.0 0.0 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32870 1 Sinapic_acid ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 225.075 224.21 1 530-59-6 O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) 1 Positive WINE-DB-ORBITRAP 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639056 CCMSLIB00013639056 32898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977071 0.0 7.0 0.0 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32898 1 Sinapic_acid ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 225.075 224.21 1 530-59-6 O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) 1 Positive WINE-DB-ORBITRAP 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639056 CCMSLIB00013576671 84764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977068 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84764 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00000578853 188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977061 3.87076 9.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_188 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576229 13236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.977057 3.29544 20.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13236 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576368 12318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977044 5.60028 6.0 0.0009918213 177.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12318 1 Serotonin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 177.102 176.095 1 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 177.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N QZAYGJVTTNCVMB Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576368 CCMSLIB00016341151 38225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977031 2.28506 8.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38225 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 27705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.977031 2.28506 8.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27705 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00012345748 61465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977028 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61465 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 61431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977028 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61431 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 61461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977028 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61461 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 61429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977028 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61429 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 61436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977028 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61436 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 61438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977028 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61438 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00010102896 73697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.977027 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73697 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00003136460 65123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.977006 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65123 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00013576125 44205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976989 0.0 17.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44205 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013576189 37847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976985 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37847 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576378 38366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976977 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38366 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00005766805 56122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976975 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56122 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016339522 30394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976971 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30394 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 30437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976971 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30437 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 30563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976971 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30563 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00000579838 71335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976967 1.74617 20.0 0.0009765625 559.261 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71335 1 Atorvastatin LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 559.26 0.0 1 54810 CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1 """InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1""" 1 Positive CASMI 559.26 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H35FN2O5 XUKUURHRXDUEBC-KAYWLYCHSA-N XUKUURHRXDUEBC Organoheterocyclic compounds Pyrroles Substituted pyrroles mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579838 CCMSLIB00016340307 19828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976965 3.0978 8.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19828 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00003740025 10521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976965 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10521 1 Arginine LC-ESI Orbitrap Commercial Tie-Jun Ling Jing-Jing Wang M+H 175.119 0.0 1 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive GNPS-LIBRARY 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003740025 CCMSLIB00006437754 57133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976963 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57133 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00003137028 87810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976962 0.0 9.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87810 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00010117503 54575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976959 3.61024 8.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54575 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00013576388 63871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976958 2.41882 12.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63871 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00005463899 71444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97695 0.0 6.0 0.0 165.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71444 1 4-COUMARATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 165.055 164.047 1 501-98-4 637542.0 OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ 1 Positive GNPS-MSMLS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463899 CCMSLIB00012869685 65264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976949 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65264 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00005764095 83661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976943 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83661 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576430 37304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976943 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37304 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00010102896 40268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976927 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40268 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00010102896 49832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976919 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49832 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00016341390 84443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976911 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84443 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 2809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976911 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2809 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00013576125 65920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97691 2.19306 13.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65920 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00012345748 56227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976897 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56227 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 53910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976897 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53910 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00013576351 66839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976894 0.0 15.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66839 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00006402312 86918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976891 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86918 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00006454115 58912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976888 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58912 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 60594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976875 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60594 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013021659 35286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97687 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35286 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00006454115 37523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976861 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37523 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013021659 64617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976854 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64617 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00013576110 38949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976833 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38949 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 38942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976833 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38942 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013021659 36855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976831 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36855 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00006452087 81069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976817 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81069 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00005884103 76072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976813 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76072 1 L-ARGININE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 175.119 0.0 1 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 1 Positive GNPS-LIBRARY 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884103 CCMSLIB00006454115 79174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97681 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79174 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576307 13422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976808 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13422 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00006437754 17606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976792 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17606 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00013640869 57896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976778 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57896 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 57507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976778 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57507 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 57754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976778 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57754 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 57499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976778 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57499 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 57743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976778 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57743 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 57452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976778 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57452 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 57708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976778 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57708 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 57797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976778 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57797 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 57568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976778 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57568 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00006454115 78823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976756 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78823 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576718 20488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976754 1.69775 15.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20488 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00005464417 72683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976737 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72683 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00005464417 72680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976737 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72680 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00010103137 5717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.976732 0.0 7.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5717 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010122665 48695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976725 5.41786 9.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48695 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00013576847 22688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976713 0.0 9.0 0.0 214.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22688 1 gluconic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 214.092 196.058 1 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 214.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O7 RGHNJXZEOKUKBD-SQOUGZDYSA-N RGHNJXZEOKUKBD Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576847 CCMSLIB00006454115 35145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976697 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35145 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016341359 45255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976692 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45255 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 33398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976692 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33398 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016339627 61726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976675 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61726 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 61529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976675 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61529 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 21107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976675 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21107 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 21051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976675 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21051 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 21219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976675 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21219 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 61430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976675 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61430 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016341359 79567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976649 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79567 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 51634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976649 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51634 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00012869679 55624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976637 0.0 9.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55624 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00013021659 5355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976635 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5355 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00000479701 79829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976632 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79829 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00000479701 79828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976629 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79828 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576740 71382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976628 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71382 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00016341386 20940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976579 0.0 8.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20940 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 64361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976579 0.0 8.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64361 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016339627 8967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976574 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8967 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976574 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30685 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 8873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976574 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8873 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976574 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30794 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976574 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30635 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 9165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976574 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9165 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00000569107 39416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976557 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39416 1 MoNA:936691 DBP LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 279.159 0.0 1 CCCCOC(=O)c1ccccc1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 MONA 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569107 CCMSLIB00005734023 39415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976557 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39415 1 Massbank:EQ367003 Di-n-butyl phthalate|Dibutyl phthalate|dibutyl benzene-1,2-dicarboxylate ESI Hybrid FT Isolated Massbank Massbank M+H 279.159 0.0 1 84-74-2 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC 1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive MASSBANK 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005734023 CCMSLIB00010102896 44337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976547 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44337 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00005463721 65525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976532 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65525 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00006402312 69968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976532 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69968 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00013576369 73101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97653 0.0 8.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73101 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00013576369 73099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97653 0.0 8.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73099 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00006402312 28193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976521 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28193 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00006454115 76789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97652 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76789 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016339627 3134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976502 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3134 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 44003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976502 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44003 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 43939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976502 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43939 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 44151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976502 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44151 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 3099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976502 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3099 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 3216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976502 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3216 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016340203 3001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976483 3.47017 8.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3001 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00013576740 70561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976462 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70561 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00013576110 20468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976458 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20468 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 20475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976458 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20475 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00010120445 28748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976441 2.57378 7.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28748 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00006118681 48692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976435 0.0 13.0 0.0 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48692 1 (-)-Cinchonidine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 295.181 0.0 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cccc4)O InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 295.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-KODHJQJWSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118681 CCMSLIB00012314397 37200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976434 0.0 12.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37200 1 Neotame ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 379.223 378.215 1 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 HLIAVLHNDJUHFG-HOTGVXAUSA-N 1 Positive MSNLIB-POSITIVE 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012314397 CCMSLIB00012176429 62624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976432 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62624 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016341386 52907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976425 0.0 11.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52907 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 59434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976425 0.0 11.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59434 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00006454115 81199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976383 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81199 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576281 44217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976383 0.0 11.0 0.0 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44217 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00016350458 213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976375 12.62238 6.0 0.0030059814 238.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_213 1 n-methyl taurine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.147 237.14 1 2-Heptanone_Amine_batch2_P2_E2.mzML:scan:680 CCCCCC(C)N(C)CCS(=O)(=O)O InChI=1S/C10H23NO3S/c1-4-5-6-7-10(2)11(3)8-9-15(12,13)14/h10H,4-9H2,1-3H3,(H,12,13,14) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.147 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23NO3S AHVJZPUGMKKVHU-UHFFFAOYSA-N AHVJZPUGMKKVHU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350458 CCMSLIB00016350458 64480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976375 12.62238 6.0 0.0030059814 238.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64480 1 n-methyl taurine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.147 237.14 1 2-Heptanone_Amine_batch2_P2_E2.mzML:scan:680 CCCCCC(C)N(C)CCS(=O)(=O)O InChI=1S/C10H23NO3S/c1-4-5-6-7-10(2)11(3)8-9-15(12,13)14/h10H,4-9H2,1-3H3,(H,12,13,14) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.147 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23NO3S AHVJZPUGMKKVHU-UHFFFAOYSA-N AHVJZPUGMKKVHU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350458 CCMSLIB00016350458 64527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976375 12.62238 6.0 0.0030059814 238.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64527 1 n-methyl taurine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.147 237.14 1 2-Heptanone_Amine_batch2_P2_E2.mzML:scan:680 CCCCCC(C)N(C)CCS(=O)(=O)O InChI=1S/C10H23NO3S/c1-4-5-6-7-10(2)11(3)8-9-15(12,13)14/h10H,4-9H2,1-3H3,(H,12,13,14) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.147 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23NO3S AHVJZPUGMKKVHU-UHFFFAOYSA-N AHVJZPUGMKKVHU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350458 CCMSLIB00016350458 253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976375 12.62238 6.0 0.0030059814 238.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_253 1 n-methyl taurine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.147 237.14 1 2-Heptanone_Amine_batch2_P2_E2.mzML:scan:680 CCCCCC(C)N(C)CCS(=O)(=O)O InChI=1S/C10H23NO3S/c1-4-5-6-7-10(2)11(3)8-9-15(12,13)14/h10H,4-9H2,1-3H3,(H,12,13,14) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.147 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23NO3S AHVJZPUGMKKVHU-UHFFFAOYSA-N AHVJZPUGMKKVHU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350458 CCMSLIB00006454115 74754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976358 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74754 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005766805 70968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976358 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70968 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016340145 79494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976339 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79494 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 79382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976339 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79382 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 51231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976339 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51231 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 51060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976339 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51060 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 51421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976339 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51421 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 79280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976339 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79280 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00003137247 29791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976337 63.27102 6.0 0.017974854 284.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29791 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00016340981 66962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976336 2.52841 13.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66962 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 87906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976336 2.52841 13.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87906 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 67088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976336 2.52841 13.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67088 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016341390 64257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97633 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64257 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 20878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97633 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20878 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016340470 57034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976322 2.90802 6.0 0.0010070801 346.31 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57034 1 Candidate 2-phenethylamine-C15:0 (delta mass:224.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 346.311 346.311 0 CCCCCCCCCCCCCCC(=O)NCCc1ccccc1 InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(25)24-21-20-22-17-14-13-15-18-22/h13-15,17-18H,2-12,16,19-21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 346.311 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H39NO WPLZCKLJHIHESO-UHFFFAOYSA-N WPLZCKLJHIHESO Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340470 CCMSLIB00006402312 36331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976317 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36331 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016340981 58264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976306 2.52841 11.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58264 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016212351 79884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976306 0.0 6.0 0.0 319.106 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79884 1 4-cyanobenzoic acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [CCS=180.27777099609375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 319.106 318.099 1 CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(C#N)cc1 InChI=1S/C17H13F3N2O/c1-22(16(23)14-6-2-12(10-21)3-7-14)11-13-4-8-15(9-5-13)17(18,19)20/h2-9H,11H2,1H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 319.106 UPDATE-SINGLE-ANNOTATED-GOLD Gold FKAGATZRNCOHJZ-UHFFFAOYSA-N FKAGATZRNCOHJZ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212351 CCMSLIB00016340981 49215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976306 2.52841 11.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49215 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00013576388 65192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976305 2.41882 12.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65192 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00013576248 82504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976305 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82504 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 82503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976305 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82503 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00016339571 87932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976292 0.0 6.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87932 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 67128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976292 0.0 6.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67128 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00013576461 58445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976289 2.19306 13.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58445 1 Advantame (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576461 CCMSLIB00013576378 64431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976286 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64431 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010123815 18221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976268 0.0 6.0 0.0 154.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18221 1 2-Amino-3-hydroxybenzoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 154.05 0.0 1 Nc1c(O)cccc1C(=O)O """InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)""" 3 Positive BERKELEY-LAB 154.05 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H7NO3 WJXSWCUQABXPFS-UHFFFAOYSA-N WJXSWCUQABXPFS Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123815 CCMSLIB00016341390 87827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976261 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87827 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 66954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976261 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66954 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016339506 48413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976222 4.32681 10.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48413 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 86277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976222 4.32681 10.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86277 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 48348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976222 4.32681 10.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48348 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 86158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976222 4.32681 10.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86158 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00013576388 74548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976221 0.0 13.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74548 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00016339522 9175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976217 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9175 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 9005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976217 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9005 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 9042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976217 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9042 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00006402253 11102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976214 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11102 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402253 CCMSLIB00013576787 3415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976205 0.0 6.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3415 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576787 CCMSLIB00005760859 29229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976195 4.25506 6.0 0.0009918213 233.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29229 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00005760859 75561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976195 4.25506 6.0 0.0009918213 233.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75561 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00006377875 54541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976194 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54541 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377875 CCMSLIB00013576281 58449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976184 3.57617 11.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58449 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00012869681 21748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976183 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21748 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869681 CCMSLIB00012869681 73140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976183 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73140 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869681 CCMSLIB00016341359 76018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97618 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76018 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 76046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97618 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76046 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016340981 67456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976167 0.0 13.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67456 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 4590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976167 0.0 13.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4590 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00006452087 81067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976135 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81067 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00016339627 19831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976126 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19831 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 32086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976126 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32086 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 19875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976126 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19875 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 19805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976126 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19805 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 32112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976126 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32112 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00006402312 43380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976111 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43380 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016339522 44064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97611 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44064 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 44032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97611 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44032 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 44162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97611 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44162 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00000841605 56853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976109 0.0 6.0 0.0 179.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56853 1 MassbankEU:SM821404 4-Methoxycinnamic acid|(E)-3-(4-methoxyphenyl)prop-2-enoic acid ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 179.07 0.0 1 830-09-1 COC1=CC=C(\C=C\C(O)=O)C=C1 1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ 3 Positive MASSBANKEU 179.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841605 CCMSLIB00000579922 65147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976109 0.0 6.0 0.0 179.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65147 1 4-Methoxycinnamic acid LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 179.07 0.0 1 11833 COC1=CC=C(\C=C\C(O)=O)C=C1 """InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+""" 1 Positive CASMI 179.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579922 CCMSLIB00013576671 54384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9761 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54384 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576125 65896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976082 0.0 15.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65896 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00005766958 2549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.976081 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2549 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00000221715 41752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97608 5.66367 7.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41752 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00003137138 24772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.976071 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24772 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013576734 55090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976062 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55090 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 55068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976062 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55068 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00005766805 70967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976051 0.0 7.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70967 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013021659 5782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.976044 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5782 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00006452087 44817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.976043 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44817 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00013576671 12273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.976041 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12273 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00011906145 55080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.976006 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55080 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013576351 22643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975986 0.0 16.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22643 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00012176429 5120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.975986 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5120 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006402312 6365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975975 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6365 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00010125778 10785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975975 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10785 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00016341386 52123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975948 0.0 9.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52123 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 74018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975948 0.0 9.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74018 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00013021659 61316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975947 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61316 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00016352277 22287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975944 4.07451 8.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22287 1 Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.166 246.158 1 2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 CC(=O)CC(C)N[C@@H](CCC(O)CN)C(=O)O InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-10(11(16)17)4-3-9(15)6-12/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-6-9(15)3-4-10(12)11(16)17/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O4 FIKPWMYKRVSYDT-GDRRJGKNSA-N FIKPWMYKRVSYDT Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352277 CCMSLIB00013576388 36923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975935 0.0 14.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36923 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00016339705 2466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975928 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2466 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 2585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975928 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2585 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 77094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975928 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77094 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 77439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975928 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77439 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016341133 2905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975897 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2905 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 3132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975897 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3132 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 2841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975897 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2841 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 2768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975897 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2768 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00013036968 62549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975895 0.0 6.0 0.0 218.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62549 1 levocarnitine-propionate ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M]+ 218.139 218.139 1 CCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/p+1/t8-/m1/s1 UFAHZIUFPNSHSL-MRVPVSSYSA-O 1 Positive MSNLIB-POSITIVE 218.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold UFAHZIUFPNSHSL-MRVPVSSYSA-O UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013036968 CCMSLIB00016341390 8726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975891 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8726 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 30560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975891 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30560 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016211548 86159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97589 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86159 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 48191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97589 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48191 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00010117503 13614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975882 3.61024 7.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13614 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00016341133 30 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97588 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97588 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_116 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00003139757 37313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975874 0.0 9.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37313 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Wolfender Data deposited by pmallard M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139757 CCMSLIB00006402312 58624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975869 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58624 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00006402312 72405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975868 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72405 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016341359 20949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975851 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20949 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 61243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975851 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61243 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00004721738 70795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975829 5.92118 6.0 0.0010070801 170.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70795 1 PYRIDOXINE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028157 [M+H]+ 170.081 0.0 1 Cc1ncc(CO)c(CO)c1O InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 3 positive MONA 170.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721738 CCMSLIB00003136337 67611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975825 24.31591 7.0 0.004989624 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67611 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.2 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.2 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136337 CCMSLIB00006454115 820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975814 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_820 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00010103984 4418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975813 3.00304 16.0 0.0009765625 325.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4418 1 Conquinine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 325.191 0.0 1 C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 """InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1""" 3 Positive BERKELEY-LAB 325.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O2 LOUPRKONTZGTKE-UHFFFAOYSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103984 CCMSLIB00010120445 22033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97581 0.0 8.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22033 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010103137 51954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97581 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51954 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 75344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97581 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75344 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00013576351 37859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975806 0.0 17.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37859 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016340168 20688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975801 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20688 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 63929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975801 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63929 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 20698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975801 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20698 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 63850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975801 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63850 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 63947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975801 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63947 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00011906145 48065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975772 5.08457 6.0 0.0009918213 195.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48065 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00011906145 48067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975772 5.08457 6.0 0.0009918213 195.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48067 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00016339701 76354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975765 3.58739 10.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76354 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 24682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975765 3.58739 10.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24682 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 24510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975765 3.58739 10.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24510 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 76317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975765 3.58739 10.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76317 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00003135837 40744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975743 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40744 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00006402312 1315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975739 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1315 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00005766805 83658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975734 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83658 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00003135837 25841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97572 9.74138 7.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25841 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00013576231 23651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975717 3.20613 22.0 0.0020141602 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23651 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.222 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576231 CCMSLIB00016339627 6223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975704 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6223 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 68990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975704 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68990 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 6247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975704 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6247 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 69039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975704 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69039 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 68962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975704 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68962 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013576110 29103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975678 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29103 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 29107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975678 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29107 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013021659 83662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975665 2.89333 6.0 0.0010070801 348.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83662 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00016339522 76199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975664 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76199 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 76246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975664 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76246 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339627 20968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975658 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20968 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 64402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975658 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64402 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 64348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975658 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64348 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 21029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975658 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21029 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 20928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975658 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20928 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 64502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975658 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64502 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016340981 41597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975649 0.0 13.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41597 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 68062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975649 0.0 13.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68062 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00006377934 3425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97563 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3425 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377934 CCMSLIB00013576281 32106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975621 3.57617 11.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32106 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576286 37087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975584 0.0 12.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37087 1 Neotame (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 379.223 378.215 1 CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576286 CCMSLIB00006112902 74416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975574 0.0 10.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74416 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112902 CCMSLIB00013576671 46951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975563 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46951 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00006679758 68559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975559 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68559 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037518 M+H 220.118 0.0 1 CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679758 CCMSLIB00006413529 19815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97554 14.79176 6.0 0.0030059814 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19815 1 N~1~,N~4~-bis(3-aminopropyl)-1,4-butanediamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 203.22 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 1 Positive BMDMS-NP 203.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006413529 CCMSLIB00005463721 40881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975536 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40881 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 40751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975536 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40751 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 40851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975536 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40851 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 40816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975536 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40816 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 40763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975536 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40763 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 40999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975536 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40999 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 41035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975536 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41035 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 41025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975536 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41025 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 40957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975536 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40957 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 41010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975536 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41010 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005732759 29039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975529 0.0 7.0 0.0 194.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29039 1 Massbank:EQ361303 3,4-Methylenedioxy-N-methylamphetamine (MDMA)|N-Methyl-3,4-methylenedioxyamphetamine|1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine ESI Hybrid FT Isolated Massbank Massbank M+H 194.118 0.0 1 42542-10-9 CC(CC1=CC2=C(C=C1)OCO2)NC 1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 3 Positive MASSBANK 194.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H15NO2 SHXWCVYOXRDMCX-UHFFFAOYSA-N SHXWCVYOXRDMCX Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732759 CCMSLIB00013576110 36302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975527 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36302 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 36306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975527 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36306 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00000578853 7333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975524 0.0 9.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7333 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00016341390 29283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975512 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29283 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 47064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975512 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47064 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016339522 21433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975508 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21433 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 21441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975508 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21441 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 21509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975508 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21509 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00012345748 21564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975507 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21564 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975507 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21559 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975507 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21566 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975507 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21579 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975507 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21557 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975507 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21583 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00016211548 52002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975503 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52002 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 73808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975503 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73808 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00005463721 26823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975493 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26823 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00010120445 79622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975489 2.57378 7.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79622 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 6562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975489 2.57378 7.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6562 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016352277 51024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975479 4.07451 8.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51024 1 Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.166 246.158 1 2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 CC(=O)CC(C)N[C@@H](CCC(O)CN)C(=O)O InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-10(11(16)17)4-3-9(15)6-12/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-6-9(15)3-4-10(12)11(16)17/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O4 FIKPWMYKRVSYDT-GDRRJGKNSA-N FIKPWMYKRVSYDT Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352277 CCMSLIB00006454115 33850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975439 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33850 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576126 50113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975438 0.0 11.0 0.0 481.194 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50113 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00013576740 62696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975405 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62696 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00016339621 87826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975392 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87826 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 81548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975392 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81548 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 88315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975392 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88315 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00006402312 37816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975392 3.41175 15.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37816 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016339621 87968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975392 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87968 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 82256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975392 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82256 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 82137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975392 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82137 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 82138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975392 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82138 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 87819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975392 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87819 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 88141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975392 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88141 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00000479701 30072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975389 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30072 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00000479701 49934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975378 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49934 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00011435606 8942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975371 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8942 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 30669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975371 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30669 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 8917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975371 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8917 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 30656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975371 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30656 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 30711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975371 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30711 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 9027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975371 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9027 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00013021659 86406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97537 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86406 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00016339627 81859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975362 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81859 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 81944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975362 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81944 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 82106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975362 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82106 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 48966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975362 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48966 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 49063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975362 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49063 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 48914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975362 0.0 7.0 0.0 259.18 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48914 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016341359 7883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975359 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7883 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 38860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975359 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38860 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016211583 70580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975356 2.72822 12.0 0.0010070801 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70580 1 curcumine [CCS=203.6671142578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 369.134 368.126 1 O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211583 CCMSLIB00016339627 49158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975337 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49158 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 49193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975337 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49193 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 58151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975337 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58151 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 58217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975337 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58217 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 58357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975337 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58357 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 49268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975337 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49268 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339621 51653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975329 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51653 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 51461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975329 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51461 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 51451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975329 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51451 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 74815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975329 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74815 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 52218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975329 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52218 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 74490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975329 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74490 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 74177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975329 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74177 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 75336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975329 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75336 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 74474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975329 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74474 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 51947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975329 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51947 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00005464333 49331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975321 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49331 1 PANTOTHENATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 220.118 219.111 1 137-08-6 CC(C)(CO)C(O)C(=O)NCCC(O)=O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 1 Positive GNPS-MSMLS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464333 CCMSLIB00016339522 3075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975302 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3075 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 2985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975302 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2985 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 2998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975302 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2998 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00012176429 40765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9753 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40765 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00005464417 55087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975296 5.6018 6.0 0.0009918213 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55087 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00010102896 68037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975287 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68037 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00016341390 24189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97528 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24189 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 55294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97528 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55294 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00005726243 85290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97526 0.0 6.0 0.0 154.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85290 1 Massbank: Gabapentin-lactam|2-azaspiro[4.5]decan-3-one ESI Hybrid FT Isolated Massbank Massbank M+H 154.123 0.0 1 64744-50-9 O=C1CC2(CN1)CCCCC2 1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) 3 Positive MASSBANK 154.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H15NO JAWPQJDOQPSNIQ-UHFFFAOYSA-N JAWPQJDOQPSNIQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726243 CCMSLIB00005464316 57231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975242 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57231 1 O-ACETYLCARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 204.123 203.116 1 5080-50-2 CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3""" 1 Positive GNPS-MSMLS 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold RDHQFKQIGNGIED-UHFFFAOYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464316 CCMSLIB00010102896 72530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975236 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72530 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00016341359 17375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97522 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17375 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00000479701 63943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97522 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63943 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341359 80544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97522 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80544 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00006402312 4963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975217 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4963 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016341390 72700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975198 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72700 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 10646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975198 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10646 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00005764095 6585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975196 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6585 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576378 44475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97519 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44475 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00012176429 53315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975183 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53315 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012176429 74377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975178 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74377 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006402312 79622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975171 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79622 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016340145 48632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975168 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48632 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 48757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975168 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48757 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 82738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975168 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82738 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 82537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975168 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82537 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 82960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975168 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82960 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 48522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975168 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48522 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00005760859 75562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975162 4.25506 7.0 0.0009918213 233.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75562 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00005760859 29230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975162 4.25506 7.0 0.0009918213 233.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29230 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00013641314 57166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975155 0.0 7.0 0.0 204.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57166 1 3-hydroxypentanoyl phenethylamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 204.138 221.142 1 CCC(O)CC(=O)NCCc1ccccc1 """InChI=1S/C13H19NO2/c1-2-12(15)10-13(16)14-9-8-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,14,16)""" """InChI=1S/C13H19NO2/c1-2-12(15)10-13(16)14-9-8-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,14,16) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO2 ZCIAIVVZRAENJR-UHFFFAOYSA-N ZCIAIVVZRAENJR Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641314 CCMSLIB00013641314 57116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975155 0.0 7.0 0.0 204.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57116 1 3-hydroxypentanoyl phenethylamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 204.138 221.142 1 CCC(O)CC(=O)NCCc1ccccc1 """InChI=1S/C13H19NO2/c1-2-12(15)10-13(16)14-9-8-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,14,16)""" """InChI=1S/C13H19NO2/c1-2-12(15)10-13(16)14-9-8-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,14,16) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO2 ZCIAIVVZRAENJR-UHFFFAOYSA-N ZCIAIVVZRAENJR Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641314 CCMSLIB00013641314 57188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975155 0.0 7.0 0.0 204.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57188 1 3-hydroxypentanoyl phenethylamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 204.138 221.142 1 CCC(O)CC(=O)NCCc1ccccc1 """InChI=1S/C13H19NO2/c1-2-12(15)10-13(16)14-9-8-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,14,16)""" """InChI=1S/C13H19NO2/c1-2-12(15)10-13(16)14-9-8-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,14,16) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO2 ZCIAIVVZRAENJR-UHFFFAOYSA-N ZCIAIVVZRAENJR Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641314 CCMSLIB00013576378 63064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975142 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63064 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576351 54009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975107 1.05397 15.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54009 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00000578853 31795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975106 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31795 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576734 23895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975105 0.0 7.0 0.0 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23895 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 23864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975105 0.0 7.0 0.0 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23864 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00016340552 56942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975097 0.0 7.0 0.0 360.326 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56942 1 Candidate 2-phenethylamine-C16:0 (delta mass:238.2299) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 360.326 360.326 0 CCCCCCCCCCCCCCCC(=O)NCCc1ccccc1 InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h14-16,18-19H,2-13,17,20-22H2,1H3,(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 360.326 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H41NO SBXFNAPGWOTRJF-UHFFFAOYSA-N SBXFNAPGWOTRJF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340552 CCMSLIB00016212605 4962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975091 0.0 6.0 0.0 332.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4962 1 4-phenylbenzoic-acid_5-ethyl-2-pyridineethanol [CCS=190.90948486328125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 332.165 331.157 1 CCc1ccc(CCOC(=O)c2ccc(-c3ccccc3)cc2)nc1 InChI=1S/C22H21NO2/c1-2-17-8-13-21(23-16-17)14-15-25-22(24)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-13,16H,2,14-15H2,1H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 332.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H21NO2 ZVDFPTIZPAIRHO-UHFFFAOYSA-N ZVDFPTIZPAIRHO Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212605 CCMSLIB00016212605 36262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975091 0.0 6.0 0.0 332.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36262 1 4-phenylbenzoic-acid_5-ethyl-2-pyridineethanol [CCS=190.90948486328125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 332.165 331.157 1 CCc1ccc(CCOC(=O)c2ccc(-c3ccccc3)cc2)nc1 InChI=1S/C22H21NO2/c1-2-17-8-13-21(23-16-17)14-15-25-22(24)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-13,16H,2,14-15H2,1H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 332.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H21NO2 ZVDFPTIZPAIRHO-UHFFFAOYSA-N ZVDFPTIZPAIRHO Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212605 CCMSLIB00010117503 44375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97508 3.61024 9.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44375 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00016339705 30434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975074 7.28688 7.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30434 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 68480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975074 7.28688 7.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68480 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 29602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.975074 7.28688 7.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29602 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 68826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975074 7.28688 7.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68826 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016341133 61315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975063 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61315 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 61210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975063 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61210 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00010119740 10569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975056 0.0 9.0 0.0 339.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10569 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119740 CCMSLIB00010102896 5960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.975041 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5960 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00000479701 5357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.975032 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5357 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00006402312 19238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.975017 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19238 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00006402312 30501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.975013 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30501 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016340761 57270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974993 2.60671 16.0 0.0010070801 386.342 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57270 1 Candidate 2-phenethylamine-C18:1 (delta mass:264.245) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 386.341 386.341 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 InChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27-24-23-25-20-17-16-18-21-25/h16-22H,2-15,23-24H2,1H3,(H,27,28) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 386.341 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO BTHQSCUZGRSURL-UHFFFAOYSA-N BTHQSCUZGRSURL Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340761 CCMSLIB00010122197 42255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974987 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42255 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00006437754 68033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97498 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68033 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00006402312 79198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974969 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79198 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016341359 49080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974967 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49080 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 58019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974967 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58019 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016339627 79657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974957 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79657 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 79785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974957 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79785 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 51794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974957 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51794 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 51755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974957 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51755 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 79695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974957 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79695 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013576229 62692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974949 1.69765 20.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62692 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00006678905 68735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974948 0.0 6.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68735 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00006678905 68738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974948 0.0 6.0 0.0 150.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68738 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1 CSCC[C@@H](C(=O)O)N """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3 positive MONA 150.058 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678905 CCMSLIB00010122197 51020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974934 0.0 8.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51020 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00016339580 23604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97493 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23604 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97493 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23856 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97493 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23713 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97493 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_687 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97493 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_723 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97493 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23625 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97493 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_891 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 1013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97493 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1013 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97493 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016341359 68607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974918 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68607 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 30056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974918 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30056 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016340168 81707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974916 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81707 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 81450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974916 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81450 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 87997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974916 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87997 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 87983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974916 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87983 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 81549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974916 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81549 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016341386 6081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974914 0.0 7.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6081 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 68970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974914 0.0 7.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68970 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341390 19764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974909 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19764 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 31926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974909 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31926 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016340220 20733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974904 0.0 6.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20733 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 64008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974904 0.0 6.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64008 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00013576680 176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974902 0.0 10.0 0.0 454.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_176 1 Phloridzin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 454.17 436.137 1 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 454.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N IOUVKUPGCMBWBT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576680 CCMSLIB00003136549 162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974899 4.29065 9.0 0.0009918213 231.158 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_162 1 Spectral Match to Dimethyl sebacate from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 231.159 230.152 1 106796 COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N ALOUNLDAKADEEB Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136549 CCMSLIB00005463721 41094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974896 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41094 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00010102896 32037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974873 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32037 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00003135837 4164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974868 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4164 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00006437754 22296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974857 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22296 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00003139932 88144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97485 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88144 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 81118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97485 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81118 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00006402312 77430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974837 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77430 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016341390 81419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974828 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81419 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 21286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974828 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21286 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00013576481 13061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974819 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13061 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 1180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974819 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1180 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00005766805 33172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974818 0.0 9.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33172 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 33224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974818 0.0 9.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33224 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 32948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974818 0.0 9.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32948 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 32933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974818 0.0 9.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32933 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016340220 77028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974763 0.0 7.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77028 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 2426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974763 0.0 7.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2426 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00012176429 37594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97476 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37594 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016341359 21274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974754 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21274 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 81411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974754 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81411 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341390 6073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974749 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6073 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 46087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974749 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46087 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00000578853 11478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974694 0.0 9.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11478 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576914 43009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974692 2.41882 13.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43009 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576914 CCMSLIB00013576753 51902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97468 2.41882 12.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51902 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576753 CCMSLIB00013576671 32289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974664 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32289 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00016211583 84262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974658 2.72822 12.0 0.0010070801 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84262 1 curcumine [CCS=203.6671142578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 369.134 368.126 1 O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211583 CCMSLIB00010007800 41586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974653 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41586 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00016341151 2591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97465 2.28506 7.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2591 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 77448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97465 2.28506 7.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77448 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00006680120 67117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974635 1.87008 11.0 0.0009765625 522.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67117 1 RAFFINOSE ESI Orbitrap isolated MoNA MoNA:MoNA038594 M+NH4 522.203 0.0 1 C([C@@H]1[C@@H]([C@@H]([C@H](C(OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O[C@@]3(CO)[C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O1)O)O)O)O """InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1""" 3 positive MONA 522.203 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O16 MUPFEKGTMRGPLJ-BQCSWRFHSA-N MUPFEKGTMRGPLJ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680120 CCMSLIB00013576388 70544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974631 0.0 11.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70544 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00016339627 81710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974593 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81710 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 88291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974593 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88291 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 38 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974593 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 81784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974593 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81784 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 88254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974593 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88254 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016341390 34672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974589 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34672 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 40322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974589 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40322 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016211583 84263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974588 2.72822 12.0 0.0010070801 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84263 1 curcumine [CCS=203.6671142578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 369.134 368.126 1 O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211583 CCMSLIB00012828055 5419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974576 39.64296 6.0 0.009994507 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5419 1 AKOS003365837 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 252.113 251.106 1 Cc1cc(-c2nc(-c3ccccn3)no2)c(C)cc1 InChI=1S/C15H13N3O/c1-10-6-7-11(2)12(9-10)15-17-14(18-19-15)13-5-3-4-8-16-13/h3-9H,1-2H3 WRDYJMHALPJWDZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 252.113 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H13N3O WRDYJMHALPJWDZ-UHFFFAOYSA-N WRDYJMHALPJWDZ Organoheterocyclic compounds Azoles Oxadiazoles Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012828055 CCMSLIB00003137247 65184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974571 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65184 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00005732925 46424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97457 0.0 11.0 0.0 251.164 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46424 1 Massbank:EQ307102 Gemfibrozil|5-[(2,5-dimethylphenyl)oxy]-2,2-dimethylpentanoic acid|5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 251.164 0.0 1 25812-30-0 O=C(O)C(C)(C)CCCOc1cc(ccc1C)C 1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) 3 Positive MASSBANK 251.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O3 HEMJJKBWTPKOJG-UHFFFAOYSA-N HEMJJKBWTPKOJG mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732925 CCMSLIB00016339627 86936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974563 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86936 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 53605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974563 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53605 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 87012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974563 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87012 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 53728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974563 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53728 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 53649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974563 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53649 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 86965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974563 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86965 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00005760859 5558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974561 0.0 7.0 0.0 233.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5558 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00013576395 2286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974558 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2286 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00016339571 1285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97455 0.0 6.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1285 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 13459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97455 0.0 6.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13459 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00006402312 69295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974523 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69295 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00005463721 17354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974517 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17354 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00003135837 25840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974508 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25840 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00016341390 80566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974492 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80566 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 17412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974492 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17412 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016340307 84520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97447 3.0978 7.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84520 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016340307 2959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97447 3.0978 7.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2959 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00012728788 3548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974464 0.0 11.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3548 1 """2,4,6-Tri-tert-butylphenol""" ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O PFEFOYRSMXVNEL-UHFFFAOYSA-N 1 Positive ECRFS_DB 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728788 CCMSLIB00005766805 26330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974455 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26330 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013021659 32231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974443 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32231 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00010117503 8981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974439 3.61024 10.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8981 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00013576110 38469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974432 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38469 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 38465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974432 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38465 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013021659 39502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974416 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39502 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00016339571 81634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974414 0.0 6.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81634 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 17 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974414 0.0 6.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_17 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00013641327 58909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974409 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58909 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 70904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974409 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70904 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 70521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974409 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70521 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 58999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974409 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58999 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 58804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974409 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58804 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 70678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974409 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70678 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00005766958 2498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974406 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2498 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016339621 79890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974388 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79890 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 80134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974388 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80134 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 80788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974388 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80788 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 18583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974388 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18583 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 79901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974388 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79901 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 80485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974388 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80485 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 18143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974388 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18143 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 17803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974388 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17803 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 18161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974388 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18161 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 19209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974388 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19209 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016341402 11 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974358 2.01647 9.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00016341402 81462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974358 2.01647 9.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81462 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00010102896 36399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974345 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36399 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00016341390 86893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974333 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86893 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 53520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974333 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53520 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341359 43784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974309 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43784 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 3012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974309 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3012 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00006582587 84340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974301 3.63471 22.0 0.001953125 537.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84340 1 Gln-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-UUPIKFERSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582587 CCMSLIB00016341140 18068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974299 2.36763 11.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18068 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 17313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974299 2.36763 11.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17313 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 80501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974299 2.36763 11.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80501 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 17946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974299 2.36763 11.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17946 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576718 44473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974291 1.69775 13.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44473 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00013576307 80999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97429 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80999 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00000479701 83171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974288 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83171 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00012314397 48866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974281 0.0 12.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48866 1 Neotame ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 379.223 378.215 1 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 HLIAVLHNDJUHFG-HOTGVXAUSA-N 1 Positive MSNLIB-POSITIVE 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012314397 CCMSLIB00013021659 76068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974278 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76068 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00005463721 41709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974267 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41709 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00016341359 87821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974261 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87821 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 66945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974261 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66945 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00000479701 22677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974251 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22677 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010120445 2027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974244 2.57378 8.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2027 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 12584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974244 2.57378 8.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12584 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013021659 87809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974241 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87809 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00013576661 65105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974213 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65105 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00013576248 41276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974196 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41276 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 41274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974196 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41274 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00016341359 55 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974194 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 23883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974194 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23883 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00012345748 3544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974189 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3544 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 3538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974189 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3538 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 3540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974189 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3540 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 3546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974189 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3546 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 3570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974189 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3570 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 3566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974189 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3566 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00006454115 39824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974183 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39824 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576388 22570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974166 0.0 11.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22570 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00006402312 28280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974165 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28280 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00012869685 42327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974154 0.0 6.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42327 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00003135367 32819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974143 2.57378 7.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32819 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00010007800 60910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974095 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60910 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00016211548 8702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974078 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8702 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 30548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974078 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30548 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 6234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974077 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6234 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 68934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974077 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68934 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00013576357 54543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974064 3.29564 13.0 0.0020141602 611.162 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54543 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00010116398 49731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974055 2.41882 11.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49731 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00016340145 4089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974051 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4089 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 67031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974051 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67031 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 3749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974051 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3749 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 67108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974051 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67108 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 3892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974051 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3892 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 67211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974051 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67211 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016341390 76062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97405 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76062 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 76015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97405 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76015 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00013576349 60659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974045 1.00943 15.0 0.0009765625 967.437 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60659 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576349 CCMSLIB00010102896 83665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974038 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83665 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00010120445 34810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974037 2.57378 7.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34810 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 65962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.974037 2.57378 7.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65962 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00006454147 21759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974028 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21759 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454147 CCMSLIB00016341359 81707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.974023 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81707 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 48824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974023 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48824 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00013576189 25172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97402 5.08457 6.0 0.0009918213 195.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25172 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00000568848 37263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.974017 0.0 7.0 0.0 194.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37263 1 MoNA:896672 Methylenedioxymethamphetamine LC-ESI qTof Isolated MoNA MoNA M+H 194.118 193.11 1 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 3 Positive MONA 194.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H15NO2 SHXWCVYOXRDMCX-UHFFFAOYSA-N SHXWCVYOXRDMCX Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000568848 CCMSLIB00016340981 86974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.974007 0.0 10.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86974 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 53528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974007 0.0 10.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53528 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 53664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.974007 0.0 10.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53664 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00010102896 35890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973986 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35890 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00013576740 23281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973977 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23281 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00016340203 31999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973956 0.0 8.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31999 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00016341359 88184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973941 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88184 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 81461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973941 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81461 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00005463721 85141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973941 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85141 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00000578853 39993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973925 0.0 9.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39993 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00003139932 27558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973898 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27558 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 38131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973898 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38131 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00016211548 32102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97388 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32102 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 19759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97388 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19759 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016341151 73069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97388 0.0 6.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73069 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341390 83504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973878 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83504 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 15863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973878 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15863 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00000479701 36398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973872 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36398 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576378 20140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973865 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20140 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010148026 40547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973862 0.0 14.0 0.0 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40547 1 curcumin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 369.133 368.126 1 COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1 """InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+""" VFLDPWHFBUODDF-FCXRPNKRSA-N 3 Positive MCE-DRUG 369.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010148026 CCMSLIB00012353982 39794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973862 0.0 14.0 0.0 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39794 1 curcumin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 369.133 368.126 1 COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ VFLDPWHFBUODDF-FCXRPNKRSA-N 1 Positive MSNLIB-POSITIVE 369.133 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012353982 CCMSLIB00016339580 75687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97386 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75687 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 32402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97386 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32402 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 32622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97386 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32622 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 32271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97386 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32271 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 32737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97386 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32737 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 32802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97386 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32802 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 32399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97386 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32399 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97386 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75409 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 32262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97386 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32262 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97386 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75479 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97386 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75595 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97386 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75476 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97386 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75655 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97386 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75414 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00006679138 56703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973828 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56703 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037200 M+H 220.118 0.0 1 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679138 CCMSLIB00016339522 33638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973822 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33638 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 33668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973822 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33668 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 33754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973822 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33754 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00013021659 25147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97382 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25147 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00013576343 77543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973804 0.0 6.0 0.0 170.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77543 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00013576125 42339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973796 0.0 17.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42339 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00016339341 51230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973794 0.0 6.0 0.0 217.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51230 1 Candidate Tryptamine-C3:0 (delta mass:56.0263) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 217.134 217.134 0 CCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C13H16N2O/c1-2-13(16)14-8-7-10-9-15-12-6-4-3-5-11(10)12/h3-6,9,15H,2,7-8H2,1H3,(H,14,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 217.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H16N2O JIKOBZRNRCOBRY-UHFFFAOYSA-N JIKOBZRNRCOBRY Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339341 CCMSLIB00016339621 39307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973792 3.9003 8.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39307 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 39092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973792 3.9003 8.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39092 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 39319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973792 3.9003 8.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39319 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 7833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973792 3.9003 8.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7833 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 7447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973792 3.9003 8.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7447 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 39567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973792 3.9003 8.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39567 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 39950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973792 3.9003 8.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39950 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 7610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973792 3.9003 8.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7610 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 7454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973792 3.9003 8.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7454 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 8012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973792 3.9003 8.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8012 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00013576351 22692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973777 0.0 15.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22692 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016339522 34911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973761 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34911 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 34840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973761 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34840 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 34826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973761 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34826 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016341133 24225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973754 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24225 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 24130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973754 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24130 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 24602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973754 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24602 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00003135837 67244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973753 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67244 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00016339522 23033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973739 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23033 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 22939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973739 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22939 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 22960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973739 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22960 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00013576248 44533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973738 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44533 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 44534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973738 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44534 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00006679138 54539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973726 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54539 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037200 M+H 220.118 0.0 1 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679138 CCMSLIB00013639110 43274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973703 4.50588 9.0 0.0009918213 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43274 1 Pantothenic_acid_(D-) ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 220.117 219.24 1 79-83-4 [C@@H](C(CO)(C)C)(C(NCCC(O)=O)=O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 1 Positive WINE-DB-ORBITRAP 220.117 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639110 CCMSLIB00010007800 69935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973696 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69935 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00016339522 13497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973664 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13497 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 13484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973664 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13484 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00013576248 44466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973662 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44466 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 44467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973662 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44467 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00005464417 66150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973657 5.6018 6.0 0.0009918213 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66150 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00006402312 6405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973657 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6405 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00010113342 66133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973654 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66133 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00003137108 38383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973637 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38383 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137108 CCMSLIB00016341390 1863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97363 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1863 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 58230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97363 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58230 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00013576106 48487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97363 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48487 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576106 CCMSLIB00003135837 20062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973603 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20062 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00013576481 81123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9736 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81123 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576481 88148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9736 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88148 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576106 54546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973573 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54546 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576106 CCMSLIB00013576351 85417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973571 2.04595 15.0 0.0020141602 984.466 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85417 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576671 77566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973567 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77566 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00016341386 75977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973538 0.0 9.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75977 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 76168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973538 0.0 9.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76168 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00010007800 42120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973536 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42120 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00013576248 8757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973532 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8757 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 8756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973532 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8756 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013021659 72340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973529 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72340 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00006117314 84758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973522 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84758 1 Guanosine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 284.099 0.0 1 c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 284.099 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117314 CCMSLIB00003135367 36624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973518 0.0 6.0 0.0 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36624 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00016211548 84436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973517 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84436 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 2797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973517 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2797 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00005726868 21398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973516 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21398 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00005726868 1522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973516 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1522 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00005726868 1552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973516 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1552 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00016340203 22970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973515 0.0 7.0 0.0 290.211 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22970 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00005766805 3610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973507 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3610 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013576378 9727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973506 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9727 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00003137138 21551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9735 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21551 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013641011 79620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973497 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79620 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 79579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973497 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79579 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 51741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973497 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51741 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 51557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973497 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51557 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00005734023 87061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973481 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87061 1 Massbank:EQ367003 Di-n-butyl phthalate|Dibutyl phthalate|dibutyl benzene-1,2-dicarboxylate ESI Hybrid FT Isolated Massbank Massbank M+H 279.159 0.0 1 84-74-2 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC 1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive MASSBANK 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005734023 CCMSLIB00000569107 87062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973481 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87062 1 MoNA:936691 DBP LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 279.159 0.0 1 CCCCOC(=O)c1ccccc1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 MONA 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569107 CCMSLIB00003135837 57134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973479 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57134 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003137402 76471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973474 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76471 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00010117503 81866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973473 0.0 7.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81866 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00003139757 64316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973462 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64316 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Wolfender Data deposited by pmallard M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139757 CCMSLIB00006678942 8633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973454 0.0 8.0 0.0 175.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8633 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037676 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678942 CCMSLIB00006402323 75745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973453 3.41175 12.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75745 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402323 CCMSLIB00010122665 3397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973452 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3397 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00013021659 44508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973448 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44508 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00003139932 53461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973445 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53461 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 86856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973445 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86856 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00013576718 44697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973439 0.0 13.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44697 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00016211583 55097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97343 2.72822 12.0 0.0010070801 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55097 1 curcumine [CCS=203.6671142578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 369.134 368.126 1 O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211583 CCMSLIB00005760859 5561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973415 0.0 7.0 0.0 233.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5561 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00010007800 81160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973401 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81160 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00016341390 30086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973397 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30086 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 68625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973397 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68625 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00013576110 71361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973382 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71361 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 71368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973382 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71368 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00010122956 21860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973367 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21860 1 Bisabolol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122956 CCMSLIB00013576125 82495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973365 0.0 17.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82495 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00012869679 48137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973364 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48137 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869679 CCMSLIB00016340168 12994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973353 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12994 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 1150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973353 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1150 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 12972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973353 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12972 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 12999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973353 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12999 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 1151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973353 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1151 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00013576154 15673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973347 3.2889 6.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15673 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00006679326 20153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973338 0.0 8.0 0.0 175.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20153 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00016211548 2023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973329 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2023 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 58222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973329 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58222 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00005464417 66153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973316 5.6018 6.0 0.0009918213 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66153 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00016211548 38989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973293 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38989 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 27559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973293 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27559 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 38864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973283 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38864 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 7886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973283 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7886 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00006454115 40314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973281 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40314 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00012176429 83208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973274 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83208 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016341390 1207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973264 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1207 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 13423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973264 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13423 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00013576351 54924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973258 0.0 14.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54924 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00006115118 53588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973228 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53588 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00006115118 86924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973228 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86924 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00006679496 31997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973213 0.0 7.0 0.0 245.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31997 1 URIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037338 M+H 245.077 0.0 1 C1=CN([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)C(=O)N=C1O """InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1""" 3 positive MONA 245.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H12N2O6 DRTQHJPVMGBUCF-XVFCMESISA-N DRTQHJPVMGBUCF Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679496 CCMSLIB00006454115 7428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973206 47.45433 15.0 0.014007568 295.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7428 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 7419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973206 47.45433 15.0 0.014007568 295.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7419 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00006454115 7424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973206 47.45433 15.0 0.014007568 295.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7424 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013576734 12404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97319 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12404 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00013576734 12376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97319 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12376 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00006402312 39227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973181 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39227 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00006402312 38395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.973181 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38395 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00006452087 83798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973178 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83798 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00006402312 30833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973162 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30833 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00012345748 48148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973158 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48148 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 48144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973158 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48144 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 48133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973158 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48133 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 48131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973158 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48131 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 48128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973158 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48128 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 48126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973158 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48126 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00000479701 50108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973149 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50108 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013640869 32335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973137 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32335 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 32743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973137 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32743 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 32403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973137 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32403 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 32637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973137 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32637 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 32589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973137 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32589 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 32263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973137 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32263 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 32546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973137 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32546 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 32579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973137 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32579 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 32328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.973137 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32328 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00006582200 14316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97312 0.0 23.0 0.0 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14316 1 Gln-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582200 CCMSLIB00016211548 46236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973112 0.0 8.0 0.0 511.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46236 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 37920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973112 0.0 8.0 0.0 511.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37920 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211583 32907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973104 2.72822 12.0 0.0010070801 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32907 1 curcumine [CCS=203.6671142578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 369.134 368.126 1 O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211583 CCMSLIB00013576307 297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.973083 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_297 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00010007800 35297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973072 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35297 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00005464417 23890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.973043 5.6018 6.0 0.0009918213 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23890 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00016357909 57372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.973012 0.0 23.0 0.0 551.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57372 1 alpha-Methylalanine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 5) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.368 550.362 1 12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1256 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(C)(C)C(=O)O)[C@]12C InChI=1S/C30H50N2O7/c1-16(6-9-24(35)31-15-25(36)37)19-7-8-20-26-21(14-23(30(19,20)5)32-28(2,3)27(38)39)29(4)11-10-18(33)12-17(29)13-22(26)34/h16-23,26,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17+,18-,19-,20+,21+,22-,23?,26+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O7 UHWLIVNDHFHRLK-BWYORFKHSA-N UHWLIVNDHFHRLK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357909 CCMSLIB00010122665 71029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972997 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71029 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00012360283 68034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972989 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68034 1 spermine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 203.223 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 PFNFFQXMRSDOHW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012360283 CCMSLIB00016341359 6075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972986 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6075 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 46067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972986 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46067 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016340981 6081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972984 0.0 12.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6081 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 46243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972984 0.0 12.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46243 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00010117503 31666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972983 3.61024 8.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31666 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00010007800 38174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972971 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38174 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00013576589 23124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972964 3.29544 20.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23124 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576589 CCMSLIB00006452087 65493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972958 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65493 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00016211548 22765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972957 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22765 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 42535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972957 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42535 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00006402312 30646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972952 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30646 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00010122199 39767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972938 0.0 8.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39767 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00010102896 50995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972935 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50995 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00010120445 40910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972929 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40910 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 40927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972929 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40927 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 40920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972929 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40920 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010102896 41724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972924 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41724 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00016341390 6109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972919 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6109 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 68939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972919 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68939 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 59478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972913 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59478 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 52804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972913 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52804 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00013576125 64309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972902 2.19306 13.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64309 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00010122665 11095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972899 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11095 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00003135837 4356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972896 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4356 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00010007800 38397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972892 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38397 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00016341140 8633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972884 0.0 8.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8633 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 9148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972884 0.0 8.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9148 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 9246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972884 0.0 8.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9246 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 30502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972884 0.0 8.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30502 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00010007800 81865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972879 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81865 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00003135837 30650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972871 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30650 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00006402312 79606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972871 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79606 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00012345748 16407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972868 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16407 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972868 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16401 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972868 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16410 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972868 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16414 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972868 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16403 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972868 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16405 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00013021659 26273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972855 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26273 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00006402312 19436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97285 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19436 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00010007800 4231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972848 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4231 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00016341359 46227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972823 0.0 6.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46227 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00006402312 66031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972823 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66031 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016341359 37913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972823 0.0 6.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37913 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016211583 71455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972818 2.72822 12.0 0.0010070801 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71455 1 curcumine [CCS=203.6671142578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 369.134 368.126 1 O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211583 CCMSLIB00000578853 7802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972816 3.87076 8.0 0.0010070801 260.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7802 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00010113342 12378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972805 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12378 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 12406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972805 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12406 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010122199 37695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972791 0.0 8.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37695 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00012176429 46088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972768 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46088 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006377736 37858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972754 0.0 14.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37858 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00003135837 72407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972744 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72407 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00010113342 6660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972739 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6660 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00006402312 82600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972738 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82600 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00010117503 41587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972737 3.61024 8.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41587 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00010122918 12398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972731 0.0 6.0 0.0 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12398 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00016341359 29267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972717 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29267 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 47053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972717 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47053 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00003138626 19824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972716 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19824 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 17232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972716 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_17232 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 19779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972716 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19779 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 15368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972716 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_15368 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 16466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972716 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_16466 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 19239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972716 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19239 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 20087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972716 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20087 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00006377736 35704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972693 3.22245 14.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35704 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377736 CCMSLIB00016211548 81412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972688 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81412 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 21276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972688 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21276 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016340999 61643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972686 0.0 11.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61643 1 Candidate Tyramine-C18:2 (delta mass:262.23) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340999 CCMSLIB00016340999 61561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972686 0.0 11.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61561 1 Candidate Tyramine-C18:2 (delta mass:262.23) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340999 CCMSLIB00000479701 32474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972682 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32474 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341140 6306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97268 2.36763 6.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6306 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 87151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97268 2.36763 6.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87151 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00010007800 78990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972658 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78990 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00013021659 32471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972657 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32471 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00016339627 2910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972649 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2910 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 84525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972649 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84525 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 2967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972649 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2967 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 84582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972649 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84582 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 84489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972649 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84489 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 3069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972649 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3069 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013576229 73726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972634 1.69765 19.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73726 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00003135837 30204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972609 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30204 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00016339522 16052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972608 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16052 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 16132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972608 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16132 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 16034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972608 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16034 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00006115118 79633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972598 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79633 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00006115118 51684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972598 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51684 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00012345748 79272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972588 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79272 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 79251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972588 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79251 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 79276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972588 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79276 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 79255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972588 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79255 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 79249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972588 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79249 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 79257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972588 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79257 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00013576378 20562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972573 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20562 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00000479701 39504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972571 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39504 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341390 88196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97257 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88196 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 81455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97257 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81455 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00010117503 52533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972565 3.61024 9.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52533 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00010102896 49802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97249 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49802 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00012869685 34209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972484 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34209 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869685 CCMSLIB00013576229 66831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972479 1.69765 20.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66831 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010118241 53512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972475 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53512 1 D-pantothenic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 220.118 0.0 1 CC(C)(CO)C(O)C(O)=NCCC(=O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 Positive BERKELEY-LAB 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118241 CCMSLIB00010007800 4287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972449 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4287 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00005763011 26054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972438 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26054 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00005763011 56522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972438 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56522 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00003137276 87449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972424 19.76917 7.0 0.0030059814 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87449 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 152.054 0.0 1 73405 3 Positive GNPS-NIST14-MATCHES 152.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137276 CCMSLIB00016211548 19582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97242 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19582 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 78027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97242 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78027 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00010007800 54574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972405 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54574 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00013576492 70016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972382 6.21225 6.0 0.0010070801 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70016 1 Carnitine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576492 CCMSLIB00013576351 12348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972344 1.05397 15.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12348 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016341390 49097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972343 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49097 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 58044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972343 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58044 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00013576125 3410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972338 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3410 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00016341390 51631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97232 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51631 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00010007800 44836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97232 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44836 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00016341390 79585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97232 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79585 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00006402312 32927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972315 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32927 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016341359 73801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972307 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73801 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 51996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972307 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51996 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00010102896 41750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972296 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41750 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00013021659 1261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972281 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1261 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00000479701 38591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972265 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38591 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013021659 30068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972264 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30068 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00016339506 88327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972261 4.32681 8.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88327 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 88187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972261 4.32681 8.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88187 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016211548 45258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972235 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45258 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 33402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972235 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33402 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016339522 53669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97222 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53669 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 53732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97222 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53732 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 53661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97222 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53661 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016211548 46074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972195 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46074 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 6277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972195 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6277 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00006582261 55933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972189 0.0 23.0 0.0 546.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55933 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 56675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972189 0.0 23.0 0.0 546.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56675 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00016341359 4271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972178 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4271 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 67284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972178 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67284 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00006678961 39 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972168 5.13708 9.0 0.0009918213 193.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39 1 QUINIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037238 M+H 193.071 0.0 1 C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O """InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1""" 3 positive MONA 193.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H12O6 AAWZDTNXLSGCEK-LNVDRNJUSA-N AAWZDTNXLSGCEK Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678961 CCMSLIB00005764095 11559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972165 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11559 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576378 48984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972162 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48984 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576388 385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972144 2.41882 13.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_385 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00012353982 23909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972136 0.0 14.0 0.0 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23909 1 curcumin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 369.133 368.126 1 COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ VFLDPWHFBUODDF-FCXRPNKRSA-N 1 Positive MSNLIB-POSITIVE 369.133 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012353982 CCMSLIB00016211548 68754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.972133 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68754 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 85790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972133 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85790 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00006377676 20560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972121 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20560 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377676 CCMSLIB00010120445 35863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972116 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35863 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00003135837 80836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972102 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80836 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00013576847 53543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.972089 0.0 9.0 0.0 214.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53543 1 gluconic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 214.092 196.058 1 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 214.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O7 RGHNJXZEOKUKBD-SQOUGZDYSA-N RGHNJXZEOKUKBD Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576847 CCMSLIB00000479701 36857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972079 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36857 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576378 64031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972076 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64031 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016341390 77 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.972051 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 23898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972051 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23898 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016211548 34663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97204 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34663 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 40318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97204 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40318 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00003140225 46369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.972039 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46369 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.972039 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46312 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.972039 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46309 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.972039 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46452 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.972039 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46909 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.972039 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46878 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.972039 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46738 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.972039 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46965 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.972039 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46418 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.972039 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46835 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.972039 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46876 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.972039 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46476 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.972039 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46953 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00000479701 88322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.972026 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88322 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576714 5370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.972024 1.07252 14.0 0.0010375977 967.439 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5370 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576714 CCMSLIB00005464417 23885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971988 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23885 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00016339627 2571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971981 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2571 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 2558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971981 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2558 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 77424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971981 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77424 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 77405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971981 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77405 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 2606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971981 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2606 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 77471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971981 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77471 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00003137372 35185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97197 0.0 8.0 0.0 213.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35185 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 213.148 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 213.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137372 CCMSLIB00010007800 12126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971969 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12126 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00016341359 67933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97196 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67933 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 41357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97196 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41357 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00010103137 17452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971949 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17452 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00003138626 59374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971944 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59374 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 59373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971944 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59373 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00005763011 78589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971936 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78589 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00006454115 9669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97193 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9669 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00012176429 64462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971913 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64462 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010120445 14503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971913 2.57378 7.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14503 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 63815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971913 2.57378 7.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63815 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00003138626 37671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971875 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37671 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00005760269 1988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971861 0.0 6.0 0.0 164.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1988 1 Massbank:LU121604 N-(2,4-Dimethylphenyl)acetamide ESI Hybrid FT Isolated Massbank Massbank M+H 164.107 0.0 1 2050-43-3 CC(=O)NC1=CC=C(C)C=C1C 1S/C10H13NO/c1-7-4-5-10(8(2)6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12) 3 Positive MASSBANK 164.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13NO PJEIIBXJUDOMAN-UHFFFAOYSA-N PJEIIBXJUDOMAN Benzenoids Benzene and substituted derivatives Anilides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760269 CCMSLIB00013576349 56650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971832 0.0 14.0 0.0 967.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56650 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576349 CCMSLIB00016339522 37189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971823 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37189 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 37098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971823 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37098 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 37076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971823 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37076 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00010120445 62240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971819 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62240 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 62231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971819 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62231 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 61115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971819 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61115 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 61183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971819 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61183 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 61062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971819 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61062 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 62245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971819 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62245 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016211548 84075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971816 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84075 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 15149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971816 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15149 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00012434332 50489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971814 0.0 10.0 0.0 314.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50489 1 N-trans-Feruloyltyramine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 314.139 313.131 1 COc1c(O)ccc(/C=C/C(=O)NCCc2ccc(O)cc2)c1 InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ NPNNKDMSXVRADT-WEVVVXLNSA-N 1 Positive MSNLIB-POSITIVE 314.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO4 NPNNKDMSXVRADT-WEVVVXLNSA-N NPNNKDMSXVRADT Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012434332 CCMSLIB00000578853 4407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971787 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4407 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00016354652 81874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971775 0.0 7.0 0.0 247.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81874 1 o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 247.166 229.131 1 Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 CC(=O)OC[C@H](NC1CCCCC1)C(=O)O InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO4 SZTYOHUTKIYURX-JTQLQIEISA-N SZTYOHUTKIYURX mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354652 CCMSLIB00000221715 8306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971737 5.66367 7.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8306 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00000578853 38120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971725 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38120 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00000578853 49054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971725 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49054 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576125 64419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97172 0.0 12.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64419 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00010007800 74931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971718 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74931 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010007800 62649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971716 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62649 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010116047 20217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97171 3.2889 8.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20217 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00016211548 15849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971709 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15849 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 83495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971709 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83495 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00003135837 82601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971702 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82601 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00013576110 52462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971678 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52462 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 52458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971678 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52458 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00012345748 86533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97165 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86533 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 86537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97165 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86537 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 86539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97165 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86539 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 86531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97165 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86531 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 86544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97165 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86544 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 86548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97165 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86548 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00003140080 36310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97163 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36310 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00012345748 21488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97162 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21488 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97162 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21486 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97162 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21499 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97162 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21480 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97162 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21503 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97162 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21482 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00000479701 65189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971604 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65189 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341390 33421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971598 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33421 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 45270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971598 0.0 11.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45270 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016339619 68195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971592 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68195 1 Candidate GABA-C10:0 (delta mass:154.1354) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCCCC(=O)NCCC(=O)O InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-12(15)14-11-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3 UXYLDVKJEPKPBF-UHFFFAOYSA-N UXYLDVKJEPKPBF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339619 CCMSLIB00016339619 67939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971592 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67939 1 Candidate GABA-C10:0 (delta mass:154.1354) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCCCC(=O)NCCC(=O)O InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-12(15)14-11-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3 UXYLDVKJEPKPBF-UHFFFAOYSA-N UXYLDVKJEPKPBF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339619 CCMSLIB00016339619 85464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971592 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85464 1 Candidate GABA-C10:0 (delta mass:154.1354) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCCCC(=O)NCCC(=O)O InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-12(15)14-11-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3 UXYLDVKJEPKPBF-UHFFFAOYSA-N UXYLDVKJEPKPBF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339619 CCMSLIB00016339619 85563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971592 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85563 1 Candidate GABA-C10:0 (delta mass:154.1354) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCCCC(=O)NCCC(=O)O InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-12(15)14-11-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3 UXYLDVKJEPKPBF-UHFFFAOYSA-N UXYLDVKJEPKPBF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339619 CCMSLIB00016339619 86072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971592 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86072 1 Candidate GABA-C10:0 (delta mass:154.1354) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCCCC(=O)NCCC(=O)O InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-12(15)14-11-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3 UXYLDVKJEPKPBF-UHFFFAOYSA-N UXYLDVKJEPKPBF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339619 CCMSLIB00016339619 85720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971592 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85720 1 Candidate GABA-C10:0 (delta mass:154.1354) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCCCC(=O)NCCC(=O)O InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-12(15)14-11-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3 UXYLDVKJEPKPBF-UHFFFAOYSA-N UXYLDVKJEPKPBF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339619 CCMSLIB00016339619 85467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971592 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85467 1 Candidate GABA-C10:0 (delta mass:154.1354) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCCCC(=O)NCCC(=O)O InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-12(15)14-11-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3 UXYLDVKJEPKPBF-UHFFFAOYSA-N UXYLDVKJEPKPBF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339619 CCMSLIB00016339619 69220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971592 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69220 1 Candidate GABA-C10:0 (delta mass:154.1354) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCCCC(=O)NCCC(=O)O InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-12(15)14-11-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3 UXYLDVKJEPKPBF-UHFFFAOYSA-N UXYLDVKJEPKPBF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339619 CCMSLIB00000479701 44588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971592 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44588 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016339619 68625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971592 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68625 1 Candidate GABA-C10:0 (delta mass:154.1354) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCCCC(=O)NCCC(=O)O InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-12(15)14-11-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3 UXYLDVKJEPKPBF-UHFFFAOYSA-N UXYLDVKJEPKPBF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339619 CCMSLIB00016339619 67931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971592 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67931 1 Candidate GABA-C10:0 (delta mass:154.1354) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCCCC(=O)NCCC(=O)O InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-12(15)14-11-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3 UXYLDVKJEPKPBF-UHFFFAOYSA-N UXYLDVKJEPKPBF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339619 CCMSLIB00005464417 32892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97159 5.6018 6.0 0.0009918213 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32892 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00013576154 48493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97159 3.2889 6.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48493 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576110 46239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971588 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46239 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 46234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971588 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46234 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00016339627 72738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971587 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72738 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 10840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971587 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10840 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 72761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971587 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72761 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 10766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971587 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10766 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 10723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971587 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10723 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 72803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971587 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72803 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339621 24916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971583 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24916 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 24633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971583 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24633 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 24414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971583 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24414 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 24644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971583 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24644 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 25305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971583 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25305 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 54853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971583 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54853 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 55226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971583 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55226 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 55008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971583 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55008 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 54847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971583 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54847 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 55408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971583 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55408 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016211548 58025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971581 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58025 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 49086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971581 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49086 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00013576378 57076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971568 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57076 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00000479701 1265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971567 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1265 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016211548 29271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971566 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29271 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 47057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971566 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47057 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00006437754 954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971551 0.0 13.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_954 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00010120445 55088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971537 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55088 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016341359 86885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86885 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00013640959 52148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52148 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 51999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51999 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 26858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26858 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 52047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52047 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 52111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52111 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 52134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52134 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 26487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26487 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 26941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26941 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 26692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26692 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 26579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26579 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 52052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52052 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 26727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26727 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 26591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26591 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 26745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26745 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 26857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971519 0.0 10.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26857 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00016341359 53507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971519 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53507 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016339730 19052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971517 0.0 9.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19052 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 80794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971517 0.0 9.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80794 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 80389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971517 0.0 9.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80389 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 17811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971517 0.0 9.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17811 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00000578853 42968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971515 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42968 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00010113342 71645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97151 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71645 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 71684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97151 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71684 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 71563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97151 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71563 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 71604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97151 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71604 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010125778 37214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971507 0.0 7.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37214 1 guanosine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 284.099 0.0 1 N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 """InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1""" 3 Positive BERKELEY-LAB 284.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125778 CCMSLIB00010120445 54905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971505 2.57378 7.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54905 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00000479701 58471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971502 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58471 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576346 44471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971498 3.22246 13.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44471 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00006454115 63248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971492 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63248 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013021659 57676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971476 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57676 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00003138626 29623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971458 0.0 7.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29623 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 36645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971458 0.0 7.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36645 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00010007800 48657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971447 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48657 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010007800 5171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971435 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5171 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00016211583 12414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971423 2.72822 12.0 0.0010070801 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12414 1 curcumine [CCS=203.6671142578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 369.134 368.126 1 O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211583 CCMSLIB00016211548 87135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971417 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87135 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 6337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971417 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6337 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00010120445 55801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971412 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55801 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013576154 87805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971406 3.2889 6.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87805 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576378 40635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971404 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40635 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00000479701 36803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971397 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36803 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576307 30921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971394 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30921 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00016340981 82001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971392 2.52841 11.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82001 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 48999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971392 2.52841 11.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48999 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00003135837 78824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971384 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78824 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00016341394 58428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971373 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58428 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 49293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971373 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49293 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00003136712 55329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971365 3.60754 6.0 0.0010070801 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55329 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Maria Maansson Data deposited by marjo M+H 279.16 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.16 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136712 CCMSLIB00003136712 55337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971365 3.60754 6.0 0.0010070801 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55337 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Maria Maansson Data deposited by marjo M+H 279.16 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.16 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136712 CCMSLIB00012992567 20258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971353 0.0 8.0 0.0 154.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20258 1 2-Hydroxy-6-methylnicotinic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 154.05 153.043 1 Cc1ccc(C(=O)O)c(=O)[nH]1 InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11) XRIHTJYXIHOBDQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 154.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H7NO3 XRIHTJYXIHOBDQ-UHFFFAOYSA-N XRIHTJYXIHOBDQ Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012992567 CCMSLIB00003137743 66033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97134 0.0 10.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66033 1 Spectral Match to Biotin from NIST14 ESI qTof Isolated Data from Nediljko Budisa Data deposited by daniel M+H 245.095 244.088 1 58855 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137743 CCMSLIB00003135837 18560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971337 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18560 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00010216431 32507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971333 0.0 6.0 0.0 204.123 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32507 1 Possible lac-Ile/Leu LC-ESI qTof Lysate Dorrestein Dorrestein M+H 204.123 0.0 0 3 Positive GNPS-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010216431 CCMSLIB00010216431 32484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971333 0.0 6.0 0.0 204.123 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32484 1 Possible lac-Ile/Leu LC-ESI qTof Lysate Dorrestein Dorrestein M+H 204.123 0.0 0 3 Positive GNPS-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010216431 CCMSLIB00010216431 32489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971333 0.0 6.0 0.0 204.123 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32489 1 Possible lac-Ile/Leu LC-ESI qTof Lysate Dorrestein Dorrestein M+H 204.123 0.0 0 3 Positive GNPS-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010216431 CCMSLIB00016340318 49860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971331 0.0 8.0 0.0 318.206 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49860 1 Candidate Phenylalanine-C10:1 (delta mass:152.1199) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 318.206 318.206 0 CCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C19H27NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-14,17H,2-7,15H2,1H3,(H,20,21)(H,22,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 318.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H27NO3 ZJIZSRTYCWHXRN-UHFFFAOYSA-N ZJIZSRTYCWHXRN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340318 CCMSLIB00006679138 39716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97133 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39716 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037200 M+H 220.118 0.0 1 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679138 CCMSLIB00006402312 66062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971319 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66062 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00010102896 53498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971301 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53498 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00013576378 60662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971284 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60662 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576759 17049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971277 4.91026 6.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17049 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576759 CCMSLIB00003137247 5956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971277 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5956 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00013576759 17031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971277 4.91026 6.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17031 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576759 CCMSLIB00013576759 23985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971277 4.91026 6.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23985 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576759 CCMSLIB00010007800 53990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971271 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53990 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00016341394 76027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971267 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76027 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 32190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971267 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32190 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00005764095 44856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971262 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44856 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00016340220 83371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971234 0.0 6.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83371 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 15186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971234 0.0 6.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15186 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016341359 30516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971221 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30516 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 46303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971221 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46303 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00005788126 67472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971219 0.0 18.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67472 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00003137743 57038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971208 0.0 10.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57038 1 Spectral Match to Biotin from NIST14 ESI qTof Isolated Data from Nediljko Budisa Data deposited by daniel M+H 245.095 244.088 1 58855 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137743 CCMSLIB00016211548 4280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971203 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4280 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 67291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971203 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67291 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00000221715 42155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9712 5.66367 7.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42155 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00006402312 78741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971197 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78741 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00006582375 21908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971188 1.84132 20.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21908 1 His-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CN=CN1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-9-27(36)33-25(28(37)38)13-19-15-31-16-32-19)22-7-8-23-21-6-5-18-12-20(34)10-11-29(18,2)24(21)14-26(35)30(22,23)3/h15-18,20-26,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18-,20-,21+,22-,23+,24+,25?,26+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 HSUNTEFOMSKZCT-UFYMIWRUSA-N HSUNTEFOMSKZCT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582375 CCMSLIB00011434986 51233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971179 0.0 7.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51233 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00010007800 20437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971156 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20437 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010102896 24400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97112 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24400 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00016341390 46345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971108 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46345 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 30538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971108 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30538 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00010114140 85484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971099 3.71385 13.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85484 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00010102896 76060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.971061 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76060 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00013576106 49324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.971037 0.0 6.0 0.0 196.06 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49324 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576106 CCMSLIB00003135837 61117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971028 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61117 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003135837 61037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971028 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61037 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003135837 61017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971028 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61017 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003135837 61133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971028 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61133 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003135837 61218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971028 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61218 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003135837 61138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971028 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61138 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003135837 61286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971028 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61286 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003135837 61187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971028 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61187 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003135837 61140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971028 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61140 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00016211548 23888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.971012 0.0 8.0 0.0 511.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23888 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 61 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971012 0.0 8.0 0.0 511.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00005766805 77530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.971009 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77530 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006402253 13373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.971005 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13373 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402253 CCMSLIB00013641327 60676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970995 0.0 8.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60676 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013576740 44226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970994 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44226 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00013576307 38253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970985 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38253 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00000479701 88323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97098 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88323 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010120445 379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970979 2.57378 7.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_379 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00005464417 66149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970965 5.6018 6.0 0.0009918213 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66149 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00013576248 44215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970952 2.9179 8.0 0.0010070801 345.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44215 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 44216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970952 2.9179 8.0 0.0010070801 345.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44216 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00003140080 38474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970946 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38474 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00010120445 6668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970939 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6668 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013021659 44586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970921 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44586 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00010007800 36320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97092 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36320 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010007800 20223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97092 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20223 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00005764095 64117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970898 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64117 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576281 20558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970897 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20558 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00000479701 32098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970887 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32098 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341359 19574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970883 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19574 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 78020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970883 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78020 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00013021659 58468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970872 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58468 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00016341390 44912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97087 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44912 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 55545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97087 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55545 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00000479701 36736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970845 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36736 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576281 9719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970844 3.57617 10.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9719 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00000578853 74124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970842 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74124 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576351 65917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970803 0.0 13.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65917 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016339627 64503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970787 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64503 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 64349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970787 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64349 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 20929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970787 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20929 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 21030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970787 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21030 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 20969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970787 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20969 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 64403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970787 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64403 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013021659 36732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970774 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36732 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00006402323 67243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970766 0.0 13.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67243 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402323 CCMSLIB00013576281 63322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970765 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63322 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00006377875 52467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970761 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52467 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377875 CCMSLIB00005764095 80982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970761 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80982 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013021659 86443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970755 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86443 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00010113342 55867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970755 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55867 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00003135837 79748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970755 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79748 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00016341390 52976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970743 2.08319 10.0 0.0010070801 483.43 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52976 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 36883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970743 2.08319 10.0 0.0010070801 483.43 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36883 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00013641467 86247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970723 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86247 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 69307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970723 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69307 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 68914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970723 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68914 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 69476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970723 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69476 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 69327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970723 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69327 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 86136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970723 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86136 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 86148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970723 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86148 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00003138626 23133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.97072 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23133 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00013576229 79879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970715 1.69765 19.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79879 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00010103137 34651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970709 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34651 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 45217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970709 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45217 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00013576661 16483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970706 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16483 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00006402312 20591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970699 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20591 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00000578853 53187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970692 0.0 9.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53187 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576740 29647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970674 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29647 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00005768991 38457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970666 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38457 1 Massbank: 4-Hydroxycoumarin|4-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 1076-38-6 OC1=CC(=O)OC2=CC=CC=C12 1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 VXIXUWQIVKSKSA-UHFFFAOYSA-N VXIXUWQIVKSKSA Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768991 CCMSLIB00013576351 79882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97066 0.0 15.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79882 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576110 36174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970659 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36174 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 36176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970659 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36176 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00006412150 23276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970644 14.63968 7.0 0.0039978027 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23276 1 5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 273.08 272.068 1 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive BMDMS-NP 273.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006412150 CCMSLIB00003135837 3245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970628 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3245 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00010103137 51466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970617 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51466 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 79524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970617 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79524 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00013576351 50141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970612 2.04595 15.0 0.0020141602 984.466 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50141 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00003139779 57671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970606 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57671 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00005766805 18239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9706 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18239 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006121706 47200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970594 6.251 7.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47200 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00003137402 78656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970582 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78656 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003140080 29644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970576 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29644 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00010117503 46192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970573 0.0 6.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46192 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00010117503 46196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970573 0.0 6.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46196 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00003138901 43110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970564 3.58739 8.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43110 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 272.221 0.0 1 97789 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138901 CCMSLIB00003138901 44703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970564 3.58739 8.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44703 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 272.221 0.0 1 97789 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138901 CCMSLIB00010118885 52627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970563 0.0 12.0 0.0 296.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52627 1 """2-(1,3-dioxobenzo[c]azolin-2-yl)-3-phenylpropanoic acid CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 296.092 0.0 1 O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O """InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)""" 3 Positive BERKELEY-LAB 296.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H13NO4 VAYRSTHMTWUHGE-UHFFFAOYSA-N VAYRSTHMTWUHGE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118885 CCMSLIB00013576388 51901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970555 2.41882 11.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51901 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00000479701 36802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970538 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36802 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010007800 5807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.970527 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5807 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00013576281 49330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970517 3.57617 10.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49330 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00010102896 86640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970503 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86640 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00010007800 27983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970497 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27983 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00016339522 41586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970492 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41586 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 41607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970492 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41607 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 41691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970492 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41691 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00012869686 25380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970485 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25380 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869686 CCMSLIB00000479701 85284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970415 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85284 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00006582245 72351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970391 0.0 20.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72351 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00016341359 15846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97039 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15846 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 83492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97039 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83492 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016340145 75519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970385 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75519 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 32608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970385 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32608 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 75586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970385 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75586 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 32769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970385 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32769 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 32470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970385 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32470 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 75671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970385 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75671 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00010007800 21955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970378 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21955 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00013021659 49930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970373 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49930 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00006413529 32010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970373 19.67229 6.0 0.0039978027 203.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32010 1 N~1~,N~4~-bis(3-aminopropyl)-1,4-butanediamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 203.22 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 1 Positive BMDMS-NP 203.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006413529 CCMSLIB00000221715 73699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97036 5.66367 7.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73699 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00016339627 68043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970355 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68043 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 68109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970355 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68109 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 41491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970355 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41491 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 41555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970355 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41555 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 68009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970355 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68009 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 41682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970355 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41682 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013576351 55788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97035 1.05397 13.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55788 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00003135837 23170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970345 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23170 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00000479701 19415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97033 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19415 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016211548 51781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970328 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51781 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 79572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970328 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79572 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00003135367 78074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970325 2.57378 6.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78074 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00010120445 38404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970311 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38404 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013576229 66950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970308 1.69765 20.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66950 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00006416147 57517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970271 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57517 1 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(=O)C(OC=2C=C(O)C=C(O)C12)C3=CC=C(O)C(O)=C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,15-19H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 UMVWYQXKBPJMOF-UHFFFAOYSA-N UMVWYQXKBPJMOF Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416147 CCMSLIB00016211548 41360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970271 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41360 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 67936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970271 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67936 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00010007800 355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970268 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_355 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00012345748 35506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970242 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35506 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 35508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970242 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35508 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 35496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970242 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35496 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 35498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970242 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35498 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 35563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970242 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35563 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 35560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970242 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35560 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00013576110 38350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970233 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38350 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 38353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970233 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38353 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576307 38254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970227 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38254 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005766805 41007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970215 0.0 10.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41007 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 40863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970215 0.0 10.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40863 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 40748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970215 0.0 10.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40748 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 40797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970215 0.0 10.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40797 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 41006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970215 0.0 10.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41006 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 41033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970215 0.0 10.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41033 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 41041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970215 0.0 10.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41041 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 41028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970215 0.0 10.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41028 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 40944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970215 0.0 10.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40944 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 40874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970215 0.0 10.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40874 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 41037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970215 0.0 10.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41037 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 40838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970215 0.0 10.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40838 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00003138626 13607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970214 0.0 7.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13607 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00005764095 14118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97021 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14118 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00003136712 49317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970205 3.60754 6.0 0.0010070801 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49317 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Maria Maansson Data deposited by marjo M+H 279.16 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.16 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136712 CCMSLIB00016211548 80553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97019 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80553 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 17385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97019 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17385 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016340220 6151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970189 0.0 6.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6151 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 86668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970189 0.0 6.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86668 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00010103136 58532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970184 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58532 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00013576591 38356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.97018 1.55448 21.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38356 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00003135837 22253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970169 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22253 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003135367 84978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970163 2.57378 6.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84978 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00016340168 81308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970163 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81308 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 20758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970163 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20758 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 20768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970163 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20768 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 20697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970163 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20697 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 81303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970163 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81303 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00000479701 2283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97016 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2283 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010120445 9422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970152 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9422 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00012345748 34032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970151 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34032 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 34028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970151 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34028 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 34000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970151 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34000 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 33998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970151 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33998 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 33994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970151 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33994 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 33996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970151 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33996 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00013576378 38060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97014 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38060 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010007800 16456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970125 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16456 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00011434818 24006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970125 3.88564 8.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24006 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970125 3.88564 8.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_194 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970125 3.88564 8.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_415 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 23962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970125 3.88564 8.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23962 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 24105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970125 3.88564 8.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24105 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970125 3.88564 8.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_270 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00003135837 4163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970119 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4163 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00005464417 23889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970114 5.6018 6.0 0.0009918213 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23889 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00010007800 44374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.97007 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44374 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00013639083 49125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970064 4.91026 6.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49125 1 Tryptophan ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 205.097 204.23 1 73-22-3 C([C@@H](C(O)=O)N)C=1C=2C(NC1)=CC=CC2 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 1 Positive WINE-DB-ORBITRAP 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639083 CCMSLIB00013639083 49101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970064 4.91026 6.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49101 1 Tryptophan ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 205.097 204.23 1 73-22-3 C([C@@H](C(O)=O)N)C=1C=2C(NC1)=CC=CC2 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 1 Positive WINE-DB-ORBITRAP 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639083 CCMSLIB00013576671 63471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970055 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63471 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00003135837 24397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970051 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24397 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00010007800 65472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970047 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65472 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00012314397 37225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970041 0.0 12.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37225 1 Neotame ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 379.223 378.215 1 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 HLIAVLHNDJUHFG-HOTGVXAUSA-N 1 Positive MSNLIB-POSITIVE 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012314397 CCMSLIB00016211548 24170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.97003 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24170 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 55282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.97003 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55282 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00010125723 10571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.970018 3.47133 6.0 0.0010070801 290.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10571 1 3-imidazol-5-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 290.114 0.0 1 COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1 """InChI=1S/C14H15N3O4/c1-21-11-4-2-9(3-5-11)13(18)17-12(14(19)20)6-10-7-15-8-16-10/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20)""" 3 Positive BERKELEY-LAB 290.114 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H15N3O4 LMLSSYWZBJKKEA-UHFFFAOYSA-N LMLSSYWZBJKKEA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125723 CCMSLIB00013576589 41932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970015 1.69765 18.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41932 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576589 CCMSLIB00003135837 16208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970005 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16208 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003138626 33160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970004 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33160 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 74707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970004 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74707 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 74683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.970004 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74683 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 33175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.970004 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33175 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00010103137 48782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.970001 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48782 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 83002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.970001 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83002 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00013576286 597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969989 0.0 11.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_597 1 Neotame (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 379.223 378.215 1 CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576286 CCMSLIB00010102896 50412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969988 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50412 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00010007800 85206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969982 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85206 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00003135837 49078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969959 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49078 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00016339522 19902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969945 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19902 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 19947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969945 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19947 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 20082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969945 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20082 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00006413529 16788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969944 14.79176 6.0 0.0030059814 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16788 1 N~1~,N~4~-bis(3-aminopropyl)-1,4-butanediamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 203.22 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 1 Positive BMDMS-NP 203.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006413529 CCMSLIB00013576374 83604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96993 0.0 8.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83604 1 sorbitol (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.086 182.079 1 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576374 CCMSLIB00013641467 52339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969929 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52339 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 52255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969929 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52255 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 74383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969929 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74383 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 52263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969929 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52263 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 73935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969929 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73935 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 74255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969929 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74255 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 74241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969929 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74241 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00003135837 84546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969928 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84546 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00010007800 25944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969911 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25944 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00012869681 50262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969903 0.0 8.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50262 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869681 CCMSLIB00016340203 77445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969897 3.47017 7.0 0.0010070801 290.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77445 1 Candidate Tyramine-C10:1 (delta mass:152.1195) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 290.211 290.211 0 CCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h8-13,20H,2-7,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 290.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H27NO2 ZWBQKNAVSZCQTB-UHFFFAOYSA-N ZWBQKNAVSZCQTB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340203 CCMSLIB00003135837 5597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969891 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5597 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00010007800 35267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969879 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35267 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00013576378 56656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969874 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56656 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00003140080 51934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969871 0.0 9.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51934 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00010117503 39409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969855 3.61024 6.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39409 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00016339522 58246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96985 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58246 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 58272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96985 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58272 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 58365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96985 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58365 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016341359 6115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969843 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6115 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 68932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969843 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68932 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00010107223 46520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969837 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46520 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00016341390 61273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969829 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61273 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 20968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969829 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20968 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00010120445 67250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969829 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67250 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010007800 66247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969823 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66247 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00012176439 70539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969819 6.0833 7.0 0.0009918213 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70539 1 Caffeic Acid LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 163.04 180.042 1 331-39-5 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ 3 Positive GNPS-LIBRARY 163.04 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O4 QAIPRVGONGVQAS-DUXPYHPUSA-N QAIPRVGONGVQAS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176439 CCMSLIB00010120445 67830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969807 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67830 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010007800 34886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969805 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34886 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00013576753 44238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969796 0.0 11.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44238 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576753 CCMSLIB00016341386 46179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969795 0.0 8.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46179 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 6035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969795 0.0 8.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6035 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00006402312 49182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96979 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49182 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016341394 6279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969777 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6279 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 46347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969777 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46347 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00003135837 35146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969775 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35146 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00000479701 81090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969755 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81090 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016339627 67152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969753 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67152 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 87892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969753 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87892 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 87864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969753 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87864 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 67023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969753 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67023 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 67067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969753 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67067 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 87947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969753 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87947 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016341390 68793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969741 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68793 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 85813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969741 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85813 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00003135837 20593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969736 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20593 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00010120445 16361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969734 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16361 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010007800 8980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969733 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8980 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010122665 69890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969721 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69890 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122665 69892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969721 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69892 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122665 69899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969721 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69899 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00013576671 59062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96972 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59062 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00003140080 42364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969718 0.0 9.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42364 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00003139325 5412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.969709 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5412 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Maria Maansson Data deposited by marjo M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139325 CCMSLIB00005764095 19512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969704 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19512 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00010120445 79261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969693 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79261 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016341394 24153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969677 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24153 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969677 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_501 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00010124466 65955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969673 0.0 6.0 0.0 162.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65955 1 Indole-3-carboxylic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 162.055 0.0 1 O=C(O)c1c[nH]c2ccccc12 """InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)""" 3 Positive BERKELEY-LAB 162.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H7NO2 KMAKOBLIOCQGJP-UHFFFAOYSA-N KMAKOBLIOCQGJP Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124466 CCMSLIB00010124466 8104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969673 0.0 6.0 0.0 162.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8104 1 Indole-3-carboxylic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 162.055 0.0 1 O=C(O)c1c[nH]c2ccccc12 """InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)""" 3 Positive BERKELEY-LAB 162.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H7NO2 KMAKOBLIOCQGJP-UHFFFAOYSA-N KMAKOBLIOCQGJP Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124466 CCMSLIB00016341394 4818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969663 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4818 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 67579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969663 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67579 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016339580 3911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969656 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3911 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 66982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969656 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66982 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 67185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969656 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67185 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 66913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969656 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66913 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 3678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969656 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3678 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 3533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969656 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3533 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 3672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969656 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3672 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 67118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969656 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67118 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 3542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969656 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3542 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 67232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969656 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67232 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 3295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969656 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3295 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 66977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969656 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66977 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 66907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969656 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66907 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 4040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969656 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4040 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00013641467 40470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969635 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40470 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 40439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969635 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40439 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 34935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969635 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34935 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 34863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969635 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34863 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 40433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969635 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40433 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 34739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969635 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34739 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 34871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969635 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34871 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00016339522 6306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969629 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6306 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 6273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969629 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6273 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00013576613 70792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969625 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70792 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576613 CCMSLIB00013576613 70790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969625 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70790 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576613 CCMSLIB00010007800 8128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969621 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8128 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00013576343 54922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969617 5.92118 6.0 0.0010070801 170.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54922 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00016340981 8011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969604 2.52841 12.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8011 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 39091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969604 2.52841 12.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39091 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00003135837 54168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969597 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54168 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00005766805 79699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969579 0.0 10.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79699 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00000479701 44512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969577 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44512 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016340189 24 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969565 3.50641 7.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00003140080 1559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969562 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1559 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00006582635 31467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969545 1.78742 17.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31467 1 His-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-24(35)33-23(28(38)39)12-17-14-31-15-32-17)19-5-6-20-25-21(9-11-29(19,20)2)30(3)10-8-18(34)13-22(30)26(36)27(25)37/h14-16,18-23,25-27,34,36-37H,4-13H2,1-3H3,(H,31,32)(H,33,35)(H,38,39)/t16-,18-,19-,20+,21+,22+,23?,25+,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 AUVLSPFJDNTZKO-XNQUDFSWSA-N AUVLSPFJDNTZKO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582635 CCMSLIB00010007800 66386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969543 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66386 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010120445 11659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969526 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11659 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013576351 39719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969519 0.0 15.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39719 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00003137402 57378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969511 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57378 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00010007800 35123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969506 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35123 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00000479701 63198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969505 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63198 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00012176429 41876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969504 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41876 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576591 28930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969496 1.55448 19.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28930 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00012176429 70968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969474 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70968 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576125 23268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969461 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23268 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00003139932 24577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969452 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24577 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 76324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969452 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76324 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003140080 31916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969452 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31916 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00010120291 10597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969451 0.0 6.0 0.0 210.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10597 1 2-[(4-methoxyphenyl)carbonylamino]acetic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 210.076 0.0 1 COc1ccc(C(=O)NCC(=O)O)cc1 """InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)""" 3 Positive BERKELEY-LAB 210.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H11NO4 SIEIOUWSTGWJGE-UHFFFAOYSA-N SIEIOUWSTGWJGE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120291 CCMSLIB00016341394 30900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969451 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30900 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 47009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969451 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_47009 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016339686 83406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969448 7.28688 10.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83406 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339686 CCMSLIB00016339686 15248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969448 7.28688 10.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15248 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339686 CCMSLIB00016339686 83619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969448 7.28688 10.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83619 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339686 CCMSLIB00016339686 16051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969448 7.28688 10.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16051 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339686 CCMSLIB00016341390 27568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969421 0.0 9.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27568 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 38994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969421 0.0 9.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38994 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00010120445 56268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969414 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56268 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00006454147 20136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969404 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20136 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454147 CCMSLIB00005760859 82738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969399 0.0 7.0 0.0 233.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82738 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00003138626 88136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969396 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_88136 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003135837 28281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969394 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28281 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003137108 62266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969381 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62266 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137108 CCMSLIB00003137108 62246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969381 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62246 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137108 CCMSLIB00003137108 61290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969381 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61290 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137108 CCMSLIB00003137108 62256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969381 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62256 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137108 CCMSLIB00003137108 62259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969381 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62259 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137108 CCMSLIB00003137108 62263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969381 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62263 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137108 CCMSLIB00003137108 61194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969381 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61194 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137108 CCMSLIB00003137108 61255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969381 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61255 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137108 CCMSLIB00003137108 61280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969381 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61280 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137108 CCMSLIB00003137108 61274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969381 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61274 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137108 CCMSLIB00003137108 61107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969381 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61107 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137108 CCMSLIB00003137108 61243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969381 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61243 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137108 CCMSLIB00010007800 27058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969379 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27058 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010107223 50586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96936 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50586 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010116047 37309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969359 3.2889 8.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37309 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00003140080 42904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96935 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42904 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00016339621 82252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969347 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82252 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 82266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969347 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82266 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016341386 81473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969347 0.0 7.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81473 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016339621 48523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969347 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48523 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 82003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969347 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82003 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 82993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969347 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82993 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 49000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969347 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49000 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 48774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969347 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48774 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 82540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969347 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82540 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 48361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969347 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48361 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016341386 21384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969347 0.0 7.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21384 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016339621 48368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969347 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48368 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00012277824 62560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969318 0.0 6.0 0.0 246.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62560 1 DTXSID40865579 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M]+ 246.17 246.17 1 CC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/p+1 IGQBPDJNUXPEMT-UHFFFAOYSA-O 1 Positive MSNLIB-POSITIVE 246.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold IGQBPDJNUXPEMT-UHFFFAOYSA-O IGQBPDJNUXPEMT Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012277824 CCMSLIB00016341352 20998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969315 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20998 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 64453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969315 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64453 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00003140080 40776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969302 0.0 9.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40776 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00010120445 60684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969298 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60684 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 17801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969296 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17801 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010107223 57385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969289 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57385 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010117503 365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969274 3.61024 8.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_365 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00006452087 169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969251 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_169 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00010007800 2861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969247 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2861 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00003139932 87790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969238 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87790 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 66684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969238 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66684 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00016341394 84615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969232 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84615 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 3128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969232 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3128 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016340472 73818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969225 0.0 9.0 0.0 348.253 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73818 1 Candidate Phenylalanine-C12:0 (delta mass:182.167) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 348.253 348.253 0 CCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 348.253 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H33NO3 RKQUHHNIJVGMIG-UHFFFAOYSA-N RKQUHHNIJVGMIG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340472 CCMSLIB00016340472 73837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969225 0.0 9.0 0.0 348.253 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73837 1 Candidate Phenylalanine-C12:0 (delta mass:182.167) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 348.253 348.253 0 CCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 348.253 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H33NO3 RKQUHHNIJVGMIG-UHFFFAOYSA-N RKQUHHNIJVGMIG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340472 CCMSLIB00006118681 84289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969219 3.41174 13.0 0.0010070801 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84289 1 (-)-Cinchonidine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 295.181 0.0 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cccc4)O InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 295.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-KODHJQJWSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118681 CCMSLIB00016341394 51786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969205 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51786 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 79826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969205 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79826 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00000479701 893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969202 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_893 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341394 24597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969201 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24597 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 55507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969201 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55507 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00013576374 35708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96919 0.0 8.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35708 1 sorbitol (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.086 182.079 1 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576374 CCMSLIB00005463721 43572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969188 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43572 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00010107223 65609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969176 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65609 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00003137138 50501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969176 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50501 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00013021659 87754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96917 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87754 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00010115200 30918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969148 0.0 14.0 0.0 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30918 1 CINCHONIDINE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 295.181 0.0 1 C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 """InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18-,19+/m0/s1""" 3 Positive BERKELEY-LAB 295.181 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010115200 CCMSLIB00010107223 46081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969141 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46081 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00006117314 36184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.969137 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36184 1 Guanosine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 284.099 0.0 1 c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 284.099 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117314 CCMSLIB00010107223 40852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969134 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40852 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00013576753 49479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969127 2.41882 12.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49479 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576753 CCMSLIB00013021659 65187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969121 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65187 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00010120445 84016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969121 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84016 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00003140080 34322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969113 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34322 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00010103136 44339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96911 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44339 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00016340220 40219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969092 0.0 6.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40219 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 34249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969092 0.0 6.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34249 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00010007800 67071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96909 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67071 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00000479701 85051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.969067 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85051 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00003135837 61919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969065 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61919 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00005463721 18832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.969048 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18832 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00006112832 77368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969043 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77368 1 D-(+)-tryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 205.097 0.0 1 c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112832 CCMSLIB00016341151 10796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969025 0.0 8.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10796 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 72777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.969025 0.0 8.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72777 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00003135837 67479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.969025 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67479 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003135837 71871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968983 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71871 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00016339580 15233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968976 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15233 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 83349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968976 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83349 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00010120445 5325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968976 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5325 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016339580 83269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968976 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83269 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 15151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968976 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15151 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 15035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968976 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15035 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 83286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968976 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83286 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 15009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968976 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15009 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 15810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968976 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15810 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 83466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968976 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83466 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00010117503 20224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968971 3.61024 8.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20224 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00016341394 52363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968966 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52363 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 74432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968966 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74432 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00003140080 24890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96895 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24890 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00013576351 62731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968939 0.0 14.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62731 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576307 66817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968936 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66817 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00016341390 78039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968931 0.0 9.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78039 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 19608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968931 0.0 9.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19608 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016340981 81480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968912 2.52841 12.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81480 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 81396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968912 2.52841 12.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81396 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 88314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968912 2.52841 12.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88314 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00013641467 30791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968907 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30791 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 46783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968907 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46783 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 30778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968907 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30778 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 46947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968907 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46947 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 46468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968907 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46468 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 46803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968907 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46803 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 30870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968907 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30870 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00003138626 44517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968901 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44517 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 44516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968901 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44516 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 40968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968901 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40968 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 40971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968901 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40971 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 40875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968901 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40875 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 40891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968901 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40891 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 40871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968901 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40871 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 44545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968901 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44545 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003140080 82512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96889 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82512 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00003135837 69971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968872 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69971 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00016339580 36320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968869 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36320 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 36088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968869 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36088 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968869 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52636 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968869 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52641 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968869 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52690 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 36097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968869 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36097 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 35990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968869 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35990 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968869 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52827 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 36410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968869 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36410 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968869 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52879 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968869 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52915 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 36467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968869 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36467 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968869 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52695 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 35997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968869 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35997 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00013021659 38588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968868 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38588 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00010120445 41824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968867 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41824 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00003140080 70560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968862 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70560 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00010107223 46899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968858 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46899 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00005726579 70963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968845 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70963 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 70623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968845 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70623 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 70937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968845 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70937 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 59017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968845 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59017 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00010122665 76792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968845 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76792 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005726579 59037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968845 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59037 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00010107223 50839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968843 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50839 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00016341394 8112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968836 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8112 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 39265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968836 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39265 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00010107223 16380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968801 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16380 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00006118681 33615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968789 3.41174 13.0 0.0010070801 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33615 1 (-)-Cinchonidine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 295.181 0.0 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cccc4)O InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 295.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-KODHJQJWSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118681 CCMSLIB00010114140 33546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968763 3.71385 12.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33546 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00013641467 46283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968761 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46283 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 5928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968761 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5928 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 5879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968761 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5879 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 6209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968761 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6209 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 46326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968761 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46326 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 46276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968761 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46276 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 5997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968761 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5997 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00006582503 37085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968758 1.80722 21.0 0.0009765625 540.367 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37085 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582503 CCMSLIB00006452087 61360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968735 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61360 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00010107223 71052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968733 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71052 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00016340281 19135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96872 0.0 7.0 0.0 310.213 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19135 1 Candidate Histidine-C10:0 (delta mass:154.1359) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 310.213 310.213 0 CCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 310.213 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H27N3O3 BKVABDKAKQZLJF-UHFFFAOYSA-N BKVABDKAKQZLJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340281 CCMSLIB00016340281 80441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96872 0.0 7.0 0.0 310.213 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80441 1 Candidate Histidine-C10:0 (delta mass:154.1359) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 310.213 310.213 0 CCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 310.213 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H27N3O3 BKVABDKAKQZLJF-UHFFFAOYSA-N BKVABDKAKQZLJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340281 CCMSLIB00016341394 78347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968718 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78347 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 20191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968718 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20191 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 53197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968717 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53197 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00010007800 77266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968717 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77266 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00016341394 37258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968717 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37258 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00010120445 87601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9687 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87601 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00011906145 23883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968694 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23883 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00013021659 12567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968691 0.0 6.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12567 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00010107223 12383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968687 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12383 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00005788126 9425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968679 2.61622 16.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9425 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00016341394 47225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968664 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47225 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 29607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968664 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29607 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00012314397 50490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968662 0.0 12.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50490 1 Neotame ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 379.223 378.215 1 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 HLIAVLHNDJUHFG-HOTGVXAUSA-N 1 Positive MSNLIB-POSITIVE 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012314397 CCMSLIB00016341402 21002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968653 2.01647 7.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21002 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00016341402 64458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968653 2.01647 7.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64458 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00013576589 29992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968637 3.29544 17.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29992 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576589 CCMSLIB00013639083 21380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968636 4.91026 6.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21380 1 Tryptophan ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 205.097 204.23 1 73-22-3 C([C@@H](C(O)=O)N)C=1C=2C(NC1)=CC=CC2 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 1 Positive WINE-DB-ORBITRAP 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639083 CCMSLIB00013639083 19653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968636 4.91026 6.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19653 1 Tryptophan ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 205.097 204.23 1 73-22-3 C([C@@H](C(O)=O)N)C=1C=2C(NC1)=CC=CC2 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 1 Positive WINE-DB-ORBITRAP 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639083 CCMSLIB00013639083 19619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968636 4.91026 6.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19619 1 Tryptophan ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 205.097 204.23 1 73-22-3 C([C@@H](C(O)=O)N)C=1C=2C(NC1)=CC=CC2 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 1 Positive WINE-DB-ORBITRAP 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639083 CCMSLIB00013576307 74463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968631 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74463 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00003140225 35988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.968621 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_35988 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 35980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.968621 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_35980 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 35996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.968621 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_35996 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 35974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.968621 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_35974 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 35833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.968621 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_35833 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 35779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.968621 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_35779 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 35800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.968621 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_35800 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 35814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.968621 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_35814 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 35826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.968621 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_35826 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 35935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.968621 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_35935 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 35962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.968621 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_35962 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 35975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.968621 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_35975 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 35780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.968621 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_35780 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00012176429 36946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968608 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36946 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00003140080 71380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968593 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71380 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00003139932 10373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968591 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10373 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 73009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968591 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73009 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00010122199 755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968584 0.0 8.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_755 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00003135837 15480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968576 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15480 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00010120445 13606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968574 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13606 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00006123932 64614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968565 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64614 1 (�)-alpha-Bisabolol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123932 CCMSLIB00005766805 31741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968554 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31741 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013641467 8091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968549 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8091 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 39224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968549 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39224 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 8049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968549 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8049 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 38949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968549 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38949 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 39148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968549 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39148 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 39138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968549 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39138 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 8042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968549 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8042 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641011 58995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968546 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58995 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 70913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968546 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70913 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 59005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968546 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59005 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 70898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968546 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70898 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00010107223 36295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968545 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36295 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010120445 33116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96853 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33116 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00000841605 59815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968528 0.0 6.0 0.0 179.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59815 1 MassbankEU:SM821404 4-Methoxycinnamic acid|(E)-3-(4-methoxyphenyl)prop-2-enoic acid ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 179.07 0.0 1 830-09-1 COC1=CC=C(\C=C\C(O)=O)C=C1 1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ 3 Positive MASSBANKEU 179.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841605 CCMSLIB00010117503 36321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968513 3.61024 7.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36321 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00016340981 31979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96851 0.0 11.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31979 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 75915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96851 0.0 11.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75915 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00010120445 40691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968505 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40691 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016340189 48425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96849 3.50641 7.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48425 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 86298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96849 3.50641 7.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86298 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00003135837 55721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968486 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55721 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00005766805 1646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968476 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1646 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016339621 79281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968475 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79281 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 79515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968475 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79515 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 79726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968475 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79726 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 50813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968475 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50813 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 52023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968475 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52023 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 51452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968475 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51452 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 79131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968475 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79131 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 50797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968475 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50797 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 51065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968475 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51065 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 79120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968475 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79120 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00013021659 70045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968473 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70045 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00010007800 21713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968457 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21713 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010120445 65819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968451 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65819 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010107223 24352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968434 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24352 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010107223 81145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968423 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81145 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00003136460 42365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96842 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42365 1 Spectral Match to Syringaldehyde from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 183.065 182.058 1 134963 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 3 Positive GNPS-NIST14-MATCHES 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136460 CCMSLIB00000479701 86448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968419 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86448 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00003140080 29112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968413 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29112 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00013021659 2279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968413 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2279 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00013576661 23942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968412 0.0 9.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23942 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00010107223 59782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968399 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59782 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010120445 36882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968397 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36882 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010107223 38653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968388 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38653 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010107223 40103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968369 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40103 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00003135837 80753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968366 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80753 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003140080 44225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96836 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44225 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00013576307 36560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968355 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36560 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00012314397 37701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968355 0.0 12.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37701 1 Neotame ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 379.223 378.215 1 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 HLIAVLHNDJUHFG-HOTGVXAUSA-N 1 Positive MSNLIB-POSITIVE 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012314397 CCMSLIB00006679496 69169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96835 0.0 7.0 0.0 245.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69169 1 URIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037338 M+H 245.077 0.0 1 C1=CN([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)C(=O)N=C1O """InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1""" 3 positive MONA 245.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H12N2O6 DRTQHJPVMGBUCF-XVFCMESISA-N DRTQHJPVMGBUCF Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679496 CCMSLIB00010007800 13613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968348 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13613 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010103136 70462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968348 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70462 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00013576110 29626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968342 0.0 7.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29626 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 29630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968342 0.0 7.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29630 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576718 44541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968326 1.69775 13.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44541 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00010107223 72918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968307 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72918 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00016341394 2025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968296 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2025 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 58434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968296 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58434 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00013641467 373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968292 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_373 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968292 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_461 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 24081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968292 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24081 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968292 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_161 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968292 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_364 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 24133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968292 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24133 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 24074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968292 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24074 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00016339522 10847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968264 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10847 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00013576307 57572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968264 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57572 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00016339522 10780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968264 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10780 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 10791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968264 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10791 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00010107223 32296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968256 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32296 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010120445 4237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968251 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4237 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010007800 29602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968246 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29602 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00016339522 69167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968244 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69167 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 69398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968244 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69398 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 69237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968244 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69237 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00003140080 38365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968244 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38365 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00010120445 88146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968241 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88146 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013576281 16482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968236 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16482 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00006114729 75240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968228 4.1483 11.0 0.0009918213 239.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75240 1 (E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 239.091 0.0 1 COc1cc(cc(c1OC)OC)/C=C/C(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 239.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114729 CCMSLIB00013641467 58316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968226 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58316 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 49248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968226 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49248 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 58305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968226 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58305 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 49281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968226 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49281 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 58393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968226 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58393 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 58120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968226 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58120 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 49242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968226 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49242 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013576110 39186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968223 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39186 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 39189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968223 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39189 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00010113342 66134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968223 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66134 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00003137138 30966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968209 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30966 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00010107223 55512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968205 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55512 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00000479701 22037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968204 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22037 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010103137 23841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968201 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23841 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 1115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968201 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1115 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00016211548 55676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968178 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55676 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 27688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968178 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27688 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016340220 53389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968174 0.0 6.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53389 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 86823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968174 0.0 6.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86823 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00010120445 47060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968169 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47060 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010007800 5401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.968165 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5401 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010007800 66923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968165 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66923 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010107223 57737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968164 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57737 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00000479701 3663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968135 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3663 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00000479701 36858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968133 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36858 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010120445 17277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968123 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17277 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013576154 65805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968108 3.2889 6.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65805 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00005766805 8203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968103 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8203 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016341394 61836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968099 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61836 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 21275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968099 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21275 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00010103984 32128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968095 0.0 15.0 0.0 325.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32128 1 Conquinine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 325.191 0.0 1 C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 """InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1""" 3 Positive BERKELEY-LAB 325.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O2 LOUPRKONTZGTKE-UHFFFAOYSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103984 CCMSLIB00010103984 72787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968095 0.0 15.0 0.0 325.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72787 1 Conquinine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 325.191 0.0 1 C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 """InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1""" 3 Positive BERKELEY-LAB 325.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O2 LOUPRKONTZGTKE-UHFFFAOYSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103984 CCMSLIB00013576652 56526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968095 2.65565 13.0 0.0010070801 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56526 1 Neotame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 379.222 378.215 1 CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 379.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576652 CCMSLIB00013576388 37203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968094 0.0 12.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37203 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00013576231 65927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.968093 3.20613 21.0 0.0020141602 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65927 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.222 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576231 CCMSLIB00010120445 19875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968092 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19875 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 2218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96807 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2218 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016340168 82570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968063 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82570 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 82424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968063 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82424 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 82605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968063 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82605 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 48540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968063 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48540 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 48557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968063 0.0 8.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48557 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00006377676 24954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968055 3.22245 13.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24954 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377676 CCMSLIB00013640869 12748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968052 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12748 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 12911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968052 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12911 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 12984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968052 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12984 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 12945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968052 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12945 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 12620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968052 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12620 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 12696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968052 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12696 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 12690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968052 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12690 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 13072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968052 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13072 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 12937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968052 4.28244 8.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12937 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013021659 38787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968049 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38787 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00016339627 34763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968043 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34763 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 34906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968043 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34906 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 34810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968043 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34810 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 40455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968043 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40455 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 40373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968043 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40373 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 40398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968043 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40398 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016341394 18097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968042 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18097 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 80969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968042 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80969 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00003139932 19482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968027 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19482 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 77964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968027 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77964 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00013576589 22689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.968013 1.69765 16.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22689 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576589 CCMSLIB00003135367 35733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.968011 0.0 7.0 0.0 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35733 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00010120445 78631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.968005 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78631 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00000479701 38590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.968 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38590 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00006412150 31874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967999 10.95182 7.0 0.0029907227 273.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31874 1 5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 273.08 272.068 1 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive BMDMS-NP 273.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006412150 CCMSLIB00010120445 32615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967985 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32615 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00000479701 85050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967979 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85050 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00000579838 6669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967975 3.60147 20.0 0.0020141602 559.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6669 1 Atorvastatin LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 559.26 0.0 1 54810 CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1 """InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1""" 1 Positive CASMI 559.26 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H35FN2O5 XUKUURHRXDUEBC-KAYWLYCHSA-N XUKUURHRXDUEBC Organoheterocyclic compounds Pyrroles Substituted pyrroles mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579838 CCMSLIB00006123934 40483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967974 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40483 1 (�)-alpha-Bisabolol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123934 CCMSLIB00000479701 25149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967953 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25149 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010007800 62796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967943 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62796 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010007800 57091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967912 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57091 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00006582587 31518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96791 3.63471 22.0 0.001953125 537.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31518 1 Gln-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-UUPIKFERSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582587 CCMSLIB00003135837 18559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967885 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18559 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00013641467 80835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967873 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80835 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 17522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967873 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17522 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 18044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967873 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18044 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 17877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967873 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17877 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 17901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967873 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17901 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 80938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967873 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80938 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 80853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967873 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80853 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00006582151 41873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967844 0.0 24.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41873 1 Ile/Leu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27?,29-,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582151 CCMSLIB00010007800 49631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967844 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49631 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010123422 37700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967843 0.0 7.0 0.0 442.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37700 1 folic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 442.147 0.0 1 N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 """InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1""" 3 Positive BERKELEY-LAB 442.147 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H19N7O6 OVBPIULPVIDEAO-UHFFFAOYSA-N OVBPIULPVIDEAO Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123422 CCMSLIB00010007800 55902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967824 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55902 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010007800 55940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967824 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55940 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010117503 59785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967819 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59785 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00010117503 64722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967819 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64722 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00005766958 32753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967818 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32753 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013576378 55343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967817 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55343 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010120445 29337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967812 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29337 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 55326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96779 0.0 7.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55326 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00003135837 20469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967781 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20469 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00010107223 4171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967777 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4171 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010107223 35193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967748 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35193 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00013576110 37990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967746 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37990 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 37995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967746 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37995 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00012992567 49335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967711 0.0 7.0 0.0 154.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49335 1 2-Hydroxy-6-methylnicotinic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 154.05 153.043 1 Cc1ccc(C(=O)O)c(=O)[nH]1 InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11) XRIHTJYXIHOBDQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 154.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H7NO3 XRIHTJYXIHOBDQ-UHFFFAOYSA-N XRIHTJYXIHOBDQ Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012992567 CCMSLIB00013576154 3272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967711 3.2889 7.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3272 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00010107223 75060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967683 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75060 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00012176429 1094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967653 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1094 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012176429 1728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967653 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1728 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013641467 1973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967636 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1973 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 1801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967636 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1801 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 58379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967636 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58379 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 58421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967636 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58421 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 1701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967636 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1701 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 1746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967636 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1746 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 58384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967636 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58384 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 4406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967633 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4406 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 4766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967633 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4766 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 67498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967633 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67498 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 67556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967633 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67556 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 67488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967633 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67488 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 4639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967633 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4639 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 4655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967633 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4655 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 75947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967611 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75947 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 75953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967611 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75953 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 32041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967611 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32041 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 31795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967611 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31795 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 32143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967611 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32143 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 32029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967611 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32029 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 76004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967611 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76004 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00016339627 46209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96761 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46209 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96761 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46166 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 6284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96761 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6284 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 6251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96761 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6251 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 46303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96761 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46303 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00012360283 64476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967607 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64476 1 spermine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 203.223 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 PFNFFQXMRSDOHW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012360283 CCMSLIB00013641353 82175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967602 2.85872 10.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82175 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 81399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967602 2.85872 10.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81399 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 82165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967602 2.85872 10.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82165 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00006416147 83101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967585 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83101 1 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(=O)C(OC=2C=C(O)C=C(O)C12)C3=CC=C(O)C(O)=C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,15-19H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 UMVWYQXKBPJMOF-UHFFFAOYSA-N UMVWYQXKBPJMOF Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416147 CCMSLIB00013576378 73120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967572 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73120 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013641467 53128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967566 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53128 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 53177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967566 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53177 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 53121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967566 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53121 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 36963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967566 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36963 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 37141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967566 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37141 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 37219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967566 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37219 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 37132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967566 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37132 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00010007800 4408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967557 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4408 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00012176429 41875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967536 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41875 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010102896 50900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96753 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50900 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00000479701 20621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967528 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20621 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00003135837 5596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967525 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5596 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00010114140 69894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967521 3.71385 13.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69894 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00005884879 19212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967511 5.78409 6.0 0.0010070801 174.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19212 1 N-ACETYL-L-LEUCINE - 20.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 174.112 0.0 1 1188-21-2 CC(C)C[C@H](NC(C)=O)C(O)=O InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 1 Positive GNPS-LIBRARY 174.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO3 WXNXCEHXYPACJF-ZETCQYMHSA-N WXNXCEHXYPACJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884879 CCMSLIB00005884879 18729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967511 5.78409 6.0 0.0010070801 174.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18729 1 N-ACETYL-L-LEUCINE - 20.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 174.112 0.0 1 1188-21-2 CC(C)C[C@H](NC(C)=O)C(O)=O InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 1 Positive GNPS-LIBRARY 174.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO3 WXNXCEHXYPACJF-ZETCQYMHSA-N WXNXCEHXYPACJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884879 CCMSLIB00005884879 19077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967511 5.78409 6.0 0.0010070801 174.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19077 1 N-ACETYL-L-LEUCINE - 20.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 174.112 0.0 1 1188-21-2 CC(C)C[C@H](NC(C)=O)C(O)=O InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 1 Positive GNPS-LIBRARY 174.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO3 WXNXCEHXYPACJF-ZETCQYMHSA-N WXNXCEHXYPACJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884879 CCMSLIB00005884879 77833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967511 5.78409 6.0 0.0010070801 174.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77833 1 N-ACETYL-L-LEUCINE - 20.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 174.112 0.0 1 1188-21-2 CC(C)C[C@H](NC(C)=O)C(O)=O InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 1 Positive GNPS-LIBRARY 174.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO3 WXNXCEHXYPACJF-ZETCQYMHSA-N WXNXCEHXYPACJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884879 CCMSLIB00005884879 77891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967511 5.78409 6.0 0.0010070801 174.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77891 1 N-ACETYL-L-LEUCINE - 20.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 174.112 0.0 1 1188-21-2 CC(C)C[C@H](NC(C)=O)C(O)=O InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 1 Positive GNPS-LIBRARY 174.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO3 WXNXCEHXYPACJF-ZETCQYMHSA-N WXNXCEHXYPACJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884879 CCMSLIB00005884879 77576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967511 5.78409 6.0 0.0010070801 174.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77576 1 N-ACETYL-L-LEUCINE - 20.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 174.112 0.0 1 1188-21-2 CC(C)C[C@H](NC(C)=O)C(O)=O InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 1 Positive GNPS-LIBRARY 174.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO3 WXNXCEHXYPACJF-ZETCQYMHSA-N WXNXCEHXYPACJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884879 CCMSLIB00005884879 77766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967511 5.78409 6.0 0.0010070801 174.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77766 1 N-ACETYL-L-LEUCINE - 20.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 174.112 0.0 1 1188-21-2 CC(C)C[C@H](NC(C)=O)C(O)=O InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 1 Positive GNPS-LIBRARY 174.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO3 WXNXCEHXYPACJF-ZETCQYMHSA-N WXNXCEHXYPACJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884879 CCMSLIB00005884879 19350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967511 5.78409 6.0 0.0010070801 174.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19350 1 N-ACETYL-L-LEUCINE - 20.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 174.112 0.0 1 1188-21-2 CC(C)C[C@H](NC(C)=O)C(O)=O InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 1 Positive GNPS-LIBRARY 174.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO3 WXNXCEHXYPACJF-ZETCQYMHSA-N WXNXCEHXYPACJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884879 CCMSLIB00013576344 43328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967503 3.22246 14.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43328 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576344 CCMSLIB00010118269 55865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967495 0.0 6.0 0.0 266.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55865 1 2-[(4-methoxyphenyl)carbonylamino]-4-methylpentanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 266.139 0.0 1 COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 """InChI=1S/C14H19NO4/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)""" 3 Positive BERKELEY-LAB 266.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H19NO4 HHMXQTYZWQORAJ-UHFFFAOYSA-N HHMXQTYZWQORAJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptide alkaloids Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118269 CCMSLIB00010118269 55739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967495 0.0 6.0 0.0 266.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55739 1 2-[(4-methoxyphenyl)carbonylamino]-4-methylpentanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 266.139 0.0 1 COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 """InChI=1S/C14H19NO4/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)""" 3 Positive BERKELEY-LAB 266.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H19NO4 HHMXQTYZWQORAJ-UHFFFAOYSA-N HHMXQTYZWQORAJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptide alkaloids Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118269 CCMSLIB00010118269 55769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967495 0.0 6.0 0.0 266.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55769 1 2-[(4-methoxyphenyl)carbonylamino]-4-methylpentanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 266.139 0.0 1 COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 """InChI=1S/C14H19NO4/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)""" 3 Positive BERKELEY-LAB 266.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H19NO4 HHMXQTYZWQORAJ-UHFFFAOYSA-N HHMXQTYZWQORAJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptide alkaloids Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118269 CCMSLIB00010118269 55898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967495 0.0 6.0 0.0 266.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55898 1 2-[(4-methoxyphenyl)carbonylamino]-4-methylpentanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 266.139 0.0 1 COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 """InChI=1S/C14H19NO4/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)""" 3 Positive BERKELEY-LAB 266.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H19NO4 HHMXQTYZWQORAJ-UHFFFAOYSA-N HHMXQTYZWQORAJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptide alkaloids Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118269 CCMSLIB00000479701 55928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967495 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55928 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016339571 32043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967493 0.0 6.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32043 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00016339571 19862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967493 0.0 6.0 0.0 245.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19862 1 Candidate Tryptamine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.165 245.165 0 CCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339571 CCMSLIB00013641327 52207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967484 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52207 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 52120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967484 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52120 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 26885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967484 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26885 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 26551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967484 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26551 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 26705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967484 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26705 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 52031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967484 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52031 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00016341394 49117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967469 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49117 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 82206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967469 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82206 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00010103137 10342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967467 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10342 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 72652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967467 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72652 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010120445 4470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967459 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4470 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016340145 25270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967458 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25270 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 25081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967458 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25081 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 24911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967458 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24911 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 55096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967458 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55096 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 55007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967458 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55007 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 55207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967458 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55207 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016339322 61 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967455 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00010106165 62403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967449 0.0 7.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62403 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00010106165 62406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967449 0.0 7.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62406 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00016340145 86460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967448 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86460 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 86838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967448 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86838 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 86645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967448 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86645 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 6266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967448 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6266 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 6019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967448 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6019 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 6133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967448 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6133 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00013641467 53020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967434 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53020 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 53011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967434 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53011 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 53077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967434 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53077 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 59328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967434 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59328 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 59268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967434 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59268 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 59392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967434 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59392 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 59626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967434 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59626 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00005464098 36476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96742 0.0 6.0 0.0 153.041 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36476 1 XANTHINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 153.041 152.033 1 69-89-6 O=C1NC2=C(NC=N2)C(=O)N1 """InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)""" 1 Positive GNPS-MSMLS 153.041 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O2 LRFVTYWOQMYALW-UHFFFAOYSA-N LRFVTYWOQMYALW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464098 CCMSLIB00012345748 45455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967412 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45455 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00016341352 22986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967404 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22986 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 42673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967404 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42673 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00010120445 58437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967388 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58437 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013641467 30620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967366 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30620 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 68936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967366 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68936 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 30186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967366 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30186 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 68870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967366 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68870 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 30487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967366 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30487 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 68861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967366 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68861 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 30503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967366 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30503 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00005766805 6582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967354 3.33134 9.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6582 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00000221715 60685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967348 5.66367 7.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60685 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00000479701 65249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967347 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65249 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010120445 61743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967343 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61743 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010107223 38625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967337 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38625 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00006679496 50472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967336 0.0 6.0 0.0 245.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50472 1 URIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037338 M+H 245.077 0.0 1 C1=CN([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)C(=O)N=C1O """InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1""" 3 positive MONA 245.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H12N2O6 DRTQHJPVMGBUCF-XVFCMESISA-N DRTQHJPVMGBUCF Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679496 CCMSLIB00013576378 74427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967325 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74427 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010107223 53579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967324 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53579 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010107223 54722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967314 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54722 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00016211548 52788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967305 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52788 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 59689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967305 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59689 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00013576307 39420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967303 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39420 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00003137138 48119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967289 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48119 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00000479701 37313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967279 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37313 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010107223 25071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967276 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25071 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00000569952 19215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967272 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19215 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00000569952 82382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967272 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82382 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00010120445 48343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967269 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48343 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013576351 56704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967261 0.0 17.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56704 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00010120445 24484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967257 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24484 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010107223 48514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96725 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48514 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010107223 13592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967249 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13592 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010107223 34368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967238 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34368 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00005788012 50401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967237 7.8347 10.0 0.0020141602 257.08 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50401 1 Dihydrodaidzein LC-ESI qTof Commercial Pieter C Dorrestein amcaraballor M+H 257.082 256.073 1 17238-05-0 C1C(C(=O)C2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2 3 Positive GNPS-LIBRARY 257.082 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12O4 JHYXBPPMXZIHKG-UHFFFAOYSA-N JHYXBPPMXZIHKG Phenylpropanoids and polyketides Isoflavonoids Isoflavans Isoflavonoids Isoflavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788012 CCMSLIB00013641046 28902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967231 0.0 9.0 0.0 324.217 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28902 1 3-hydroxydecanoyl dopamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 324.217 323.21 1 CCCCCCCC(O)CC(=O)NCCc1ccc(O)c(O)c1 """InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-15(20)13-18(23)19-11-10-14-8-9-16(21)17(22)12-14/h8-9,12,15,20-22H,2-7,10-11,13H2,1H3,(H,19,23)""" """InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-15(20)13-18(23)19-11-10-14-8-9-16(21)17(22)12-14/h8-9,12,15,20-22H,2-7,10-11,13H2,1H3,(H,19,23) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 324.217 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H29NO4 LAYJELKPGUNWME-UHFFFAOYSA-N LAYJELKPGUNWME Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641046 CCMSLIB00013641046 28908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967231 0.0 9.0 0.0 324.217 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28908 1 3-hydroxydecanoyl dopamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 324.217 323.21 1 CCCCCCCC(O)CC(=O)NCCc1ccc(O)c(O)c1 """InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-15(20)13-18(23)19-11-10-14-8-9-16(21)17(22)12-14/h8-9,12,15,20-22H,2-7,10-11,13H2,1H3,(H,19,23)""" """InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-15(20)13-18(23)19-11-10-14-8-9-16(21)17(22)12-14/h8-9,12,15,20-22H,2-7,10-11,13H2,1H3,(H,19,23) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 324.217 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H29NO4 LAYJELKPGUNWME-UHFFFAOYSA-N LAYJELKPGUNWME Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641046 CCMSLIB00016341359 75741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967231 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75741 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 31669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967231 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31669 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016339522 51777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967228 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51777 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 51816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967228 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51816 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00013576194 61014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967227 0.0 10.0 0.0 198.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61014 1 fructose (known structural isomers: 6; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.097 180.063 1 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576194 CCMSLIB00013576194 61024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967227 0.0 10.0 0.0 198.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61024 1 fructose (known structural isomers: 6; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.097 180.063 1 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576194 CCMSLIB00010120445 2498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96722 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2498 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010103137 47020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967211 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47020 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 29215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967211 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29215 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00013641467 3184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96721 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3184 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 3236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96721 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3236 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 44199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96721 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44199 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 44095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96721 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44095 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 44108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96721 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44108 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 43908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96721 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43908 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 3192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96721 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3192 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00010120445 31465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967178 2.57378 7.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31465 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 8557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967178 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8557 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016211542 74 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967169 1.85145 11.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_74 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00016211542 81764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967169 1.85145 11.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81764 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00013641467 13388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967164 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13388 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 13469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967164 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13469 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 13362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967164 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13362 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 1284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967164 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1284 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 1308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967164 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1308 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 13340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967164 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13340 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 1280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967164 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1280 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00016352277 55627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96716 4.07451 8.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55627 1 Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.166 246.158 1 2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 CC(=O)CC(C)N[C@@H](CCC(O)CN)C(=O)O InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-10(11(16)17)4-3-9(15)6-12/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-6-9(15)3-4-10(12)11(16)17/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O4 FIKPWMYKRVSYDT-GDRRJGKNSA-N FIKPWMYKRVSYDT Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352277 CCMSLIB00010103137 6301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967158 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6301 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 86886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967158 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86886 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010120445 43532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967153 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43532 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00012992567 18220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96715 0.0 7.0 0.0 154.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18220 1 2-Hydroxy-6-methylnicotinic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 154.05 153.043 1 Cc1ccc(C(=O)O)c(=O)[nH]1 InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11) XRIHTJYXIHOBDQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 154.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H7NO3 XRIHTJYXIHOBDQ-UHFFFAOYSA-N XRIHTJYXIHOBDQ Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012992567 CCMSLIB00016340264 20944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967146 0.0 12.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20944 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 61835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967146 0.0 12.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61835 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 61231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967146 0.0 12.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61231 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00010120445 16459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967142 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16459 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013576351 50014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967135 0.0 15.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50014 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00010007800 37689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967132 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37689 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00016341352 30777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96713 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30777 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 46781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96713 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46781 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00013576563 44181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967114 0.0 9.0 0.0 279.232 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44181 1 gamma-Linolenic acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 279.232 278.225 1 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576563 CCMSLIB00003135367 47103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967088 0.0 6.0 0.0 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47103 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00013576734 3081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967076 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3081 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00016340998 4630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967069 2.43945 12.0 0.0009765625 400.322 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4630 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 4563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967069 2.43945 12.0 0.0009765625 400.322 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4563 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016341394 3253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967065 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3253 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 44243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.967065 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44243 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341133 30677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967059 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30677 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 30022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967059 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30022 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 30130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967059 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30130 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00013576344 55301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967048 3.22246 14.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55301 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576344 CCMSLIB00016341352 58377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967045 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58377 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 1829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967045 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1829 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00010120445 20051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967043 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20051 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00003138626 37612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967042 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37612 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 33197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967042 0.0 8.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33197 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00000842020 37598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967023 0.0 7.0 0.0 288.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37598 1 MassbankEU:SM876702 Lauryl diethanolamide|N,N-bis(2-hydroxyethyl)dodecanamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 288.253 0.0 1 120-40-1 CCCCCCCCCCCC(=O)N(CCO)CCO 1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 3 Positive MASSBANKEU 288.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842020 CCMSLIB00000842020 33160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967023 0.0 7.0 0.0 288.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33160 1 MassbankEU:SM876702 Lauryl diethanolamide|N,N-bis(2-hydroxyethyl)dodecanamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 288.253 0.0 1 120-40-1 CCCCCCCCCCCC(=O)N(CCO)CCO 1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 3 Positive MASSBANKEU 288.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842020 CCMSLIB00000842020 33022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967023 0.0 7.0 0.0 288.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33022 1 MassbankEU:SM876702 Lauryl diethanolamide|N,N-bis(2-hydroxyethyl)dodecanamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 288.253 0.0 1 120-40-1 CCCCCCCCCCCC(=O)N(CCO)CCO 1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 3 Positive MASSBANKEU 288.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842020 CCMSLIB00000842020 32993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967023 0.0 7.0 0.0 288.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32993 1 MassbankEU:SM876702 Lauryl diethanolamide|N,N-bis(2-hydroxyethyl)dodecanamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 288.253 0.0 1 120-40-1 CCCCCCCCCCCC(=O)N(CCO)CCO 1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 3 Positive MASSBANKEU 288.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842020 CCMSLIB00016341394 16191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.967022 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16191 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 83693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.967022 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83693 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016340264 1199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.967016 0.0 12.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1199 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 13446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967016 0.0 12.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13446 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 13421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967016 0.0 12.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13421 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00010107223 70033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.967015 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70033 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00013641467 30758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966987 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30758 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 9087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966987 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9087 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 9103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966987 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9103 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 8828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966987 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8828 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 30818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966987 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30818 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 9218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966987 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9218 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 30750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966987 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30750 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013576307 48114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966984 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48114 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00010107223 66931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966976 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66931 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00016341390 38879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96697 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38879 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 7896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96697 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7896 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00010122199 36355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966967 0.0 8.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36355 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00010122197 37948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966964 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37948 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00016341352 67115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966963 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67115 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 87922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966963 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87922 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00013641467 51570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96696 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51570 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 79807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96696 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79807 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 51531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96696 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51531 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 51489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96696 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51489 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 51735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96696 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51735 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 79758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96696 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79758 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 79763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96696 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79763 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00005764095 56608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966953 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56608 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00005765229 70772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96695 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70772 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00010103136 58443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966933 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58443 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00013641467 82163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966919 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82163 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 49096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966919 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49096 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 49034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966919 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49034 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 82056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966919 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82056 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 49040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966919 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49040 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 82065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966919 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82065 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 81815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966919 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81815 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00010119829 84127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966917 0.0 7.0 0.0 252.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84127 1 (2S)-2-(phenylcarbonylamino)pentanedioic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 252.087 0.0 1 O=C(O)CCC(N=C(O)c1ccccc1)C(=O)O """InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1""" 3 Positive BERKELEY-LAB 252.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO5 LPJXPACOXRZCCP-UHFFFAOYSA-N LPJXPACOXRZCCP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119829 CCMSLIB00005463721 2550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966916 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2550 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00016340189 19868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966885 3.50641 7.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19868 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00011434818 86964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966882 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86964 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 53648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966882 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53648 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 87011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966882 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87011 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 53727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966882 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53727 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 86935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966882 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86935 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 53604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966882 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53604 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00010107223 67525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966881 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67525 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00005788126 42657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966875 0.0 17.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42657 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00006454147 85486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966865 3.41175 13.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85486 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454147 CCMSLIB00010116559 70028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966859 0.0 8.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70028 1 naringenin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 273.076 0.0 1 O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 """InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2""" 3 Positive BERKELEY-LAB 273.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116559 CCMSLIB00013576296 84723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96684 0.0 10.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84723 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00013576110 39360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966839 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39360 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 39363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966839 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39363 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00006452087 49516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966833 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49516 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00010118241 53100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966825 4.57518 10.0 0.0010070801 220.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53100 1 D-pantothenic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 220.118 0.0 1 CC(C)(CO)C(O)C(O)=NCCC(=O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 Positive BERKELEY-LAB 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118241 CCMSLIB00013576351 53 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9668 0.0 14.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016343993 67585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966799 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67585 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00010117503 52524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966797 0.0 6.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52524 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00010117503 52527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966797 0.0 6.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52527 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00016340768 57068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966786 0.0 6.0 0.0 388.357 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57068 1 Candidate 2-phenethylamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 388.357 388.357 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1ccccc1 InChI=1S/C26H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27-24-23-25-20-17-16-18-21-25/h16-18,20-21H,2-15,19,22-24H2,1H3,(H,27,28) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 388.357 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H45NO JSQYZHUPJQWKBQ-UHFFFAOYSA-N JSQYZHUPJQWKBQ Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340768 CCMSLIB00013641467 55490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96674 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55490 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 24475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96674 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24475 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 24466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96674 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24466 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 24269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96674 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24269 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 55442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96674 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55442 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 24559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96674 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24559 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 55448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96674 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55448 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00010117503 53991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966736 3.61024 7.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53991 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00010117503 85207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966728 3.61024 8.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85207 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00013576461 22637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966728 2.19306 13.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22637 1 Advantame (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576461 CCMSLIB00010113342 32902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966711 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32902 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 32874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966711 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32874 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00012176429 66850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966698 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66850 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006402264 40476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966693 0.0 13.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40476 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402264 CCMSLIB00006454115 66393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966676 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66393 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00005463721 40086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966673 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40086 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00016341140 52745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966667 2.36763 9.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52745 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 59741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966667 2.36763 9.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59741 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00005726579 35 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966654 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 81630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966654 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81630 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 81621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966654 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81621 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 81624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966654 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81624 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 88293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966654 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88293 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00016341352 31870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966651 0.0 9.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31870 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 19854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966651 0.0 9.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19854 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00010120445 54458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966644 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54458 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010107223 85944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966639 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85944 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00013641467 61379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96663 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61379 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 21187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96663 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21187 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00012314397 86644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96663 0.0 12.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86644 1 Neotame ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 379.223 378.215 1 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 HLIAVLHNDJUHFG-HOTGVXAUSA-N 1 Positive MSNLIB-POSITIVE 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012314397 CCMSLIB00013641467 21178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96663 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21178 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 61671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96663 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61671 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 61786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96663 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61786 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 61655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96663 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61655 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 21250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96663 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21250 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00010103137 61168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966607 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61168 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 20905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966607 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20905 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00006117253 74483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966605 4.09644 6.0 0.0009918213 242.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74483 1 Mefenamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 242.118 0.0 1 Cc1cccc(c1C)Nc2ccccc2C(=O)O InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 242.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117253 CCMSLIB00000479701 69573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966588 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69573 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576349 12346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966582 0.0 13.0 0.0 967.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12346 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576349 CCMSLIB00010122197 49840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966574 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49840 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00003135837 17276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966541 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17276 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00013576281 25177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966525 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25177 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00016341394 33820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966521 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33820 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 45486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966521 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45486 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341390 37933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966512 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37933 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 46262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966512 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46262 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00010120445 2581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966488 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2581 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00003135367 38147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966483 0.0 7.0 0.0 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38147 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00006117982 39795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966475 0.0 10.0 0.0 369.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39795 1 Curcumin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 369.134 0.0 1 COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117982 CCMSLIB00006117982 40548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966475 0.0 10.0 0.0 369.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40548 1 Curcumin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 369.134 0.0 1 COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117982 CCMSLIB00016340998 32021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966473 0.0 12.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32021 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 31947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966473 0.0 12.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31947 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 31879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966473 0.0 12.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31879 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00010120445 62304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966472 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62304 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00005764095 3560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96647 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3560 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00000479701 32233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966469 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32233 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00003135837 4127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966457 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4127 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00000479701 86410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966433 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86410 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341394 41756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966431 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41756 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 68140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966431 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68140 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00003139932 23834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966429 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23834 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 1107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966429 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1107 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00012320821 84637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966404 2.42545 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84637 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 84647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966404 2.42545 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84647 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 84633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966404 2.42545 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84633 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 84651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966404 2.42545 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84651 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 84629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966404 2.42545 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84629 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 84649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966404 2.42545 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84649 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 84645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966404 2.42545 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84645 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 84643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966404 2.42545 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84643 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 84641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966404 2.42545 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84641 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 84639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966404 2.42545 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84639 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 84653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966404 2.42545 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84653 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 84657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966404 2.42545 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84657 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 84635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966404 2.42545 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84635 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 84655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966404 2.42545 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84655 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00006454115 1318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966402 0.0 15.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1318 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00010106165 6745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966388 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6745 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00005766805 77171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966381 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77171 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005463721 9738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966379 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_9738 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00010120445 33169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966375 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33169 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 37602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966375 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37602 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016339522 296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966359 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_296 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966359 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_422 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966359 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_325 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00003137138 58059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966355 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58059 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00016340153 18777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966345 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18777 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 18871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966345 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18871 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 80291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966345 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80291 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 80435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966345 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80435 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 80239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966345 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80239 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 19127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966345 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19127 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016211548 10639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966334 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10639 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 72697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966334 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72697 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00000479701 12569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966298 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12569 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576481 4579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.966295 5.75083 7.0 0.0010070801 175.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4579 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00016341394 9270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96629 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9270 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 30842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96629 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30842 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00000479701 22036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966288 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22036 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016340189 38162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966266 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38162 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 46637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966266 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46637 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00003136543 85668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966238 1.2415 6.0 0.0009765625 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85668 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.599 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136543 CCMSLIB00003136543 85667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966238 1.2415 6.0 0.0009765625 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85667 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.599 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136543 CCMSLIB00010120445 79008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.966238 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79008 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00003136543 85670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966238 1.2415 6.0 0.0009765625 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85670 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.599 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136543 CCMSLIB00003136543 85666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966238 1.2415 6.0 0.0009765625 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85666 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.599 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136543 CCMSLIB00003136543 85669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966238 1.2415 6.0 0.0009765625 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85669 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.599 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136543 CCMSLIB00003136543 85665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966238 1.2415 6.0 0.0009765625 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85665 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.599 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136543 CCMSLIB00010007800 64721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966216 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64721 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010007800 59784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966216 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59784 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00005760859 5560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966212 0.0 6.0 0.0 233.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5560 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00000479701 50109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966202 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50109 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010007800 16626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966199 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16626 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00003137311 6133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.966191 9.03083 7.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_6133 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 6452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.966191 9.03083 7.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_6452 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 6909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.966191 9.03083 7.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_6909 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 7189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.966191 9.03083 7.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_7189 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 5960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.966191 9.03083 7.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5960 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 7337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.966191 9.03083 7.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_7337 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00010117503 34868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966184 0.0 7.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34868 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00010117503 34867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966184 0.0 7.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34867 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00013639037 64315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966145 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64315 1 Naringenin ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 273.075 272.25 1 67604-48-2 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive WINE-DB-ORBITRAP 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639037 CCMSLIB00005726579 47194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966142 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47194 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 29437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966142 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29437 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 47143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966142 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47143 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 29076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966142 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29076 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 29537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966142 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29537 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00012176429 25418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966125 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25418 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00000479701 25970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966121 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25970 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00003135367 83117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966101 2.57378 6.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83117 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00013641467 84555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9661 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84555 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 84598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9661 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84598 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 2889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9661 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2889 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 3030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9661 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3030 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 3024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9661 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3024 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 84560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9661 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84560 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 3095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9661 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3095 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00010113342 32901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966057 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32901 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 32873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966057 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32873 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00003140080 23640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966056 5.50058 8.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23640 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00000569952 68525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966055 3.87076 8.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68525 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00013576700 70840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966028 73.12032 6.0 0.01499939 205.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70840 1 Psilocin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.133 204.126 1 CN(C)CCC1=CNC2=C1C(=CC=C2)O InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3 InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.133 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H16N2O SPCIYGNTAMCTRO-UHFFFAOYSA-N SPCIYGNTAMCTRO Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576700 CCMSLIB00013576700 70809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.966028 73.12032 6.0 0.01499939 205.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70809 1 Psilocin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.133 204.126 1 CN(C)CCC1=CNC2=C1C(=CC=C2)O InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3 InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.133 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H16N2O SPCIYGNTAMCTRO-UHFFFAOYSA-N SPCIYGNTAMCTRO Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576700 CCMSLIB00000479701 3664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966022 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3664 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016340264 31983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966014 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31983 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 31912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.966014 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31912 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 19755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.966014 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19755 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00000479701 81091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.966001 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81091 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576110 56644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965978 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56644 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 56639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965978 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56639 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00010120445 31040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965977 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31040 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00000479701 5358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965972 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5358 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00012314397 74547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965971 0.0 12.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74547 1 Neotame ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 379.223 378.215 1 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 HLIAVLHNDJUHFG-HOTGVXAUSA-N 1 Positive MSNLIB-POSITIVE 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012314397 CCMSLIB00010103137 42504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965969 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42504 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 23512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965969 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23512 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00006118001 16463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965962 2.01293 18.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16463 1 Tauroursodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118001 CCMSLIB00006437754 33548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965917 0.0 13.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33548 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00006452087 43558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96589 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43558 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00016211583 20045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965888 0.0 12.0 0.0 369.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20045 1 curcumine [CCS=203.6671142578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 369.134 368.126 1 O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211583 CCMSLIB00016211583 29512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965888 0.0 12.0 0.0 369.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29512 1 curcumine [CCS=203.6671142578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 369.134 368.126 1 O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211583 CCMSLIB00000569952 29965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965878 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29965 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00000569952 59058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965878 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59058 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00004693658 12576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965875 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12576 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 2020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965875 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2020 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00013021659 65247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965873 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65247 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00003137138 48550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965871 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48550 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00003138714 43274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96585 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43274 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00016341140 44881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965847 0.0 9.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44881 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 55696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965847 0.0 9.0 0.0 425.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55696 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00013576740 70801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965846 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70801 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00011434849 80685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80685 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17540 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17853 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17872 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80657 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17622 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17675 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17398 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17703 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80790 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80734 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80819 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80831 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80636 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80560 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17578 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17806 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965832 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80714 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00010120445 53181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965825 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53181 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00003140225 47269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965825 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47269 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00006114527 24563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965825 2.01293 19.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24563 1 Taurodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114527 CCMSLIB00003140225 48254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965825 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48254 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 48154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965825 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48154 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 48094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965825 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48094 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 47187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965825 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47187 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 47085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965825 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47085 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 47370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965825 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47370 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 47326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965825 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47326 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 47841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965825 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47841 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 48010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965825 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48010 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 47080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965825 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47080 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00006114527 40087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965825 2.01293 19.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40087 1 Taurodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114527 CCMSLIB00003140225 48230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965825 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48230 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 48093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965825 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48093 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00013576281 77540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965821 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77540 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576491 74415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965819 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74415 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00016341390 48046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965819 0.0 9.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48046 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 86166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965819 0.0 9.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86166 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00013576644 60657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965816 3.57616 10.0 0.0009765625 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60657 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00010136614 40608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965809 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40608 1 spermine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 203.223 202.216 1 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" PFNFFQXMRSDOHW-UHFFFAOYSA-N 3 Positive MCE-DRUG 203.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136614 CCMSLIB00013576281 43272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965808 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43272 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576248 9715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965808 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9715 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 9717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965808 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9717 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00016339322 61500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965805 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61500 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016339322 13509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965805 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13509 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00003137372 10107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965803 0.0 9.0 0.0 213.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10107 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 213.148 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 213.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137372 CCMSLIB00013576589 57071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965801 1.69765 18.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57071 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576589 CCMSLIB00016340189 13443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965794 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13443 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 61458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965794 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61458 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00000479701 68960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965792 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68960 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00011434849 69015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69015 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 68776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68776 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 86001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86001 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69287 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69071 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69100 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 68933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68933 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69223 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69302 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 86075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86075 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85979 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 86118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86118 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 68972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68972 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85917 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85947 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85806 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85895 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 86131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965789 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86131 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00010107223 81826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965782 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81826 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010120445 16647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965766 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16647 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016341394 27848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965749 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27848 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 39149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965749 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39149 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00012278837 56525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965748 0.0 8.0 0.0 284.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56525 1 36417-86-4 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.128 283.121 1 O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)cc1 InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+ RXGUTQNKCXHALN-BJMVGYQFSA-N 1 Positive MSNLIB-POSITIVE 284.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H17NO3 RXGUTQNKCXHALN-BJMVGYQFSA-N RXGUTQNKCXHALN Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012278837 CCMSLIB00003135367 32461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965698 0.0 6.0 0.0 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32461 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00016353674 68247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965653 0.0 8.0 0.0 316.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68247 1 2-phenylglycine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 316.117 315.111 1 p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1202 O=C(O)C(Cc1ccc(O)cc1)NC(C(=O)O)c1ccccc1 InChI=1S/C17H17NO5/c19-13-8-6-11(7-9-13)10-14(16(20)21)18-15(17(22)23)12-4-2-1-3-5-12/h1-9,14-15,18-19H,10H2,(H,20,21)(H,22,23) 1 Positive GNPS-ALKYLAMINES-LIBRARY 316.117 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H17NO5 ZMRWHIGBHMBVSU-UHFFFAOYSA-N ZMRWHIGBHMBVSU Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016353674 CCMSLIB00016353674 68252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965653 0.0 8.0 0.0 316.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68252 1 2-phenylglycine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 316.117 315.111 1 p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1202 O=C(O)C(Cc1ccc(O)cc1)NC(C(=O)O)c1ccccc1 InChI=1S/C17H17NO5/c19-13-8-6-11(7-9-13)10-14(16(20)21)18-15(17(22)23)12-4-2-1-3-5-12/h1-9,14-15,18-19H,10H2,(H,20,21)(H,22,23) 1 Positive GNPS-ALKYLAMINES-LIBRARY 316.117 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H17NO5 ZMRWHIGBHMBVSU-UHFFFAOYSA-N ZMRWHIGBHMBVSU Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016353674 CCMSLIB00016339730 72775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965645 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72775 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 72630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965645 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72630 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 10789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965645 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10789 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 10557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965645 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10557 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00003137311 15874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965639 6.08199 7.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15874 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 15933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965639 6.08199 7.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15933 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 16019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965639 6.08199 7.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16019 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 16165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965639 6.08199 7.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16165 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 16250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965639 6.08199 7.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16250 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 16309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965639 6.08199 7.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16309 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00016341394 46784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965635 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46784 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 38240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965635 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38240 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341386 13406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965626 0.0 6.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13406 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 1247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965626 0.0 6.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1247 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00003135364 88093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965611 4.0124 9.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88093 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 88097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965611 4.0124 9.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88097 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 88123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965611 4.0124 9.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88123 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 88142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965611 4.0124 9.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88142 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 88144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965611 4.0124 9.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88144 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 88125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965611 4.0124 9.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88125 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 88127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965611 4.0124 9.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88127 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 88129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965611 4.0124 9.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88129 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 88099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965611 4.0124 9.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88099 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 88095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965611 4.0124 9.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88095 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00004693658 22038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965594 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22038 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00016340189 42684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96558 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42684 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 23004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96558 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23004 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00000479701 61759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965573 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61759 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341394 76374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965555 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76374 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 76208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965555 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76208 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00006402323 73857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965549 3.41175 12.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73857 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402323 CCMSLIB00000579838 85388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965526 1.74617 19.0 0.0009765625 559.261 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85388 1 Atorvastatin LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 559.26 0.0 1 54810 CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1 """InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1""" 1 Positive CASMI 559.26 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H35FN2O5 XUKUURHRXDUEBC-KAYWLYCHSA-N XUKUURHRXDUEBC Organoheterocyclic compounds Pyrroles Substituted pyrroles mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579838 CCMSLIB00006582245 38015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965511 0.0 19.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38015 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00010107223 75363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965489 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75363 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00011906145 2982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965488 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2982 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906145 CCMSLIB00016341352 38141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965484 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38141 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 46604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965484 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46604 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00006680117 83994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965476 0.0 22.0 0.0 466.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83994 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037407 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680117 CCMSLIB00006680117 20267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965476 0.0 22.0 0.0 466.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20267 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037407 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680117 CCMSLIB00000578853 62505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965458 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62505 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00012869686 71060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965451 0.0 6.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71060 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869686 CCMSLIB00005464417 32890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965445 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32890 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00016341352 78244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965414 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78244 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 19994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965414 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19994 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00005766958 41822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965413 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41822 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00000221715 76285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965413 5.66367 6.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76285 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00013576307 21083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965411 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21083 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00006680077 32879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965398 0.0 13.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32879 1 N-ACETYLNEURAMINATE ESI Orbitrap isolated MoNA MoNA:MoNA037098 M+H 310.113 0.0 1 C/C(=N/[C@@H]1[C@H](CC(C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)/O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 positive MONA 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680077 CCMSLIB00006680077 32860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965398 0.0 13.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32860 1 N-ACETYLNEURAMINATE ESI Orbitrap isolated MoNA MoNA:MoNA037098 M+H 310.113 0.0 1 C/C(=N/[C@@H]1[C@H](CC(C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)/O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 positive MONA 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680077 CCMSLIB00013576644 22828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965343 0.0 7.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22828 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00013641467 68125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965343 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68125 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 41720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965343 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41720 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 68084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965343 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68084 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 68091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965343 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68091 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 41647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965343 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41647 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 41459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965343 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41459 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 41636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965343 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41636 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00010120445 43711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965327 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43711 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010107223 55369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965291 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55369 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00013576229 87664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965272 3.29544 18.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87664 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00016341151 41619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965264 0.0 8.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41619 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 68074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965264 0.0 8.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68074 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016339522 2049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965254 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2049 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 2018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965254 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2018 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00010113342 23904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965246 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23904 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 23873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965246 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23873 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00013576378 65109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965232 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65109 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00006114527 2936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965224 2.01293 19.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2936 1 Taurodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114527 CCMSLIB00013576110 2036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965214 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2036 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 2040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965214 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2040 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576589 70704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965202 3.29544 18.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70704 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576589 CCMSLIB00013576378 76793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965194 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76793 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576281 65930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965169 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65930 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00005726579 26889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965156 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26889 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 52242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965156 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52242 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 26655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965156 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26655 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 26890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965156 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26890 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 52220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965156 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52220 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00016341286 30593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965155 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30593 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 8791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965155 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8791 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00010114140 15797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965142 3.71385 11.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15797 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00005726868 15496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965139 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15496 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00005726868 15509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965139 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15509 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00005726868 12281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965139 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12281 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00013576671 58054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965138 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58054 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013576346 20179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965134 3.22246 13.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20179 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00010120445 31105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965126 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31105 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016211548 86887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965126 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86887 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 53510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965126 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53510 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00010120445 43902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965118 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43902 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00011435744 69532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965102 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69532 1 GABA-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 270.206 269.199 1 O=C(NCCCC(O)=O)CCCCCCCCC=C InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2H,1,3-13H2,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H27NO3 XPHSWVXMRJPFSN-UHFFFAOYSA-N XPHSWVXMRJPFSN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435744 CCMSLIB00011435744 68080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965102 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68080 1 GABA-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 270.206 269.199 1 O=C(NCCCC(O)=O)CCCCCCCCC=C InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2H,1,3-13H2,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H27NO3 XPHSWVXMRJPFSN-UHFFFAOYSA-N XPHSWVXMRJPFSN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435744 CCMSLIB00011435744 85515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965102 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85515 1 GABA-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 270.206 269.199 1 O=C(NCCCC(O)=O)CCCCCCCCC=C InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2H,1,3-13H2,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H27NO3 XPHSWVXMRJPFSN-UHFFFAOYSA-N XPHSWVXMRJPFSN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435744 CCMSLIB00011435744 86280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965102 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86280 1 GABA-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 270.206 269.199 1 O=C(NCCCC(O)=O)CCCCCCCCC=C InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2H,1,3-13H2,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H27NO3 XPHSWVXMRJPFSN-UHFFFAOYSA-N XPHSWVXMRJPFSN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435744 CCMSLIB00011435744 68620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.965102 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68620 1 GABA-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 270.206 269.199 1 O=C(NCCCC(O)=O)CCCCCCCCC=C InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2H,1,3-13H2,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H27NO3 XPHSWVXMRJPFSN-UHFFFAOYSA-N XPHSWVXMRJPFSN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435744 CCMSLIB00010103137 79618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965096 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79618 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 6558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965096 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6558 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00011434818 81783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965087 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81783 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 37 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965087 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 88253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965087 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88253 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 81709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965087 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81709 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 88290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965087 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88290 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00003137311 17146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965086 6.08199 7.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_17146 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 17474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965086 6.08199 7.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_17474 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 17601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965086 6.08199 7.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_17601 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 17284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965086 6.08199 7.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_17284 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 17662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965086 6.08199 7.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_17662 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 17074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.965086 6.08199 7.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_17074 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00005733063 22928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965084 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22928 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00000569952 19688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965084 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19688 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00013641467 76349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965063 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76349 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 76285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965063 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76285 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 76274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965063 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76274 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 75896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965063 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75896 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 76139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965063 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76139 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 75844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965063 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75844 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 75946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965063 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75946 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00003135367 69994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965054 2.57378 6.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69994 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00006680077 80996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965038 0.0 13.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80996 1 N-ACETYLNEURAMINATE ESI Orbitrap isolated MoNA MoNA:MoNA037098 M+H 310.113 0.0 1 C/C(=N/[C@@H]1[C@H](CC(C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)/O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 positive MONA 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680077 CCMSLIB00010122197 70678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965036 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70678 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576229 37801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965035 1.69765 18.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37801 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013583087 87803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.965023 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87803 1 CITRULLINE ESI Orbitrap Commercial Aron David Hattan M+Na 198.085 175.096 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 1 Positive GNPS-LIBRARY 198.085 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583087 CCMSLIB00000479701 29829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96502 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29829 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341390 61302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.965016 2.08319 8.0 0.0010070801 483.432 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61302 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016340264 67200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965016 0.0 12.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67200 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 87818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.965016 0.0 12.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87818 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00010103137 35725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965016 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35725 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00016341390 13222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965016 2.08319 8.0 0.0010070801 483.432 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13222 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016340264 66940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.965016 0.0 12.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66940 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00010107223 5571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964979 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5571 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00003140080 39367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964962 0.0 8.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39367 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00016340145 46141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964941 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46141 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 45718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964941 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45718 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 30245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964941 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30245 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 30429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964941 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30429 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 30330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964941 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30330 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 45906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964941 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45906 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016341286 68665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964933 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68665 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 30153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964933 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30153 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00000578853 69531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964923 0.0 11.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69531 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00006416147 42895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964915 0.0 12.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42895 1 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(=O)C(OC=2C=C(O)C=C(O)C12)C3=CC=C(O)C(O)=C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,15-19H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 UMVWYQXKBPJMOF-UHFFFAOYSA-N UMVWYQXKBPJMOF Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416147 CCMSLIB00010007800 31665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964907 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31665 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00010106165 38398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964875 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38398 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00010120445 12447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964874 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12447 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00006454115 21859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964872 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21859 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00003140080 76266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964867 5.50058 8.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76266 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00012345748 68792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964866 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68792 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 68812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964866 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68812 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 68794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964866 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68794 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 68798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964866 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68798 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 68796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964866 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68796 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 68806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964866 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68806 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00013576189 6572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964865 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6572 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00000479701 54346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964834 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54346 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341352 68082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964824 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68082 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 41634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964824 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41634 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00006679339 43341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964808 0.0 7.0 0.0 153.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43341 1 XYLITOL ESI Orbitrap isolated MoNA MoNA:MoNA037087 M+H 153.076 0.0 1 C([C@@H](C([C@@H](CO)O)O)O)O """InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?""" 3 positive MONA 153.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H12O5 HEBKCHPVOIAQTA-NGQZWQHPSA-N HEBKCHPVOIAQTA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679339 CCMSLIB00010120445 60518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964789 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60518 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013576591 65907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964787 1.55448 20.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65907 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00005766805 27554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964787 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27554 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00012176429 1560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964787 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1560 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012345748 58072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964783 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58072 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 58078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964783 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58078 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 58068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964783 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58068 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 58082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964783 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58082 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 58066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964783 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58066 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 58070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964783 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58070 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00003137402 5749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964782 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5749 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00000479701 62654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96478 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62654 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010120445 79909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964775 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79909 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013021659 10608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964773 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10608 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00011434986 46292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964768 0.0 11.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46292 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00000479701 45190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964751 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45190 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010120445 15586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96475 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15586 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00003137247 70041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964748 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70041 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00005766805 7722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964743 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7722 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013576231 57512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964742 3.20613 21.0 0.0020141602 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57512 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.222 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576231 CCMSLIB00016341286 67974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964738 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67974 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 41430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964738 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41430 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00000479701 54831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964736 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54831 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576110 44204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964718 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44204 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 44211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964718 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44211 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00016340168 19661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964711 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19661 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 31922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964711 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31922 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 19653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964711 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19653 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 31989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964711 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31989 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 32082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964711 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32082 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00013576591 54916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964709 1.55448 19.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54916 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00010113342 84254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964704 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84254 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00006454115 14818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964697 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14818 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00016339638 57889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964691 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_57889 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 52721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964691 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52721 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 58579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964691 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58579 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 57956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964691 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_57956 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 52443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964691 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52443 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 52408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964691 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52408 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00006680077 41920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964676 0.0 13.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41920 1 N-ACETYLNEURAMINATE ESI Orbitrap isolated MoNA MoNA:MoNA037098 M+H 310.113 0.0 1 C/C(=N/[C@@H]1[C@H](CC(C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)/O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 positive MONA 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680077 CCMSLIB00006680077 41908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964676 0.0 13.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41908 1 N-ACETYLNEURAMINATE ESI Orbitrap isolated MoNA MoNA:MoNA037098 M+H 310.113 0.0 1 C/C(=N/[C@@H]1[C@H](CC(C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)/O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 positive MONA 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680077 CCMSLIB00010122197 72538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96467 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72538 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00010113342 23903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964661 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23903 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 23872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964661 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23872 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00012992567 78115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964654 0.0 6.0 0.0 154.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78115 1 2-Hydroxy-6-methylnicotinic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 154.05 153.043 1 Cc1ccc(C(=O)O)c(=O)[nH]1 InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11) XRIHTJYXIHOBDQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 154.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H7NO3 XRIHTJYXIHOBDQ-UHFFFAOYSA-N XRIHTJYXIHOBDQ Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012992567 CCMSLIB00013576378 66220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964614 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66220 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010120445 40947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964605 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40947 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 44500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964605 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44500 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 44486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964605 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44486 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 44480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964605 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44480 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 44530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964605 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44530 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 44539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964605 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44539 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 40770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964605 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40770 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 40819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964605 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40819 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 40774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964605 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40774 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 40779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964605 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40779 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 40817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964605 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40817 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 40925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964605 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40925 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010124514 83619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964601 0.0 14.0 0.0 305.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83619 1 2-(3-carboxypropanoylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 305.113 0.0 1 O=C(O)CCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H16N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)""" 3 Positive BERKELEY-LAB 305.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H16N2O5 SIZZGLHHFQZDEC-UHFFFAOYSA-N SIZZGLHHFQZDEC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124514 CCMSLIB00006680077 66140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964594 0.0 13.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66140 1 N-ACETYLNEURAMINATE ESI Orbitrap isolated MoNA MoNA:MoNA037098 M+H 310.113 0.0 1 C/C(=N/[C@@H]1[C@H](CC(C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)/O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 positive MONA 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680077 CCMSLIB00006680077 66120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964594 0.0 13.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66120 1 N-ACETYLNEURAMINATE ESI Orbitrap isolated MoNA MoNA:MoNA037098 M+H 310.113 0.0 1 C/C(=N/[C@@H]1[C@H](CC(C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)/O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 positive MONA 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680077 CCMSLIB00006402312 64081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964573 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64081 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00016340981 2819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96457 2.52841 10.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2819 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 2991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96457 2.52841 10.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2991 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 84536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96457 2.52841 10.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84536 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00000479701 26277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964563 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26277 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010114140 61401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96456 3.71385 12.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61401 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00016341359 52962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964541 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52962 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 36862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964541 0.0 7.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36862 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00006402323 19801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964533 3.41175 12.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19801 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402323 CCMSLIB00005733063 64487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964531 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64487 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00005733063 85447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964531 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85447 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00016341286 15904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964498 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15904 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 83526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964498 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83526 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016340145 75283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964495 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75283 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 75037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964495 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75037 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 51649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964495 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51649 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 74804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964495 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74804 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 51917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964495 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51917 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 51781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964495 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51781 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00011434986 385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964467 0.0 10.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_385 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 24090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964467 0.0 10.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24090 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00010120445 10972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964443 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10972 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010107223 37101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964437 5.32531 8.0 0.0010070801 189.111 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37101 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00005766805 18240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964422 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18240 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016341390 42544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964405 0.0 8.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42544 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 22778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964405 0.0 8.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22778 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00013576307 15719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964388 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15719 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00016340981 68821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964349 0.0 9.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68821 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 30427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964349 0.0 9.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30427 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00010119903 85385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96433 0.0 6.0 0.0 180.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85385 1 Hippuric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 180.066 0.0 1 O=C(O)CN=C(O)c1ccccc1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3 Positive BERKELEY-LAB 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119903 CCMSLIB00013639037 41933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96433 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41933 1 Naringenin ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 273.075 272.25 1 67604-48-2 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive WINE-DB-ORBITRAP 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639037 CCMSLIB00000578853 41491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964317 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41491 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00000841605 65146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964313 0.0 6.0 0.0 179.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65146 1 MassbankEU:SM821404 4-Methoxycinnamic acid|(E)-3-(4-methoxyphenyl)prop-2-enoic acid ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 179.07 0.0 1 830-09-1 COC1=CC=C(\C=C\C(O)=O)C=C1 1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ 3 Positive MASSBANKEU 179.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841605 CCMSLIB00000579922 56852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964313 0.0 6.0 0.0 179.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56852 1 4-Methoxycinnamic acid LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 179.07 0.0 1 11833 COC1=CC=C(\C=C\C(O)=O)C=C1 """InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+""" 1 Positive CASMI 179.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579922 CCMSLIB00016341286 3060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.964312 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3060 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 43870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964312 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43870 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341352 81366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964311 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81366 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 4 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964311 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00010114140 37736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964292 3.71385 13.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37736 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00011435744 59247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96429 0.0 6.0 0.0 270.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59247 1 GABA-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 270.206 269.199 1 O=C(NCCCC(O)=O)CCCCCCCCC=C InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2H,1,3-13H2,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H27NO3 XPHSWVXMRJPFSN-UHFFFAOYSA-N XPHSWVXMRJPFSN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435744 CCMSLIB00005766805 76765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964268 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76765 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00010117503 49632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964264 3.61024 6.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49632 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00010120445 27279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964263 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27279 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00006115118 52066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964245 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52066 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00006115118 73937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964245 0.0 9.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73937 1 DL-N-Acetyltryptophan - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 247.108 0.0 1 CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 247.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N DZTHIGRZJZPRDV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115118 CCMSLIB00000479701 15952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964227 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15952 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341359 19757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96419 0.0 6.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19757 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341133 34638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96419 2.3789 8.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34638 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 34966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96419 2.3789 8.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34966 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341359 31929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96419 0.0 6.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31929 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341133 34703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96419 2.3789 8.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34703 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00013576110 83590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964167 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83590 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 83594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964167 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83594 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00016340189 1291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964165 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1291 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016341390 67946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964155 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67946 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 41379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964155 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41379 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00010120445 33269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964139 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33269 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 24051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964122 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24051 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00012176429 83919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964122 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83919 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013641327 27572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964107 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27572 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 27486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964107 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27486 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 55552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964107 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55552 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 55609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964107 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55609 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 55679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964107 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55679 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 27697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964107 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27697 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00003137402 83012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964099 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83012 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00000479701 36737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964087 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36737 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010106165 57092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964086 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57092 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00005766805 56121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964075 3.33134 9.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56121 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006452087 1276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964059 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1276 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00005763173 45882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964056 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45882 1 Massbank:LU046803 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763173 CCMSLIB00016340189 53034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964056 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53034 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00005763173 8594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964056 0.0 6.0 0.0 164.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8594 1 Massbank:LU046803 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763173 CCMSLIB00016341286 52843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964054 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52843 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 59428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964054 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59428 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00003137311 30828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.964046 9.03083 7.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_30828 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 30294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.964046 9.03083 7.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_30294 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 30900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.964046 9.03083 7.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_30900 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 30687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.964046 9.03083 7.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_30687 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 30201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.964046 9.03083 7.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_30201 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 30446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.964046 9.03083 7.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_30446 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00013576154 587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.964033 3.2889 6.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_587 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00016339522 29459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964007 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29459 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 29478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964007 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29478 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016339522 29549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.964007 4.30104 6.0 0.0010070801 234.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29549 1 Candidate Tyramine-C6:1 (delta mass:96.0567) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.148 234.148 0 CCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C14H19NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h4-9,16H,2-3,10-11H2,1H3,(H,15,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.148 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO2 UAKVWGCNEQQUEC-UHFFFAOYSA-N UAKVWGCNEQQUEC Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339522 CCMSLIB00016341390 48841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.964004 2.08319 10.0 0.0010070801 483.43 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48841 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 81733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.964004 2.08319 10.0 0.0010070801 483.43 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81733 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00000479701 43848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963993 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43848 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576591 54537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963987 1.55448 19.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54537 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00016339506 69007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963982 4.32681 8.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69007 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 68933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963982 4.32681 8.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68933 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00004693658 34843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963961 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34843 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00005766805 54713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963954 3.33134 9.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54713 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00000479701 31180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963951 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31180 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576189 64423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963948 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64423 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00005766958 54733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963937 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54733 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00003137870 28501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963937 0.0 16.0 0.0 359.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28501 1 Spectral Match to Lithocholic acid from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by aaksenov M+H-H2O 359.294 0.0 1 434139 3 Positive GNPS-NIST14-MATCHES 359.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137870 CCMSLIB00003140100 160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963931 0.0 8.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_160 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00016211548 30064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963903 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30064 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 68612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963903 3.87836 8.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68612 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016341286 31758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963888 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31758 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 75788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963888 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75788 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00010103137 75824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96388 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75824 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 75999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96388 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75999 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00003137311 24973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963877 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24973 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 24776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963877 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24776 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 25165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963877 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25165 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 24562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963877 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24562 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 25097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963877 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25097 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 24630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963877 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24630 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00016341286 10683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963816 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10683 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 72715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963816 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72715 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00012992567 78116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963797 0.0 6.0 0.0 154.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78116 1 2-Hydroxy-6-methylnicotinic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 154.05 153.043 1 Cc1ccc(C(=O)O)c(=O)[nH]1 InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11) XRIHTJYXIHOBDQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 154.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H7NO3 XRIHTJYXIHOBDQ-UHFFFAOYSA-N XRIHTJYXIHOBDQ Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012992567 CCMSLIB00016341286 46125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963781 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46125 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 6030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963781 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6030 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00010120445 32342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963776 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32342 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016341286 24240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963764 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24240 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 55314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963764 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55314 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016340145 68280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963751 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68280 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 68394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963751 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68394 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 68530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963751 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68530 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 29681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963751 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29681 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 29217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963751 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29217 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 29439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963751 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29439 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340189 20032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963736 3.50641 7.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20032 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00010125465 54929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963736 0.0 11.0 0.0 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54929 1 Estrone-d4 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125465 CCMSLIB00016340189 78268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963736 3.50641 7.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78268 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00013576671 79228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963724 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79228 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00016341286 80607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963716 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80607 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 17488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963716 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17488 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016340472 67998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963706 0.0 8.0 0.0 348.253 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67998 1 Candidate Phenylalanine-C12:0 (delta mass:182.167) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 348.253 348.253 0 CCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 348.253 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H33NO3 RKQUHHNIJVGMIG-UHFFFAOYSA-N RKQUHHNIJVGMIG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340472 CCMSLIB00013576125 70023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963705 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70023 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00010120445 81846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963696 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81846 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 63694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963696 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63694 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00003137402 1789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963693 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1789 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012176429 54326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963691 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54326 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576644 37312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963689 0.0 8.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37312 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00010117503 67072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963668 3.61024 6.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67072 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00016340220 42445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963662 0.0 6.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42445 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 23378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963662 0.0 6.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23378 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016341359 72694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963652 0.0 6.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72694 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 10636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963652 0.0 6.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10636 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00013641467 38217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963651 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38217 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 38143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963651 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38143 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 38152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963651 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38152 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 46606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963651 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46606 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 46731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963651 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46731 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 46622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963651 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46622 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 46364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963651 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46364 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00016341151 48711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963647 2.28506 7.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48711 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00003137311 16776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963637 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16776 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 16444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963637 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16444 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 16609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963637 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16609 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 16872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963637 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16872 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 16924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963637 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16924 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 16511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963637 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16511 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137402 8626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963634 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8626 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005788126 39308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963631 0.0 18.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39308 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 39248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963631 0.0 18.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39248 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 38432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963631 0.0 18.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38432 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 39359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963631 0.0 18.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39359 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 39331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963631 0.0 18.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39331 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 39354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963631 0.0 18.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39354 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 38426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963631 0.0 18.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38426 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 38402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963631 0.0 18.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38402 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 39277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963631 0.0 18.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39277 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00013641467 78320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963624 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78320 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 78246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963624 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78246 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 78256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963624 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78256 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 19997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963624 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19997 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 20014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963624 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20014 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 19718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963624 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19718 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 20134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963624 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20134 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00016341352 51592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963614 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51592 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 79757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963614 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79757 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341286 30580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963608 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30580 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 46426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963608 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46426 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00005765229 80324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963607 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80324 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00016341390 4301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963597 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4301 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 67302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963597 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67302 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016340281 50371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963595 0.0 6.0 0.0 310.213 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50371 1 Candidate Histidine-C10:0 (delta mass:154.1359) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 310.213 310.213 0 CCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 310.213 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H27N3O3 BKVABDKAKQZLJF-UHFFFAOYSA-N BKVABDKAKQZLJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340281 CCMSLIB00016340281 80294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963595 0.0 6.0 0.0 310.213 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80294 1 Candidate Histidine-C10:0 (delta mass:154.1359) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 310.213 310.213 0 CCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 310.213 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H27N3O3 BKVABDKAKQZLJF-UHFFFAOYSA-N BKVABDKAKQZLJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340281 CCMSLIB00005766805 65522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963585 0.0 9.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65522 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00000578853 36992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963581 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36992 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00006121706 21715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96355 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21715 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00012982370 84133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963529 0.0 6.0 0.0 220.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84133 1 1-benzoylpyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 220.097 219.09 1 O=C(O)C1CCCN1C(=O)c1ccccc1 InChI=1S/C12H13NO3/c14-11(9-5-2-1-3-6-9)13-8-4-7-10(13)12(15)16/h1-3,5-6,10H,4,7-8H2,(H,15,16) RQYKQWFHJOBBAO-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 220.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H13NO3 RQYKQWFHJOBBAO-UHFFFAOYSA-N RQYKQWFHJOBBAO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012982370 CCMSLIB00016340189 30805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963526 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30805 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 46824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963526 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46824 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340254 29157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96352 0.0 14.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29157 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 68406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96352 0.0 14.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68406 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 29457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96352 0.0 14.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29457 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 68175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96352 0.0 14.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68175 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 29045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96352 0.0 14.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29045 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 68241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96352 0.0 14.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68241 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016341352 52254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963517 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52254 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 74239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963517 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74239 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00010120445 10221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963512 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10221 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013576591 5495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963506 1.55448 19.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5495 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00016341286 87844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963497 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87844 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 66986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963497 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66986 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00000578853 8899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963492 3.87076 8.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8899 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00005726579 6178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963476 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6178 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 46211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963476 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46211 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 46299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963476 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46299 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 6182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963476 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6182 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 5524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963476 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5524 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00004693658 5261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963471 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5261 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00010119903 84146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963467 0.0 6.0 0.0 180.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84146 1 Hippuric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 180.066 0.0 1 O=C(O)CN=C(O)c1ccccc1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3 Positive BERKELEY-LAB 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119903 CCMSLIB00005726579 27719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963464 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27719 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 27540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963464 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27540 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 55701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963464 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55701 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 27738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963464 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27738 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 55689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963464 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55689 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00016340189 17919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963459 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17919 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 80865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963459 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80865 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00013576097 27177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963446 0.0 6.0 0.0 155.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27177 1 2,3-dihydroxy-benzoic acid (known structural isomers: 2; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 155.034 154.027 1 C1=CC(=C(C(=C1)O)O)C(=O)O InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 155.034 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H6O4 GLDQAMYCGOIJDV-UHFFFAOYSA-N GLDQAMYCGOIJDV Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576097 CCMSLIB00013576281 55299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963435 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55299 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00016340153 51793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963424 0.0 8.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51793 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 75060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963424 0.0 8.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75060 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 51905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963424 0.0 8.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51905 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 51738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963424 0.0 8.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51738 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 75262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963424 0.0 8.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75262 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 74972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963424 0.0 8.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74972 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00013576474 41738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963412 2.24884 17.0 0.001953125 868.506 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41738 1 Alpha-Solanine (known structural isomers: 0; isobaric peaks in run: 10) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 868.504 867.498 1 C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 868.504 UPDATE-SINGLE-ANNOTATED-GOLD Gold C45H73NO15 ZGVSETXHNHBTRK-UDJLNJFBSA-N ZGVSETXHNHBTRK Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576474 CCMSLIB00011434818 55659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963409 3.88564 7.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55659 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 44948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963409 3.88564 7.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44948 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 44979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963409 3.88564 7.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44979 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 55683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963409 3.88564 7.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55683 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 45051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963409 3.88564 7.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45051 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00013576388 32205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963385 0.0 12.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32205 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00016341286 19785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963362 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19785 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 31872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963362 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31872 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00011435606 6416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963355 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6416 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 6384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963355 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6384 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 6387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963355 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6387 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00011435606 87046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963355 0.0 6.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87046 1 histamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O JNMYQLYYNCVXJM-UHFFFAOYSA-N JNMYQLYYNCVXJM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435606 CCMSLIB00005733063 35293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963351 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35293 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00011432680 35764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963345 3.79773 13.0 0.0020141602 530.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35764 1 His-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-27(36)33-25(28(37)38)12-18-15-31-16-32-18)21-5-6-22-20-14-26(35)24-13-19(34)8-10-30(24,3)23(20)9-11-29(21,22)2/h15-17,19-26,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,19-,20+,21-,22+,23+,24+,25+,26+,29-,30-/m1/s1 1 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O5 VKRZBZQDFSGOTH-RLOHSRHQSA-N VKRZBZQDFSGOTH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432680 CCMSLIB00013641011 41300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963344 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41300 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 66805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963344 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66805 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00000578853 5820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963334 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5820 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00000578853 67660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963334 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67660 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00003135367 49337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963292 0.0 6.0 0.0 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49337 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00010112940 2735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963279 8.90504 10.0 0.0020141602 226.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2735 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00010112940 2745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963279 8.90504 10.0 0.0020141602 226.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2745 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00010112940 2733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963279 8.90504 10.0 0.0020141602 226.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2733 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00010112940 2748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963279 8.90504 10.0 0.0020141602 226.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2748 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00010112940 2766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963279 8.90504 10.0 0.0020141602 226.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2766 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00016341359 30542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963275 0.0 6.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30542 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 8695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963275 0.0 6.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8695 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00010113342 55092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963273 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55092 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 55070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963273 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55070 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00011906102 2829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963271 0.0 6.0 0.0 190.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2829 1 Indole-3-propionic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 190.086 189.079 1 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 190.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H11NO2 GOLXRNDWAUTYKT-UHFFFAOYSA-N GOLXRNDWAUTYKT Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906102 CCMSLIB00016341286 61336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963269 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61336 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 21002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963269 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21002 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016340189 86157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963265 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86157 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 69338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963265 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69338 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00005733063 60760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963252 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60760 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00016340189 27715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963233 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27715 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 38232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963233 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38232 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00010122199 26388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963232 5.32976 8.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26388 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00016341286 76092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963228 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76092 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 75976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963228 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75976 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016340145 36175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963211 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36175 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 36441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963211 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36441 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00010107223 66652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963211 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66652 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00016340145 36306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963211 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36306 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 52898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963211 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52898 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 52815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963211 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52815 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 52746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963211 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52746 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340189 21014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963195 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21014 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 64474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963195 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64474 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00004693658 12313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963194 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12313 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00003137311 24093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963176 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24093 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 24042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963176 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24042 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 24302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963176 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24302 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 24177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963176 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24177 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 24423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963176 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24423 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 24378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963176 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24378 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00006679496 7820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96315 0.0 6.0 0.0 245.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7820 1 URIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037338 M+H 245.077 0.0 1 C1=CN([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)C(=O)N=C1O """InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1""" 3 positive MONA 245.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H12N2O6 DRTQHJPVMGBUCF-XVFCMESISA-N DRTQHJPVMGBUCF Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679496 CCMSLIB00016339627 17583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963133 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17583 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 80738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963133 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80738 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 80890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963133 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80890 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 17964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963133 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17964 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 17711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963133 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17711 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 80661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963133 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80661 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013576281 65104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963131 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65104 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00011434818 40372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963129 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40372 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 34809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963129 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34809 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 40397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963129 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40397 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 34905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963129 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34905 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 40454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963129 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40454 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 34762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963129 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34762 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00013639110 43273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963121 4.50588 9.0 0.0009918213 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43273 1 Pantothenic_acid_(D-) ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 220.117 219.24 1 79-83-4 [C@@H](C(CO)(C)C)(C(NCCC(O)=O)=O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 1 Positive WINE-DB-ORBITRAP 220.117 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639110 CCMSLIB00010117503 55719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963113 3.61024 7.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55719 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00000479701 22678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963111 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22678 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00012176429 29991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963102 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29991 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576671 11615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963095 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11615 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00003136543 83898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963083 1.2415 6.0 0.0009765625 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83898 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.599 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136543 CCMSLIB00003136543 83899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963083 1.2415 6.0 0.0009765625 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83899 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.599 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136543 CCMSLIB00003136543 83901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963083 1.2415 6.0 0.0009765625 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83901 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.599 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136543 CCMSLIB00003136543 83900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963083 1.2415 6.0 0.0009765625 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83900 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.599 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136543 CCMSLIB00003136543 83896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963083 1.2415 6.0 0.0009765625 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83896 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.599 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136543 CCMSLIB00003136543 83897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963083 1.2415 6.0 0.0009765625 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83897 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.599 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136543 CCMSLIB00016341352 24072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963079 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24072 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.963079 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_361 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016340998 82048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963078 0.0 11.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82048 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 81973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963078 0.0 11.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81973 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00005726579 81951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963063 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81951 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 49060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963063 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49060 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 48969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963063 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48969 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 82099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963063 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82099 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 82669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963063 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82669 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00010120445 7507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963059 2.57378 6.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7507 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 7464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963059 2.57378 6.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7464 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016340189 30772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963058 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30772 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 9124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963058 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9124 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00000479701 64618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.963056 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64618 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00003137311 18519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963053 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_18519 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003138714 69969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.963053 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69969 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00003137311 19278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963053 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19278 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 19098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963053 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19098 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 18814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963053 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_18814 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 18638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963053 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_18638 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 19378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.963053 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19378 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137138 46956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.963051 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46956 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00000479701 38792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.963029 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38792 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010113342 66135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962994 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66135 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00003137311 13506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962993 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_13506 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 13246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962993 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_13246 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 13345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962993 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_13345 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 13782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962993 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_13782 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 14055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962993 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14055 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 13956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962993 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_13956 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00006121706 48174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962992 6.251 7.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48174 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00006121706 25640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962992 6.251 7.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25640 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00000578853 53749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962988 0.0 11.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53749 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00005464417 55084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962986 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55084 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00006402312 61403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962955 3.41175 14.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61403 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402312 CCMSLIB00005766805 6581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962929 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6581 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013576491 16563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962926 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16563 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00016340189 61687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962912 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61687 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 21199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962912 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21199 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016341286 20900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962882 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20900 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 64298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962882 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64298 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 52048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96288 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52048 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 73898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96288 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73898 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00010107733 21893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962869 3.44803 6.0 0.0010070801 292.073 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21893 1 """(3,5-dimethoxyphenyl)-N-(3-chlorophenyl)carboxamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 292.074 0.0 1 COc1cc(OC)cc(C(O)=Nc2cccc(Cl)c2)c1 """InChI=1S/C15H14ClNO3/c1-19-13-6-10(7-14(9-13)20-2)15(18)17-12-5-3-4-11(16)8-12/h3-9H,1-2H3,(H,17,18)""" 3 Positive BERKELEY-LAB 292.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14ClNO3 NLIPFLQVQQSGQG-UHFFFAOYSA-N NLIPFLQVQQSGQG Benzenoids Benzene and substituted derivatives Anilides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107733 CCMSLIB00003137372 86781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962855 0.0 8.0 0.0 213.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86781 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 213.148 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 213.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137372 CCMSLIB00005766805 58612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962849 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58612 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00011434986 21481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962846 0.0 9.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21481 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 81539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962846 0.0 9.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81539 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00010120445 84295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962843 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84295 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00003137311 32507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962835 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32507 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 32302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962835 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32302 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 32724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962835 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32724 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 32160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962835 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32160 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 32650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962835 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32650 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 32069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962835 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32069 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00013641457 84472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962833 0.0 8.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84472 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 2872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962833 0.0 8.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2872 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 84612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962833 0.0 8.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84612 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 3120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962833 0.0 8.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3120 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00000479701 86286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962822 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86286 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341286 88219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962821 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88219 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 81369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962821 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81369 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00010119903 6667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962795 0.0 6.0 0.0 180.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6667 1 Hippuric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 180.066 0.0 1 O=C(O)CN=C(O)c1ccccc1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3 Positive BERKELEY-LAB 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119903 CCMSLIB00006117313 35889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962791 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35889 1 Guanosine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 284.099 0.0 1 c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 284.099 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117313 CCMSLIB00013576281 42893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962787 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42893 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00016339701 70951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962783 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70951 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 59027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962783 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59027 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 58937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962783 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58937 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 70722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962783 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70722 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00010103136 70858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962781 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70858 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00016340981 24040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962778 2.52841 7.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24040 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962778 2.52841 7.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_318 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00013576286 36632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962755 0.0 11.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36632 1 Neotame (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 379.223 378.215 1 CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576286 CCMSLIB00010113342 65859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962711 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65859 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00013576914 61886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962695 2.41882 13.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61886 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576914 CCMSLIB00003135444 88062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962693 3.8021 6.0 0.0029907227 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88062 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135444 CCMSLIB00003135444 88060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962693 3.8021 6.0 0.0029907227 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88060 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135444 CCMSLIB00003135444 88064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962693 3.8021 6.0 0.0029907227 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88064 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135444 CCMSLIB00003135444 88066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962693 3.8021 6.0 0.0029907227 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88066 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135444 CCMSLIB00010113342 32877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962693 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32877 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 32905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962693 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32905 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00003135444 88056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962693 3.8021 6.0 0.0029907227 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88056 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135444 CCMSLIB00003135444 88058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962693 3.8021 6.0 0.0029907227 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88058 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135444 CCMSLIB00003137311 12987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962685 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12987 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 12057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962685 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12057 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 12874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962685 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12874 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 12179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962685 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12179 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 12377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962685 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12377 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 12667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962685 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12667 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00000479701 43847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962679 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43847 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00000578853 35193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962665 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35193 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00000578853 55848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962665 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55848 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00000578853 12667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962661 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12667 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576388 84030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96263 2.41882 11.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84030 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00005764095 58616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96263 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58616 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00006118005 8598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962629 2.01293 19.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8598 1 Tauroursodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118005 CCMSLIB00013576753 37307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96262 0.0 10.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37307 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576753 CCMSLIB00005733063 42433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962611 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42433 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00000569952 79638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962611 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79638 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00003137311 8174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96261 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_8174 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 8246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96261 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_8246 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 8055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96261 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_8055 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 7878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96261 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_7878 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 7760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96261 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_7760 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 7682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96261 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_7682 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00010120445 8595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962598 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8595 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013576430 84731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962572 0.0 6.0 0.0 196.06 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84731 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00005464598 67116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962546 1.96829 6.0 0.0010375977 527.157 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67116 1 RAFFINOSE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 527.158 504.169 1 17629-30-0 OC[C@H]1O[C@@](CO)(OC2O[C@H](COC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O """InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1""" 1 Positive GNPS-MSMLS 527.158 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O16 MUPFEKGTMRGPLJ-BQCSWRFHSA-N MUPFEKGTMRGPLJ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464598 CCMSLIB00003138714 79608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96254 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79608 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00003139779 70040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962524 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70040 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003137311 18008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962512 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_18008 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 18329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962512 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_18329 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 17895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962512 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_17895 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 17828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962512 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_17828 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 18267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962512 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_18267 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 18171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962512 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_18171 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 19664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962511 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19664 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 20112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962511 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20112 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 20045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962511 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20045 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 19943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962511 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19943 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 19772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962511 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19772 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 19603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962511 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19603 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00005763011 60771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962482 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60771 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013576281 8758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962468 3.57617 10.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8758 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00004693658 29614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962465 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29614 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 47230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962465 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47230 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00016340189 79773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962462 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79773 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00003137311 40392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962456 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40392 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 40086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962456 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40086 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 9010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962456 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9010 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 8543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962456 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_8543 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 9179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962456 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9179 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 9278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962456 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9278 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 40832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962456 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40832 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 40931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962456 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40931 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 40663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962456 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40663 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 40196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962456 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40196 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00000479701 44513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962456 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44513 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00003137311 8433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962456 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_8433 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 8739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962456 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_8739 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00016341352 72783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962449 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72783 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 10806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962449 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10806 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00013576351 62663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96244 0.0 15.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62663 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00005732759 36032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962439 0.0 6.0 0.0 194.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36032 1 Massbank:EQ361303 3,4-Methylenedioxy-N-methylamphetamine (MDMA)|N-Methyl-3,4-methylenedioxyamphetamine|1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine ESI Hybrid FT Isolated Massbank Massbank M+H 194.118 0.0 1 42542-10-9 CC(CC1=CC2=C(C=C1)OCO2)NC 1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 3 Positive MASSBANK 194.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H15NO2 SHXWCVYOXRDMCX-UHFFFAOYSA-N SHXWCVYOXRDMCX Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732759 CCMSLIB00000568848 36254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962439 0.0 6.0 0.0 194.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36254 1 MoNA:896672 Methylenedioxymethamphetamine LC-ESI qTof Isolated MoNA MoNA M+H 194.118 193.11 1 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 3 Positive MONA 194.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H15NO2 SHXWCVYOXRDMCX-UHFFFAOYSA-N SHXWCVYOXRDMCX Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000568848 CCMSLIB00000568848 36212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962439 0.0 6.0 0.0 194.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36212 1 MoNA:896672 Methylenedioxymethamphetamine LC-ESI qTof Isolated MoNA MoNA M+H 194.118 193.11 1 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 3 Positive MONA 194.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H15NO2 SHXWCVYOXRDMCX-UHFFFAOYSA-N SHXWCVYOXRDMCX Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000568848 CCMSLIB00000568848 36053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962439 0.0 6.0 0.0 194.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36053 1 MoNA:896672 Methylenedioxymethamphetamine LC-ESI qTof Isolated MoNA MoNA M+H 194.118 193.11 1 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 3 Positive MONA 194.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H15NO2 SHXWCVYOXRDMCX-UHFFFAOYSA-N SHXWCVYOXRDMCX Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000568848 CCMSLIB00006678728 30683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962437 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30683 1 SPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037402 M+H 203.223 0.0 1 C(CCNCCCN)CNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 3 positive MONA 203.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678728 CCMSLIB00006678728 68973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962437 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68973 1 SPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037402 M+H 203.223 0.0 1 C(CCNCCCN)CNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 3 positive MONA 203.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678728 CCMSLIB00003137311 23805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96242 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23805 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 23508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96242 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23508 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 23316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96242 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23316 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 23877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96242 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23877 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 23381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96242 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23381 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 23689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96242 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23689 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00010122464 47063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962419 1.692 14.0 0.0010375977 613.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47063 1 Untitled CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 613.239 0.0 1 COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C """InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)""" 3 Positive BERKELEY-LAB 613.239 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H36N2O11 YJQPYGGHQPGBLI-UHFFFAOYSA-N YJQPYGGHQPGBLI Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122464 CCMSLIB00016341352 47173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962414 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47173 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 29498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962414 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29498 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00003135364 7343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962413 4.0124 7.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7343 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 7342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962413 4.0124 7.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7342 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135837 55722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962407 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55722 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00004693658 16308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962403 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16308 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00012176429 41874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96239 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41874 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016341352 33705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962371 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33705 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 45431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962371 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45431 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00012314397 61884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962357 0.0 12.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61884 1 Neotame ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 379.223 378.215 1 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 HLIAVLHNDJUHFG-HOTGVXAUSA-N 1 Positive MSNLIB-POSITIVE 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012314397 CCMSLIB00003135364 7302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962341 5.29637 6.0 0.0040283203 760.586 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7302 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 7303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962341 5.29637 6.0 0.0040283203 760.586 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7303 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00016341394 72817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962334 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72817 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 10888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962334 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10888 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00010111251 20105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962332 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20105 1 Isoferulic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 195.065 0.0 1 COc1ccc(C=CC(=O)O)cc1O """InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 195.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 QURCVMIEKCOAJU-UHFFFAOYSA-N QURCVMIEKCOAJU Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111251 CCMSLIB00010111251 50017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962332 0.0 8.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50017 1 Isoferulic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 195.065 0.0 1 COc1ccc(C=CC(=O)O)cc1O """InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 195.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 QURCVMIEKCOAJU-UHFFFAOYSA-N QURCVMIEKCOAJU Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111251 CCMSLIB00005726170 66440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962307 0.0 6.0 0.0 371.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66440 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726170 CCMSLIB00005726170 26520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962307 0.0 6.0 0.0 371.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26520 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726170 CCMSLIB00005726170 26504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962307 0.0 6.0 0.0 371.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26504 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726170 CCMSLIB00005726170 66444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962307 0.0 6.0 0.0 371.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66444 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726170 CCMSLIB00000479701 61760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9623 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61760 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00003137311 15589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962299 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15589 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 15423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962299 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15423 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 14485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962299 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14485 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 15166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962299 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15166 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 14751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962299 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14751 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 14324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962299 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14324 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00000479701 83172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962283 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83172 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576343 54006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962281 0.0 6.0 0.0 170.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54006 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00016339621 63753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96227 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63753 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 64110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96227 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64110 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 20573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96227 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20573 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 63914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96227 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63914 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 20576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96227 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20576 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 63759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96227 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63759 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 20794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96227 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20794 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 64427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96227 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64427 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 20985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96227 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20985 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 20676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96227 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20676 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00006121706 13072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962249 6.251 7.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13072 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00016341352 53689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962245 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53689 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 86988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962245 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86988 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00003137311 22201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962244 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_22201 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 21056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962244 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_21056 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 21213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962244 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_21213 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 22086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962244 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_22086 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 21840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962244 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_21840 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 21464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.962244 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_21464 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00016340189 73073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962239 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73073 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016341286 58261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962231 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58261 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 1831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962231 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1831 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00000569952 65046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96222 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65046 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00016212409 41615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962202 4.21953 7.0 0.0009918213 235.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41615 1 5-methyl-2-thiophenecarboxylic acid_2-amino-3-hydroxypyridine [CCS=151.5916748046875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 235.055 234.047 1 Cc1ccc(C(=O)Nc2ncccc2O)s1 InChI=1S/C11H10N2O2S/c1-7-4-5-9(16-7)11(15)13-10-8(14)3-2-6-12-10/h2-6,14H,1H3,(H,12,13,15) 1 Positive GNPS-ION-MOBILITY-LIBRARY 235.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H10N2O2S VRLHSPWLBLNAMM-UHFFFAOYSA-N VRLHSPWLBLNAMM Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212409 CCMSLIB00010120445 79751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96217 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79751 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00005766805 26372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962162 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26372 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016341394 21074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962155 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21074 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 64569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962155 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64569 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00006582603 84351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962154 3.62023 20.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84351 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582603 CCMSLIB00016340998 59446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962139 0.0 11.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59446 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00000569952 7743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962138 3.87076 8.0 0.0010070801 260.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7743 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00016341352 39137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962135 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39137 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 8041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962135 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8041 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00005766805 3556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.962122 3.33134 9.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3556 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006452087 67939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96212 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67939 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00010120445 35215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962115 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35215 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00000578853 69219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962102 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69219 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00000569952 34769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9621 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34769 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00005733063 37109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9621 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37109 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00013576351 32992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9621 0.0 13.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32992 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576718 29111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962099 0.0 14.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29111 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00010136614 40272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962087 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40272 1 spermine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 203.223 202.216 1 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" PFNFFQXMRSDOHW-UHFFFAOYSA-N 3 Positive MCE-DRUG 203.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136614 CCMSLIB00012345748 12307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962073 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12307 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 12284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962073 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12284 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 12286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962073 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12286 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 12303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962073 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12303 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 12289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962073 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12289 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 12291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962073 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12291 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00016341286 4367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962072 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4367 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 67336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962072 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67336 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00013576248 77538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962062 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77538 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 77536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962062 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77536 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00016341286 23922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962055 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23922 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962055 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_130 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00006454115 7200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962041 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7200 1 (1R)-quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006454115 CCMSLIB00013641457 39022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962031 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39022 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 27839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962031 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27839 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 27615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.962031 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27615 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 39145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.962031 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39145 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00000578853 44164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962025 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44164 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00010102896 72529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.962005 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72529 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00000479701 10999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.962 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10999 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010116398 8791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961998 2.41882 10.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8791 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00003137311 28467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961997 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28467 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 27716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961997 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_27716 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 28623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961997 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28623 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 27245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961997 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_27245 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 28185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961997 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28185 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 27420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961997 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_27420 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 33107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961993 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33107 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 33529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961993 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33529 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 33310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961993 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33310 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 32985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961993 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32985 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 33450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961993 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33450 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 32909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961993 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32909 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00013576281 53488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961991 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53488 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576661 66953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961974 0.0 11.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66953 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576661 CCMSLIB00000569952 78616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961971 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78616 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00005733063 1499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961966 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1499 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00005733063 70407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961966 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70407 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00016340189 49049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961965 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49049 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 82078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961965 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82078 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00011432525 16314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961956 1.78742 20.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16314 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432525 CCMSLIB00016340189 83656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961949 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83656 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 16107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961949 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16107 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 45445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961943 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45445 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 33726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961943 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33726 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016341286 34715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96194 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34715 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 40344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96194 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40344 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00005726579 31919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961939 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31919 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 75972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961939 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75972 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 75883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961939 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75883 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 32079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961939 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32079 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 32565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961939 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32565 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00010120445 33002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961937 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33002 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016341352 81524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961925 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81524 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 21462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961925 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21462 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00003137311 9762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961916 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9762 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 10220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961916 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10220 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 10146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961916 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10146 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 10007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961916 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10007 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 9598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961916 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9598 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 9508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961916 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9508 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00016340189 69028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961907 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69028 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00005464417 84240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961902 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84240 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00013641457 81580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961895 0.0 8.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81580 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 21340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961895 0.0 8.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21340 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 81448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961895 0.0 8.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81448 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 21555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961895 0.0 8.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21555 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00016340189 34885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961886 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34885 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 40449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961886 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40449 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00012369608 44577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961878 0.0 14.0 0.0 409.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44577 1 N-[(5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)carbonyl]-L-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 409.139 408.132 1 CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)c2cc3c(cc21)OCO3 InChI=1S/C22H20N2O6/c1-2-24-11-15(20(25)14-9-18-19(10-17(14)24)30-12-29-18)21(26)23-16(22(27)28)8-13-6-4-3-5-7-13/h3-7,9-11,16H,2,8,12H2,1H3,(H,23,26)(H,27,28)/t16-/m0/s1 GMUVKSIPHPNWJE-INIZCTEOSA-N 1 Positive MSNLIB-POSITIVE 409.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H20N2O6 GMUVKSIPHPNWJE-INIZCTEOSA-N GMUVKSIPHPNWJE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012369608 CCMSLIB00016341352 21176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961871 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21176 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 61653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961871 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61653 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00003135837 14819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961863 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14819 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00000205165 30969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961842 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30969 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205165 CCMSLIB00000205165 18752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961842 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18752 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205165 CCMSLIB00000205165 18792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961842 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18792 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205165 CCMSLIB00005463721 35215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961841 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35215 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00016339112 85617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961838 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85617 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 85907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961838 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85907 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 85523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961838 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85523 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 85852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961838 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85852 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 69016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961838 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69016 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 68106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961838 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68106 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 68329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961838 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68329 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 68954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961838 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68954 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 85948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961838 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85948 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 68854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961838 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68854 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016352277 44821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961826 4.07451 8.0 0.0010070801 247.167 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44821 1 Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.166 246.158 1 2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 CC(=O)CC(C)N[C@@H](CCC(O)CN)C(=O)O InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-10(11(16)17)4-3-9(15)6-12/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-6-9(15)3-4-10(12)11(16)17/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O4 FIKPWMYKRVSYDT-GDRRJGKNSA-N FIKPWMYKRVSYDT Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352277 CCMSLIB00016341006 135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961817 0.0 10.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_135 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 43 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961817 0.0 10.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961817 0.0 10.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_428 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 24111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961817 0.0 10.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24111 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00003137311 23128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.9618 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23128 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 22705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.9618 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_22705 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 22565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.9618 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_22565 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 23045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.9618 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23045 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 22917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.9618 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_22917 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 22472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.9618 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_22472 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00010109642 84152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96178 0.0 13.0 0.0 279.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84152 1 """N--Benzoyl-L-arginine, 99% CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 279.145 0.0 1 N=C(N)NCCCC(N=C(O)c1ccccc1)C(=O)O """InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1""" 3 Positive BERKELEY-LAB 279.145 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18N4O3 RSYYQCDERUOEFI-UHFFFAOYSA-N RSYYQCDERUOEFI Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109642 CCMSLIB00010109642 84124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96178 0.0 13.0 0.0 279.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84124 1 """N--Benzoyl-L-arginine, 99% CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 279.145 0.0 1 N=C(N)NCCCC(N=C(O)c1ccccc1)C(=O)O """InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1""" 3 Positive BERKELEY-LAB 279.145 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18N4O3 RSYYQCDERUOEFI-UHFFFAOYSA-N RSYYQCDERUOEFI Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109642 CCMSLIB00010109642 84148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96178 0.0 13.0 0.0 279.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84148 1 """N--Benzoyl-L-arginine, 99% CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 279.145 0.0 1 N=C(N)NCCCC(N=C(O)c1ccccc1)C(=O)O """InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1""" 3 Positive BERKELEY-LAB 279.145 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18N4O3 RSYYQCDERUOEFI-UHFFFAOYSA-N RSYYQCDERUOEFI Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109642 CCMSLIB00011434986 84571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961778 0.0 11.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84571 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 3043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961778 0.0 11.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3043 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00012176429 36834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961775 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36834 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016339627 38183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961772 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38183 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 38198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961772 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38198 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 27731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961772 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27731 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 27673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961772 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27673 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 27652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961772 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27652 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 38241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961772 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38241 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016341352 68860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961769 0.0 6.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68860 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 30486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961769 0.0 6.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30486 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00013576349 20485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961745 2.08195 14.0 0.0020141602 967.44 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20485 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576349 CCMSLIB00013576298 32991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961736 4.15977 7.0 0.0010070801 242.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32991 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 242.1 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 242.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576298 CCMSLIB00000578853 33892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961717 3.87076 10.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33892 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00010116559 87809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961705 0.0 7.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87809 1 naringenin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 273.076 0.0 1 O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 """InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2""" 3 Positive BERKELEY-LAB 273.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116559 CCMSLIB00000578852 55985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961698 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55985 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00016341352 34861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961696 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34861 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 40431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961696 0.0 8.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40431 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00013641011 23927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961693 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23927 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 23894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961693 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23894 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961693 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_138 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 69 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961693 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641457 83691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961692 0.0 8.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83691 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 16184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961692 0.0 8.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16184 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 15919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961692 0.0 8.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15919 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 83538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961692 0.0 8.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83538 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00003137311 20769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961687 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20769 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 20352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961687 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20352 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 20839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961687 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20839 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 20276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961687 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20276 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 20468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961687 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20468 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 20657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961687 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20657 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00013576481 86452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961676 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86452 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00016340307 51234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961673 3.0978 8.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51234 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00016341286 86914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961665 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86914 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 53561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961665 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53561 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00003140080 50145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96166 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50145 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00013576281 73727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961651 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73727 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00005764095 18242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961638 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18242 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00010120445 62939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961627 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62939 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00011434986 49258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961618 0.0 9.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49258 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 58331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961618 0.0 9.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58331 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00013576718 54925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961617 1.69775 10.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54925 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00010113342 84255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961615 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84255 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00003137311 33703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961581 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33703 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 33846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961581 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33846 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 34006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961581 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34006 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 34144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961581 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34144 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 34091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961581 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34091 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 33758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961581 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33758 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00016341286 21329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961565 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21329 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 81440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961565 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81440 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00000578868 5567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961564 3.33265 10.0 0.0010070801 302.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5567 1 MassbankEU:ET160401 PRI_302.1864_17.0|N-acetylprimaquine|N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 302.186 0.0 1 COC1=CC2=CC=CN=C2C(NC(C)CCCNC(C)=O)=C1 1S/C17H23N3O2/c1-12(6-4-8-18-13(2)21)20-16-11-15(22-3)10-14-7-5-9-19-17(14)16/h5,7,9-12,20H,4,6,8H2,1-3H3,(H,18,21) 3 Positive MASSBANKEU 302.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H23N3O2 YVURERLGLAYCCQ-UHFFFAOYSA-N YVURERLGLAYCCQ Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Anthranilic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578868 CCMSLIB00010113342 4354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961564 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4354 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00004693658 55511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96156 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55511 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 24610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96156 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24610 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00010120445 7171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961552 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7171 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016340307 68982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961548 3.0978 6.0 0.0009765625 315.243 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68982 1 Candidate Tryptamine-C10:0 (delta mass:154.1364) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 315.244 315.244 0 CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-13-20(23)21-15-14-17-16-22-19-12-10-9-11-18(17)19/h9-12,16,22H,2-8,13-15H2,1H3,(H,21,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 315.244 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H30N2O XUSCYHABPVPGGG-UHFFFAOYSA-N XUSCYHABPVPGGG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340307 CCMSLIB00000479701 32099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961547 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32099 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00003137138 12279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961521 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12279 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00016339638 30085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961511 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30085 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 30447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961511 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30447 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 30126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961511 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30126 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 45470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961511 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45470 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 45392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961511 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45392 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 46184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961511 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46184 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00012345748 35485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96151 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35485 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 35483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96151 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35483 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 35495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96151 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35495 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 35479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96151 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35479 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 35481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96151 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35481 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 35493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96151 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35493 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00005766958 12311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961502 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12311 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016341151 58368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961499 2.28506 8.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58368 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341286 47085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961495 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47085 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 29326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961495 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29326 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341386 30650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961489 0.0 10.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30650 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 46556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961489 0.0 10.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46556 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00003137311 29137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961471 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29137 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 29353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961471 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29353 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 28949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961471 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28949 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 29012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961471 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29012 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 29559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961471 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29559 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 29475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961471 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29475 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00013576115 70542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96146 0.0 7.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70542 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576115 CCMSLIB00006117999 78639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961457 3.96487 18.0 0.0019836426 500.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78639 1 Tauroursodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117999 CCMSLIB00005766805 13053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961454 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13053 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013021659 81087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961438 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81087 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00013576281 61276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961414 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61276 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00005766805 24341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961413 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24341 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006121706 48734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961407 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48734 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00006118001 82966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961403 3.96487 18.0 0.0019836426 500.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82966 1 Tauroursodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118001 CCMSLIB00012345748 7210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961401 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7210 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 7249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961401 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7249 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 7245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961401 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7245 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 7212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961401 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7212 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 7202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961401 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7202 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 7204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961401 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7204 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00016341352 55440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961386 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55440 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 24464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961386 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24464 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341804 455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961382 2.02886 19.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_455 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961382 2.02886 19.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_495 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961382 2.02886 19.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_480 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016340998 19986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961369 0.0 10.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19986 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 19897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961369 0.0 10.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19897 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 19822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961369 0.0 10.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19822 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016341390 52016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961363 0.0 9.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52016 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 73833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961363 0.0 9.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73833 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00012372239 3639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961361 3.965 7.0 0.0009918213 250.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3639 1 SCHEMBL4159712 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 250.144 249.136 1 Cc1cc(C(=O)NC(CC(C)C)C(=O)O)ccc1 InChI=1S/C14H19NO3/c1-9(2)7-12(14(17)18)15-13(16)11-6-4-5-10(3)8-11/h4-6,8-9,12H,7H2,1-3H3,(H,15,16)(H,17,18) NXVNYFBAKNMHHU-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 NXVNYFBAKNMHHU-UHFFFAOYSA-N NXVNYFBAKNMHHU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012372239 CCMSLIB00013641353 76836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961349 2.85872 10.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76836 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00016341352 83637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961349 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83637 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00013641353 76876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961349 2.85872 10.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76876 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00016341352 16077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961349 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16077 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00013641353 77124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961349 2.85872 10.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77124 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00006118005 88166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961341 2.01293 19.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88166 1 Tauroursodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118005 CCMSLIB00006118005 40679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961341 2.01293 19.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40679 1 Tauroursodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118005 CCMSLIB00005726579 30546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961326 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30546 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 68783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961326 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68783 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 29369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961326 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29369 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 30353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961326 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30353 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 68896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961326 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68896 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00016340189 52270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961317 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52270 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 74265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961317 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74265 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00010103137 24583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961294 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24583 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 76329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961294 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76329 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00012176429 35561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961273 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35561 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013641457 1977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961262 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1977 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 58430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961262 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58430 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 58274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961262 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58274 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 1776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961262 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1776 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013576296 32936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961254 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32936 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00013576296 33070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961254 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33070 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00013576296 33226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961254 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33226 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00013576296 33131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961254 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33131 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00013576296 33186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961254 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33186 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00013576296 33026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961254 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33026 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00013576296 33140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961254 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33140 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00013576296 33178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961254 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33178 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00013576296 33126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961254 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33126 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00013641457 10692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961249 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10692 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 72723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961249 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72723 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 10879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961249 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10879 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 72816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961249 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72816 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00003137311 31874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961245 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_31874 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 31114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961245 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_31114 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 31216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961245 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_31216 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 31363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961245 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_31363 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 31635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961245 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_31635 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 31796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961245 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_31796 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00000479701 58470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961231 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58470 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341352 49033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961216 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49033 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 82055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961216 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82055 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00005464417 32894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961216 5.6018 6.0 0.0009918213 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32894 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00016340189 67509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961213 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67509 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 4671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961213 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4671 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00003137311 29824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961203 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29824 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 29703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961203 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29703 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 30068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961203 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_30068 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 29751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961203 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29751 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 30025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961203 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_30025 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 29946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.961203 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29946 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00006120816 590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961202 0.0 8.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_590 1 D-PANTOTHENIC ACID - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 220.118 0.0 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006120816 CCMSLIB00013641457 66999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9612 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66999 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 67197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9612 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67197 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 87970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9612 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87970 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 87852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9612 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87852 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00006680124 23493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96119 2.29067 21.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23493 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00003139932 20902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96119 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20902 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 81379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96119 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81379 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00004693658 54172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961184 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54172 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00016339627 68780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96118 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68780 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96118 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30240 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96118 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30348 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 30553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96118 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30553 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 68899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96118 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68899 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 68717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96118 3.88564 7.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68717 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00006112723 16492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961175 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16492 1 Xylitol - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+Na 175.119 0.0 1 C([C@H]([C@@H]([C@H](CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H12O5 HEBKCHPVOIAQTA-SCDXWVJYSA-N HEBKCHPVOIAQTA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112723 CCMSLIB00010120445 69880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961174 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69880 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 69800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961174 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69800 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00012346969 1974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96117 0.0 9.0 0.0 266.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1974 1 Nicotredole ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 266.129 265.122 1 O=C(NCCc1c[nH]c2ccccc12)c1cnccc1 InChI=1S/C16H15N3O/c20-16(13-4-3-8-17-10-13)18-9-7-12-11-19-15-6-2-1-5-14(12)15/h1-6,8,10-11,19H,7,9H2,(H,18,20) ZDAZUJBASMCUAK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 266.129 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H15N3O ZDAZUJBASMCUAK-UHFFFAOYSA-N ZDAZUJBASMCUAK Organoheterocyclic compounds Indoles and derivatives Indoles Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012346969 CCMSLIB00013641457 64314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961168 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64314 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 20911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961168 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20911 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 21068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961168 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21068 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 64560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961168 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64560 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00003135898 4160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961167 0.0 6.0 0.0 227.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4160 1 Spectral Match to PyroGlu-Pro from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 227.103 226.095 1 C1CC(N(C1)C(=O)C2CCC(=O)N2)C(=O)O InChI=1S/C10H14N2O4/c13-8-4-3-6(11-8)9(14)12-5-1-2-7(12)10(15)16/h6-7H,1-5H2,(H,11,13)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 227.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N2O4 PFEJJYZYEFRQEA-UHFFFAOYSA-N PFEJJYZYEFRQEA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135898 CCMSLIB00011435460 53529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961132 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53529 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 86897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961132 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86897 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00016340220 77841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961126 3.44665 6.0 0.0010070801 292.19 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77841 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 19236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961126 3.44665 6.0 0.0010070801 292.19 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19236 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00010103137 2967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961109 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2967 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 43434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961109 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43434 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00000578853 36539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961094 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36539 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013641457 30605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961093 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30605 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 30838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961093 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30838 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 8813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961093 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8813 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 9259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961093 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9259 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00000479701 55273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961086 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55273 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576346 23127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961078 3.22246 12.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23127 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00016341352 55492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961066 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55492 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 45027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.961066 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45027 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00000578853 25146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961055 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25146 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00010113342 67898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961048 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67898 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00016341352 46275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961047 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46275 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 6029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961047 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6029 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341286 2856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.961043 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2856 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 84466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.961043 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84466 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 36930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.961038 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36930 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 53003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.961038 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53003 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00004693658 37665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960987 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37665 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00010122665 11105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96097 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11105 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00003137311 25917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960959 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25917 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 25663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960959 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25663 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 25474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960959 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25474 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 25373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960959 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25373 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 26076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960959 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26076 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 26152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960959 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26152 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003135364 83948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960958 4.0124 8.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83948 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 83949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960958 4.0124 8.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83949 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 83957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960958 4.0124 8.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83957 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 83958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960958 4.0124 8.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83958 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 83916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960958 4.0124 8.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83916 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 83946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960958 4.0124 8.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83946 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 83947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960958 4.0124 8.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83947 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 83918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960958 4.0124 8.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83918 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 83919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960958 4.0124 8.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83919 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00003135364 83917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960958 4.0124 8.0 0.0030517578 760.585 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83917 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 760.582 759.578 1 59491622 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3 Positive GNPS-NIST14-MATCHES 760.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135364 CCMSLIB00005766805 44852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960957 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44852 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016339621 52629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960944 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52629 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 53094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960944 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53094 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 35965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960944 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35965 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 36178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960944 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36178 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 52747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960944 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52747 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 35978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960944 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35978 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 36468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960944 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36468 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 52622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960944 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52622 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 37090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960944 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37090 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 52916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960944 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52916 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00005766805 498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960942 3.33134 9.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_498 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005726579 84526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960936 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84526 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 3062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960936 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3062 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 84579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960936 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84579 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 2379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960936 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2379 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 2968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960936 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2968 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00006121706 71747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960935 6.251 7.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71747 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00006377894 65916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960933 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65916 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377894 CCMSLIB00000479701 35291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960922 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35291 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016339705 20856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960911 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20856 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 21145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960911 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21145 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 61603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960911 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61603 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 61062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960911 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61062 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016341286 58089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960903 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58089 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 49121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960903 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49121 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00013576281 62660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9609 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62660 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00003139278 79381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960885 5.31416 17.0 0.0019836426 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79381 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00011434986 67135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960883 0.0 9.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67135 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 87938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960883 0.0 9.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87938 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00005463721 79702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960876 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79702 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005464417 84242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960871 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84242 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00011434986 29524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960848 0.0 10.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29524 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 47189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960848 0.0 10.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47189 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 45035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960845 0.0 8.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45035 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00010114140 50206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960842 3.71385 12.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50206 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00016341352 53119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960842 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53119 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 37129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960842 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37129 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00003137311 26356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96084 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26356 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 26984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96084 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26984 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 26782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96084 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26782 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 26435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96084 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26435 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 26907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96084 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26907 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 26568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.96084 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26568 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 11385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960838 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11385 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 11870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960838 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11870 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 11318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960838 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11318 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 11809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960838 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11809 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 11493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960838 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11493 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 11704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960838 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11704 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00000841911 22027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960822 1.74617 19.0 0.0009765625 559.261 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22027 1 MassbankEU:SM859301 Atorvastatin|(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 559.26 0.0 1 134523-00-5 CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1 1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 3 Positive MASSBANKEU 559.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H35FN2O5 XUKUURHRXDUEBC-KAYWLYCHSA-N XUKUURHRXDUEBC Organoheterocyclic compounds Pyrroles Substituted pyrroles mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841911 CCMSLIB00016341386 30650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960815 0.0 10.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30650 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 8905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960815 0.0 10.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8905 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016339730 47161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96081 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47161 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 29158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96081 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29158 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 29476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96081 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29476 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 46997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96081 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46997 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016350458 212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960807 16.78712 6.0 0.0039978027 238.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_212 1 n-methyl taurine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.147 237.14 1 2-Heptanone_Amine_batch2_P2_E2.mzML:scan:680 CCCCCC(C)N(C)CCS(=O)(=O)O InChI=1S/C10H23NO3S/c1-4-5-6-7-10(2)11(3)8-9-15(12,13)14/h10H,4-9H2,1-3H3,(H,12,13,14) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.147 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23NO3S AHVJZPUGMKKVHU-UHFFFAOYSA-N AHVJZPUGMKKVHU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350458 CCMSLIB00016350458 64479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960807 16.78712 6.0 0.0039978027 238.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64479 1 n-methyl taurine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.147 237.14 1 2-Heptanone_Amine_batch2_P2_E2.mzML:scan:680 CCCCCC(C)N(C)CCS(=O)(=O)O InChI=1S/C10H23NO3S/c1-4-5-6-7-10(2)11(3)8-9-15(12,13)14/h10H,4-9H2,1-3H3,(H,12,13,14) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.147 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23NO3S AHVJZPUGMKKVHU-UHFFFAOYSA-N AHVJZPUGMKKVHU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350458 CCMSLIB00016350458 64526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960807 16.78712 6.0 0.0039978027 238.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64526 1 n-methyl taurine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.147 237.14 1 2-Heptanone_Amine_batch2_P2_E2.mzML:scan:680 CCCCCC(C)N(C)CCS(=O)(=O)O InChI=1S/C10H23NO3S/c1-4-5-6-7-10(2)11(3)8-9-15(12,13)14/h10H,4-9H2,1-3H3,(H,12,13,14) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.147 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23NO3S AHVJZPUGMKKVHU-UHFFFAOYSA-N AHVJZPUGMKKVHU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350458 CCMSLIB00016350458 252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960807 16.78712 6.0 0.0039978027 238.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_252 1 n-methyl taurine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.147 237.14 1 2-Heptanone_Amine_batch2_P2_E2.mzML:scan:680 CCCCCC(C)N(C)CCS(=O)(=O)O InChI=1S/C10H23NO3S/c1-4-5-6-7-10(2)11(3)8-9-15(12,13)14/h10H,4-9H2,1-3H3,(H,12,13,14) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.147 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23NO3S AHVJZPUGMKKVHU-UHFFFAOYSA-N AHVJZPUGMKKVHU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350458 CCMSLIB00013576281 54947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960799 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54947 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576718 28936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960796 3.29564 12.0 0.0020141602 611.162 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28936 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00013641479 49982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960796 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49982 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013576491 41532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960789 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41532 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00016340189 53140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960771 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53140 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 37156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960771 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37156 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016211548 52967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960766 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52967 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 36868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960766 1.90935 8.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36868 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00000479701 49935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960756 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49935 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010007801 49160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960747 0.0 6.0 0.0 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49160 1 umbelliferone methyl ether LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 177.055 176.047 1 531-59-9 COC1=CC2=C(C=C1)C=CC(=O)O2 """1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 177.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H8O3 LIIALPBMIOVAHH-UHFFFAOYSA-N LIIALPBMIOVAHH Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007801 CCMSLIB00010007801 49161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960747 0.0 6.0 0.0 177.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49161 1 umbelliferone methyl ether LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 177.055 176.047 1 531-59-9 COC1=CC2=C(C=C1)C=CC(=O)O2 """1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 177.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H8O3 LIIALPBMIOVAHH-UHFFFAOYSA-N LIIALPBMIOVAHH Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007801 CCMSLIB00005764095 70972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960747 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70972 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00012314397 54945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960745 0.0 11.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54945 1 Neotame ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 379.223 378.215 1 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 HLIAVLHNDJUHFG-HOTGVXAUSA-N 1 Positive MSNLIB-POSITIVE 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012314397 CCMSLIB00013576125 42888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960741 2.19306 18.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42888 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00010102960 20256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96074 4.43482 11.0 0.0010070801 227.084 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20256 1 biotin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 227.085 0.0 1 O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 """InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1""" 3 Positive BERKELEY-LAB 227.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102960 CCMSLIB00016341394 30667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96072 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30667 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 68962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96072 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68962 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00006124013 13375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96071 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13375 1 (.+/-.)-trans-Nerolidol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H26O FQTLCLSUCSAZDY-SDNWHVSQSA-N FQTLCLSUCSAZDY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids|Monoterpenoids Acyclic monoterpenoids|Farnesane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124013 CCMSLIB00016341352 4637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960704 0.0 6.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4637 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 67486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960704 0.0 6.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67486 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00005760859 75563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960703 0.0 6.0 0.0 233.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75563 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00005760859 29231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960703 0.0 6.0 0.0 233.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29231 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00010120445 34977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9607 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34977 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00011434986 32055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960698 0.0 10.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32055 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 75961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960698 0.0 10.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75961 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00010116047 88018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960692 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88018 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00013576346 77545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960669 3.22246 12.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77545 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00016339627 13344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960659 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13344 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 61474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960659 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61474 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 61350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960659 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61350 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 13471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960659 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13471 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 61387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960659 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61387 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00016339627 13290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960659 3.88564 6.0 0.0010070801 259.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13290 1 Candidate Tryptamine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.18 259.18 0 CCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339627 CCMSLIB00013641457 3250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960655 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3250 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 43893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960655 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43893 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 44232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960655 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44232 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 3074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960655 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3074 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00010114140 55716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960644 0.0 11.0 0.0 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55716 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00000578853 4308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960637 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4308 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00016341286 7915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960612 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7915 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 38926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960612 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38926 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341352 27750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960602 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27750 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 39099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960602 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39099 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016340264 85772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960591 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85772 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 69541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960591 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69541 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 68728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960591 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68728 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00004693658 28750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96059 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28750 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00006412150 48496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960583 14.63968 7.0 0.0039978027 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48496 1 5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 273.08 272.068 1 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive BMDMS-NP 273.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006412150 CCMSLIB00013641457 76143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960573 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76143 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 75925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960573 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75925 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 76107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960573 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76107 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 76368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960573 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76368 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013576351 37806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960558 0.0 13.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37806 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00012176429 50260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960536 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50260 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00005464316 81862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960531 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81862 1 O-ACETYLCARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 204.123 203.116 1 5080-50-2 CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3""" 1 Positive GNPS-MSMLS 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold RDHQFKQIGNGIED-UHFFFAOYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464316 CCMSLIB00011434986 41660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96053 0.0 9.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41660 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 68101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.96053 0.0 9.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68101 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00003139757 20220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960524 0.0 9.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20220 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Wolfender Data deposited by pmallard M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139757 CCMSLIB00010122918 77078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960497 5.60177 6.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77078 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122918 CCMSLIB00010113342 84256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96048 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84256 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00016340264 29606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960479 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29606 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 29260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960479 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29260 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 47049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960479 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47049 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00013576671 3278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960475 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3278 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00000479701 23194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960463 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23194 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00011434986 3204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960462 0.0 8.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3204 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 44124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960462 0.0 8.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44124 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011435154 55410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960455 0.0 12.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55410 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 24417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960455 0.0 12.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24417 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00013576351 25181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960439 1.05397 17.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25181 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00011435460 66963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960406 0.0 12.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66963 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00016211548 31677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960406 1.90935 7.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31677 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00011435460 87830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960406 0.0 12.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87830 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00016211548 75748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960406 1.90935 7.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75748 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00012176429 25028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9604 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25028 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00011435579 32027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960389 0.0 10.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32027 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00011435579 75946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960389 0.0 10.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75946 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00006114527 16816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960388 2.01293 18.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16816 1 Taurodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114527 CCMSLIB00006114527 85341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960388 2.01293 18.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85341 1 Taurodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114527 CCMSLIB00013576388 76460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960385 2.41882 11.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76460 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00005726579 24102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960367 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24102 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960367 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_275 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960367 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_409 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960367 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_871 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 24011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960367 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24011 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00000479701 62679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960346 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62679 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010113342 77074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960344 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77074 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00013641457 2556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960344 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2556 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 2626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960344 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2626 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 77503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960344 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77503 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 77399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960344 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77399 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00000479701 37474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960342 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37474 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576591 86728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960338 1.55448 17.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86728 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00012176429 37613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960335 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37613 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00000479701 30073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960334 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30073 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010119903 52542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960331 0.0 6.0 0.0 180.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52542 1 Hippuric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 180.066 0.0 1 O=C(O)CN=C(O)c1ccccc1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3 Positive BERKELEY-LAB 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119903 CCMSLIB00006121706 46994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960309 6.251 7.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46994 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00006121706 7165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960306 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7165 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00006118001 82968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960293 3.96487 18.0 0.0019836426 500.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82968 1 Tauroursodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118001 CCMSLIB00016340189 8059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960288 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8059 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 39162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960288 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39162 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00013641457 52855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960262 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52855 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 59364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960262 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59364 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 59630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960262 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59630 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 53096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960262 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53096 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00005733063 61385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.96026 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61385 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00000569952 53883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.96026 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53883 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00013576125 5487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960238 2.19306 15.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5487 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013576281 28931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960229 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28931 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00011434818 6461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960227 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6461 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 6395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960227 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6395 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 6371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960227 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6371 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00013576714 37784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960227 2.08195 14.0 0.0020141602 967.44 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37784 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576714 CCMSLIB00011434818 87124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960227 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87124 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 87139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960227 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87139 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00013576110 42345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960206 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42345 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 42337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960206 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42337 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013641457 61822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960201 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61822 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 21015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960201 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21015 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 21269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960201 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21269 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 61362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960201 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61362 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00016341286 37970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960188 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37970 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 46324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960188 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46324 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00005733063 52020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960186 3.87076 8.0 0.0010070801 260.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52020 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00010120445 78405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960185 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78405 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00013641457 78091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96018 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78091 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 78341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96018 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78341 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 19704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96018 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19704 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 20176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.96018 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20176 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00005463721 2208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960177 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2208 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00016341394 86286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960158 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86286 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 69542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960158 0.0 6.0 0.0 488.447 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69542 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00003137311 10419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960156 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10419 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 10512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960156 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10512 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 11131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960156 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11131 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 10668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960156 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10668 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 11058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960156 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11058 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 10914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.960156 6.08199 6.0 0.0020141602 331.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10914 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00011435460 42548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960139 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42548 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 22787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960139 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22787 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00000479701 5458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960133 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5458 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576351 66957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960114 1.05397 13.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66957 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576307 35455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960097 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35455 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00000841911 59069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960091 1.74617 17.0 0.0009765625 559.261 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59069 1 MassbankEU:SM859301 Atorvastatin|(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 559.26 0.0 1 134523-00-5 CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1 1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 3 Positive MASSBANKEU 559.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H35FN2O5 XUKUURHRXDUEBC-KAYWLYCHSA-N XUKUURHRXDUEBC Organoheterocyclic compounds Pyrroles Substituted pyrroles mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841911 CCMSLIB00005764095 7231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960066 3.6718 8.0 0.0010070801 274.275 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7231 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00006581987 32344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.960055 1.78742 20.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32344 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581987 CCMSLIB00003135837 28358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960047 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28358 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00013576351 65933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960047 0.99197 15.0 0.0009765625 984.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65933 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013641457 53191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960025 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53191 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 37246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960025 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37246 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 36945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960025 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36945 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 53012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.960025 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53012 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00011434986 68878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960017 0.0 11.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68878 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 30516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.960017 0.0 11.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30516 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00016341286 19677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.960012 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19677 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 78077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.960012 0.0 7.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78077 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00013576481 52669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.96001 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52669 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00006582263 28139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959998 0.0 25.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28139 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00004693658 50475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959995 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50475 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 80487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959995 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80487 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00013641457 19792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959979 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19792 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 19893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959979 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19893 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 32062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959979 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32062 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 31822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959979 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31822 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00010114140 71024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959974 0.0 11.0 0.0 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71024 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00016341386 47122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959967 0.0 9.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47122 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 29396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959967 0.0 9.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29396 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 75850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959965 0.0 8.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75850 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 31860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959965 0.0 8.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31860 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016340999 51828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959954 0.0 10.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51828 1 Candidate Tyramine-C18:2 (delta mass:262.23) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340999 CCMSLIB00016340999 51606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959954 0.0 10.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51606 1 Candidate Tyramine-C18:2 (delta mass:262.23) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340999 CCMSLIB00013641457 87040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959946 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87040 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 53778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959946 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53778 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 86920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959946 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86920 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 53572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959946 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53572 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00010113342 55865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95993 4.86359 6.0 0.0010070801 207.064 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55865 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00013641011 38504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959921 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38504 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641457 34956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959917 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34956 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 40354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959917 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40354 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 40479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959917 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40479 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 34728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959917 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34728 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00000479701 72343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959917 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72343 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341390 87040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959915 0.0 6.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87040 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 6347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959915 0.0 6.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6347 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341352 75974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959911 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75974 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 76273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959911 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76273 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00005766805 58611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959896 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58611 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013641457 67350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959887 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67350 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 67573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959887 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67573 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 4393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959887 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4393 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 4805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959887 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4805 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00011432588 6826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959868 1.98877 14.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6826 1 Leu-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432588 CCMSLIB00011432588 6813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959868 1.98877 14.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6813 1 Leu-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432588 CCMSLIB00006679599 57467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959859 0.0 9.0 0.0 217.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57467 1 OMEGA-HYDROXYDODECANOIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037344 M+H 217.18 0.0 1 C(CCCCCC(=O)O)CCCCCO """InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)""" 3 positive MONA 217.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24O3 ZDHCZVWCTKTBRY-UHFFFAOYSA-N ZDHCZVWCTKTBRY Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679599 CCMSLIB00006679599 4672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959859 0.0 9.0 0.0 217.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4672 1 OMEGA-HYDROXYDODECANOIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037344 M+H 217.18 0.0 1 C(CCCCCC(=O)O)CCCCCO """InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)""" 3 positive MONA 217.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24O3 ZDHCZVWCTKTBRY-UHFFFAOYSA-N ZDHCZVWCTKTBRY Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679599 CCMSLIB00006680124 65630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959851 0.0 21.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65630 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00000578853 67848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959833 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67848 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576307 21466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959814 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21466 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005726579 84117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959813 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84117 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 84098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959813 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84098 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00013576110 85406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959813 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85406 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 85411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959813 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85411 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576346 54560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959813 3.22246 12.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54560 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00005726579 15313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959813 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15313 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 15221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959813 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15221 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 15188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959813 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15188 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00016340264 37257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95981 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37257 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 36855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95981 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36855 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 52959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95981 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52959 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00003139779 87749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959807 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87749 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00005726579 38177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959788 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38177 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 38076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959788 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38076 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 45768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959788 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45768 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 46496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959788 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46496 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 46663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959788 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46663 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00016341352 3182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959786 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3182 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 44093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959786 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44093 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00003135367 40797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959768 2.57378 6.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40797 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00016341352 17875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959754 0.0 6.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17875 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 80833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959754 0.0 6.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80833 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00013576904 34067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959751 1.41693 12.0 0.0009765625 689.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34067 1 Stachyose (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 689.21 666.222 1 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 689.21 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H42O21 UQZIYBXSHAGNOE-XNSRJBNMSA-N UQZIYBXSHAGNOE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576904 CCMSLIB00005885081 7167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95975 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7167 1 Citruline - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 176.103 0.0 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 1 Positive GNPS-LIBRARY 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885081 CCMSLIB00012176429 34277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959745 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34277 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016341390 3030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959737 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3030 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 43815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959737 0.0 10.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43815 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00011435154 59525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959736 0.0 11.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59525 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 52977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959736 0.0 11.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52977 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00013576374 5505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959732 0.0 7.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5505 1 sorbitol (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.086 182.079 1 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576374 CCMSLIB00003135837 17663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959725 9.74138 7.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17663 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00006413569 44334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959711 14.79176 6.0 0.0030059814 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44334 1 N~1~,N~4~-bis(3-aminopropyl)-1,4-butanediamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 203.22 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 1 Positive BMDMS-NP 203.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006413569 CCMSLIB00000569952 66132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9597 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66132 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00010122464 22720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959694 1.692 14.0 0.0010375977 613.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22720 1 Untitled CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 613.239 0.0 1 COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C """InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)""" 3 Positive BERKELEY-LAB 613.239 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H36N2O11 YJQPYGGHQPGBLI-UHFFFAOYSA-N YJQPYGGHQPGBLI Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122464 CCMSLIB00013641457 30895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959691 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30895 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 30593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959691 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30593 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 46996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959691 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46996 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 46455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959691 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46455 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641011 75795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959681 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75795 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 75753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959681 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75753 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 31768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959681 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31768 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00013641011 31686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959681 0.0 6.0 0.0 189.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31686 1 3-hydroxybutyroyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 189.16 188.152 1 CC(O)CC(=O)NCCCCCN """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13)""" """InChI=1S/C9H20N2O2/c1-8(12)7-9(13)11-6-4-2-3-5-10/h8,12H,2-7,10H2,1H3,(H,11,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 189.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H20N2O2 CCORZPRRRRIKBD-UHFFFAOYSA-N CCORZPRRRRIKBD Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641011 CCMSLIB00006377676 56649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959678 0.0 12.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56649 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377676 CCMSLIB00013576307 39419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959663 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39419 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00000479701 65941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959662 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65941 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00003135367 16859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959658 2.57378 6.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16859 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00016341151 24515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959649 2.28506 7.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24515 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00005766805 7721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959649 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7721 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016341151 76357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959649 2.28506 7.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76357 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00011435460 20881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959613 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20881 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 64265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959613 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64265 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00000479701 53978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959612 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53978 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576718 41282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959599 0.0 12.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41282 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00013576125 65099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959599 2.19306 11.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65099 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00005766958 7986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959592 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7986 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 8117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959592 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8117 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 8033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959592 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8033 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 8008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959592 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8008 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005463721 37277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959592 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37277 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005766958 8062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959592 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8062 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 8171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959592 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8171 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010103137 37860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959588 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37860 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 46035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959588 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46035 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00006452087 1730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95956 102.07508 6.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1730 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00006121706 16787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959548 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16787 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00011435154 76242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959535 3.05863 11.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76242 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 76055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959535 3.05863 11.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76055 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00016340264 1909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959531 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1909 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 58214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959531 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58214 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 1853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959531 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1853 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00013639032 69446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959518 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69446 1 Umbelliferon ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 163.039 162.14 1 93-35-6 O=C1OC=2C=C(O)C=CC2C=C1 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 1 Positive WINE-DB-ORBITRAP 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639032 CCMSLIB00000578853 57005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959497 3.87076 9.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57005 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00005766805 80221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959497 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80221 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00000578853 57026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959497 3.87076 9.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57026 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00016341352 86134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959494 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86134 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 69305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959494 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69305 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00010116047 70863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959484 3.2889 6.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70863 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00010113342 71643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95948 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71643 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 71682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95948 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71682 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 71602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95948 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71602 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 71561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95948 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71561 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00016339695 52146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959459 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52146 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 52232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959459 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52232 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 26743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959459 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26743 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 26859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959459 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26859 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00005726579 59585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959453 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59585 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 58282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959453 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58282 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 52945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959453 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52945 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 53050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959453 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53050 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 59590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959453 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59590 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00013641457 81672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95945 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81672 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 77 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95945 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_77 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 88231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95945 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88231 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 81279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95945 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81279 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00000578853 21282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959436 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21282 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013641457 47093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959429 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47093 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 29597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959429 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29597 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 29340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959429 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29340 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 47222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959429 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47222 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00003137138 40712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959394 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40712 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00016339621 86218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95939 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86218 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 6023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95939 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6023 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 5848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95939 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5848 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 86872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95939 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86872 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 6292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95939 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6292 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 6419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95939 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6419 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 86210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95939 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86210 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 5841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95939 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5841 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 86469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95939 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86469 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00010113342 12379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959381 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12379 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 12407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959381 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12407 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010120445 66098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959377 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66098 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00011435708 51222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959366 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51222 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00005788012 50400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959357 7.8347 9.0 0.0020141602 257.08 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50400 1 Dihydrodaidzein LC-ESI qTof Commercial Pieter C Dorrestein amcaraballor M+H 257.082 256.073 1 17238-05-0 C1C(C(=O)C2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2 3 Positive GNPS-LIBRARY 257.082 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12O4 JHYXBPPMXZIHKG-UHFFFAOYSA-N JHYXBPPMXZIHKG Phenylpropanoids and polyketides Isoflavonoids Isoflavans Isoflavonoids Isoflavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788012 CCMSLIB00016339730 24419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959351 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24419 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 25207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959351 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25207 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 55412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959351 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55412 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 55167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959351 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55167 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00013576281 39715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959347 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39715 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00016341390 77382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959344 0.0 6.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77382 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 2547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959344 0.0 6.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2547 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00013576716 76813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959339 0.0 7.0 0.0 229.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76813 1 Resveratrol (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 229.086 228.079 1 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 229.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H12O3 LUKBXSAWLPMMSZ-OWOJBTEDSA-N LUKBXSAWLPMMSZ Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576716 CCMSLIB00016341151 30734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959333 0.0 8.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30734 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 9063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959333 0.0 8.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9063 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00010113342 32903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959317 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32903 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 32875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959317 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32875 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00013576378 54563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959312 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54563 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576388 51903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959302 2.41882 12.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51903 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00011435154 22957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959297 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22957 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 42652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959297 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42652 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00000578853 36429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959288 0.0 9.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36429 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013641457 31781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959288 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31781 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 32178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959288 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32178 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 75802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959288 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75802 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 76021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959288 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76021 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00010113342 84258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959282 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84258 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00005726579 55627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959281 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55627 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 44984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959281 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44984 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 45048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959281 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45048 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 55625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959281 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55625 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 55623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959281 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55623 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00016340981 83614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959278 2.52841 8.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83614 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 16046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959278 2.52841 8.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16046 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00005733063 8587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959275 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8587 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00005733063 45875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959275 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45875 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00012176429 87399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959255 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87399 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576307 9015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959253 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9015 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00006380608 1748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959249 6.0833 6.0 0.0009918213 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1748 1 Umbelliferone ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 163.04 162.032 1 O=C1OC=2C=C(O)C=CC2C=C1 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 1 Positive BMDMS-NP 163.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006380608 CCMSLIB00011435579 58302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959249 0.0 10.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58302 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00011435579 49240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959249 0.0 10.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49240 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00013641353 48590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959233 2.85872 9.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48590 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 48012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959233 2.85872 9.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48012 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 48594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959233 2.85872 9.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48594 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00000841605 59813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959197 0.0 6.0 0.0 179.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59813 1 MassbankEU:SM821404 4-Methoxycinnamic acid|(E)-3-(4-methoxyphenyl)prop-2-enoic acid ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 179.07 0.0 1 830-09-1 COC1=CC=C(\C=C\C(O)=O)C=C1 1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ 3 Positive MASSBANKEU 179.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841605 CCMSLIB00010122665 10644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95919 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10644 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00000479701 20622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959181 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20622 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00012314397 16585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959173 0.0 12.0 0.0 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16585 1 Neotame ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 379.223 378.215 1 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 HLIAVLHNDJUHFG-HOTGVXAUSA-N 1 Positive MSNLIB-POSITIVE 379.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012314397 CCMSLIB00013641457 87103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959147 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87103 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 86997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959147 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86997 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 6486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959147 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6486 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 6364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959147 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6364 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00005726579 44142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959141 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44142 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 43152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959141 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43152 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 44007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.959141 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44007 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 3213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959141 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3213 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 3136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.959141 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3136 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00006380608 48993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95911 6.0833 6.0 0.0009918213 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48993 1 Umbelliferone ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 163.04 162.032 1 O=C1OC=2C=C(O)C=CC2C=C1 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 1 Positive BMDMS-NP 163.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006380608 CCMSLIB00000479701 61321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95911 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61321 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00011435460 55298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.959085 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55298 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 24200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959085 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24200 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00016211548 50411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959081 1.90935 7.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50411 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 80372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.959081 1.90935 7.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80372 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00010103137 5846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95905 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5846 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 46018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95905 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46018 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010102896 72432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959045 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72432 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00005766805 14113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.959044 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14113 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006114527 8277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95901 2.01293 19.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8277 1 Taurodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114527 CCMSLIB00004693658 44250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958983 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44250 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 3257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958983 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3257 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00013641457 46769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958966 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46769 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 46349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958966 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46349 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 38233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958966 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38233 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 37986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958966 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37986 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00005763011 7812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958954 6.04242 6.0 0.0009918213 164.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7812 1 Massbank:LU046804 4-Pentylaniline ESI Hybrid FT Isolated Massbank Massbank M+H 164.143 0.0 1 33228-44-3 CCCCCC1=CC=C(N)C=C1 1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 3 Positive MASSBANK 164.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H17N DGFTWBUZRHAHTH-UHFFFAOYSA-N DGFTWBUZRHAHTH Benzenoids Benzene and substituted derivatives Aniline and substituted anilines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763011 CCMSLIB00013641457 47950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95894 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47950 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 86362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95894 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86362 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 48158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95894 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48158 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 86190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95894 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86190 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00011435154 58361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958939 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58361 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 1893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958939 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1893 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00010102896 53816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958938 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53816 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00016340998 355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958929 0.0 12.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_355 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958929 0.0 12.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_293 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00005463721 4207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958926 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4207 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005726579 80418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958925 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80418 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 80179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958925 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80179 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 50433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958925 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50433 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 50459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958925 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50459 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 80460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958925 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80460 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00011435460 1209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958906 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1209 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00013576351 16485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958894 0.0 16.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16485 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013641457 41744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958877 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41744 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 41446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958877 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41446 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 67986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958877 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67986 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 68135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958877 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68135 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00006582263 31788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958854 0.0 26.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31788 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 63828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958854 0.0 26.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63828 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 31767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958854 0.0 26.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31767 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 63836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958854 0.0 26.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63836 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 31759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958854 0.0 26.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31759 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 14516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958854 0.0 26.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14516 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 63861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958854 0.0 26.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63861 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 14541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958854 0.0 26.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14541 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 14508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958854 0.0 26.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14508 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00011435579 13402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958831 0.0 10.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13402 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00011435579 1277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958831 0.0 10.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1277 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00003137138 592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958817 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_592 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00011435460 10652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958803 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10652 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 72701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958803 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72701 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00005764095 2819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958802 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2819 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00005467945 25966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95874 1.78742 17.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25966 1 Histidine conjugated cholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 546.354 0.0 1 C[CH](CCC(N[CH](CC1=CNC=N1)C(O)=O)=O)[CH]2CC[C]3([H])[C]4([H])[CH](O)C[C]5([H])C[CH](O)CC[C]5(C)[CH]4C[CH](O)[C]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39) 3 Positive GNPS-LIBRARY 546.354 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H47N3O6 GOBIDZCUVCOUAI-UHFFFAOYSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467945 CCMSLIB00016341133 1836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958713 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1836 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 2066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958713 2.3789 13.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2066 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00005760859 59070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958694 0.0 6.0 0.0 233.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59070 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00016341133 81846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958663 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81846 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00010102960 18218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958663 4.43482 10.0 0.0010070801 227.084 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18218 1 biotin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 227.085 0.0 1 O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 """InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1""" 3 Positive BERKELEY-LAB 227.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102960 CCMSLIB00016341133 81774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958663 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81774 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 82213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958663 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82213 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 81678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958663 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81678 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00013576378 66554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958636 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66554 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576154 22824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958631 3.2889 6.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22824 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00013576154 22791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958631 3.2889 6.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22791 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576154 CCMSLIB00016340264 23088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958616 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23088 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 22758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958616 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22758 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 42530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958616 0.0 11.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42530 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00000479701 65190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958603 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65190 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010113342 67676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958602 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67676 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00013641457 488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958596 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_488 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958596 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_147 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 23933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958596 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23933 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 24148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958596 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24148 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00006582097 27864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958576 1.98877 20.0 0.0010070801 506.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27864 1 Ile/Leu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582097 CCMSLIB00010124111 61715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95857 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61715 1 NEROLIDOL CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 C=CC(C)(O)CCC=C(C)CCC=C(C)C """InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O FQTLCLSUCSAZDY-UHFFFAOYSA-N FQTLCLSUCSAZDY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids|Monoterpenoids Acyclic monoterpenoids|Farnesane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124111 CCMSLIB00012376067 63446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958563 0.0 11.0 0.0 327.114 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63446 1 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 327.114 326.107 1 O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1 InChI=1S/C18H15FN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24) IQPJLNVWVQKWMI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 327.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H15FN2O3 IQPJLNVWVQKWMI-UHFFFAOYSA-N IQPJLNVWVQKWMI Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012376067 CCMSLIB00013576644 29108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95856 0.0 8.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29108 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00011435999 162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958555 2.45787 9.0 0.0009765625 397.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_162 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00010102896 70885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958547 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70885 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00012176429 72425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958541 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72425 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016340189 87002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958529 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87002 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00016340189 53706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958529 3.50641 6.0 0.0010070801 287.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53706 1 Candidate Tryptamine-C8:0 (delta mass:126.1034) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 287.211 287.211 0 CCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 287.211 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340189 CCMSLIB00013576378 25837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958522 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25837 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010120445 84374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958519 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84374 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00006679138 72352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958518 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72352 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037200 M+H 220.118 0.0 1 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679138 CCMSLIB00016341286 22821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9585 0.0 6.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22821 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 42567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9585 0.0 6.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42567 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341359 42533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958495 0.0 6.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42533 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 22763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958495 0.0 6.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22763 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00010107223 48458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958471 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48458 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00000479701 86447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95846 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86447 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00004693658 13552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958439 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13552 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 61527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958439 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61527 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00006582489 23720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958428 0.0 20.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23720 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00016211983 4777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.958427 3.50084 9.0 0.0009765625 278.95 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4777 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00016339553 49922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958408 0.0 11.0 0.0 240.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49922 1 Candidate Amylamine-C10:1 (delta mass:152.1198) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.232 240.232 0 CCCCCCCC=CC(=O)NCCCCC InChI=1S/C15H29NO/c1-3-5-7-8-9-10-11-13-15(17)16-14-12-6-4-2/h11,13H,3-10,12,14H2,1-2H3,(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO IRKQPJWARJIXFG-UHFFFAOYSA-N IRKQPJWARJIXFG Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339553 CCMSLIB00011435181 74602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958405 3.55561 9.0 0.0010070801 283.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74602 1 Ornithine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 283.237 300.241 1 CCCCCCCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-9-12-15(19)18-14(16(20)21)11-10-13-17/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 283.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32N2O3 IGADSEWOUCWFMX-UHFFFAOYSA-N IGADSEWOUCWFMX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435181 CCMSLIB00010118712 16473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958404 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16473 1 Methyl caffeate CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 195.065 0.0 1 COC(=O)C=Cc1ccc(O)c(O)c1 """InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+""" 3 Positive BERKELEY-LAB 195.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 OCNYGKNIVPVPPX-UHFFFAOYSA-N OCNYGKNIVPVPPX Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118712 CCMSLIB00005463721 74208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958394 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74208 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005733063 56943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958391 3.87076 8.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56943 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00000569952 39393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95839 3.87076 8.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39393 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00016358131 80905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958373 0.0 23.0 0.0 523.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80905 1 Glycine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 523.337 522.331 1 12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1171 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCC(=O)O)[C@]12C InChI=1S/C28H46N2O7/c1-15(4-7-23(33)30-14-25(36)37)18-5-6-19-26-20(12-22(28(18,19)3)29-13-24(34)35)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,29,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22?,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 523.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O7 CVDFIIWFAQBVMT-QELCVLDUSA-N CVDFIIWFAQBVMT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358131 CCMSLIB00003137402 71639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958371 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71639 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005726579 86313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95837 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86313 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 86242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95837 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86242 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 48134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95837 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48134 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 48136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95837 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48136 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 48132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95837 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48132 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00010122585 20107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958368 5.60177 6.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20107 1 Isoferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1ccc(C=CC(=O)O)cc1O """InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 QURCVMIEKCOAJU-UHFFFAOYSA-N QURCVMIEKCOAJU Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122585 CCMSLIB00016211548 81713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958363 5.84738 8.0 0.0029907227 511.461 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81713 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 48829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958363 5.84738 8.0 0.0029907227 511.461 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48829 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016341352 9086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958356 0.0 6.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9086 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 30749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958356 0.0 6.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30749 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00003135367 22789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958347 2.57378 6.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22789 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00013576671 3277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958339 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3277 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00010107223 54679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958322 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54679 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00011432522 56028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958306 0.0 24.0 0.0 565.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56028 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 56735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958306 0.0 24.0 0.0 565.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56735 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00013576281 44468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958305 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44468 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00016339621 81296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958283 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81296 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 20891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958283 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20891 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 20626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958283 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20626 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 81224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958283 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81224 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 21436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958283 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21436 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 81228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958283 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81228 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 81374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958283 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81374 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 20634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958283 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20634 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 81506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958283 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81506 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 20749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958283 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20749 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339676 40243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95828 7.28688 7.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40243 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1662) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339676 CCMSLIB00016339676 40417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95828 7.28688 7.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40417 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1662) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339676 CCMSLIB00016339676 34839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95828 7.28688 7.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34839 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1662) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339676 CCMSLIB00016339676 34299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95828 7.28688 7.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34299 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1662) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339676 CCMSLIB00016339638 86853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958272 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86853 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 86728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958272 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86728 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 86710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958272 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86710 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 53233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958272 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53233 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 53449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958272 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53449 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 53210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958272 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53210 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00013576110 60647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958262 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60647 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 60651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958262 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60651 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00003140100 46514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958245 4.56759 9.0 0.0009918213 217.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46514 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013641467 51245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958238 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51245 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 51240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958238 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51240 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 51226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958238 0.0 6.0 0.0 243.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51226 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00012345748 66861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958231 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66861 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 66868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958231 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66868 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012176429 64998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958231 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64998 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012345748 66916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958231 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66916 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00000479701 65892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958231 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65892 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00012345748 66863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958231 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66863 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 66866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958231 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66866 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 66920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958231 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66920 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00013576226 20163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958225 0.0 10.0 0.0 303.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20163 1 Hesperetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.086 302.079 1 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N AIONOLUJZLIMTK Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576226 CCMSLIB00013576226 20162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958225 0.0 10.0 0.0 303.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20162 1 Hesperetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.086 302.079 1 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N AIONOLUJZLIMTK Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576226 CCMSLIB00011434986 76298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958218 0.0 8.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76298 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00013641347 20846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20846 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 61049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61049 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 20884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20884 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 20743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20743 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 20721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20721 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 61126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61126 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 60614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60614 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 20760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20760 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 20648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20648 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 61004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61004 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 60677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60677 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 20680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20680 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 20672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20672 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 60616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60616 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 60777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60777 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 60865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60865 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 60698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60698 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 60819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60819 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00005766958 16594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958211 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16594 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013641347 20647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20647 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 60681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958211 0.0 7.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60681 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641457 58107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958201 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58107 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 49133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958201 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49133 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 49290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958201 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49290 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 58419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958201 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58419 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00003137311 36723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.958192 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36723 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 36509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.958192 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36509 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 36808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.958192 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36808 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 36778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.958192 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36778 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 36543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.958192 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36543 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 36616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.958192 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36616 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00016340264 10887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95819 0.0 9.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10887 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 72692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95819 0.0 9.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72692 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 10632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95819 0.0 9.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10632 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00013576248 20479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958188 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20479 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 20480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958188 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20480 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00000479701 56773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958165 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56773 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013641353 27247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958156 2.85872 8.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27247 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 27508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958156 2.85872 8.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27508 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 27203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958156 2.85872 8.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27203 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00005766805 7228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958146 3.33134 9.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7228 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016340168 80144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958126 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80144 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 50266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958126 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50266 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 50252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958126 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50252 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 80119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958126 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80119 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 80047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958126 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80047 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016341359 58219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95811 2.12105 6.0 0.0009765625 460.416 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58219 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 1865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95811 2.12105 6.0 0.0009765625 460.416 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1865 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00011435154 40415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958106 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40415 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 34837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.958106 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34837 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00005726868 68425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958104 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68425 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00011432457 23579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.958096 0.0 10.0 0.0 447.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23579 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 447.358 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 447.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432457 CCMSLIB00016340222 67536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958091 3.34181 8.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67536 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 4731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.958091 3.34181 8.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4731 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00000569952 38589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958085 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38589 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00000479701 29290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95808 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29290 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00000479701 31179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958056 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31179 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010107223 71091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958036 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71091 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010107223 4351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.958009 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4351 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00000479701 69572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.958006 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69572 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00011435460 67951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957988 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67951 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 41393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957988 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41393 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00005766805 41819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957985 0.0 9.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41819 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013641347 40235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40235 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 40193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40193 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 40167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40167 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 34169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34169 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 40122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40122 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 34079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34079 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 40121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40121 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 34290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34290 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 40185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40185 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 40139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40139 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 34142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34142 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 34089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34089 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 40267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40267 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 40133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40133 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 34041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34041 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 34193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34193 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 34263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34263 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 34077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34077 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 34042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34042 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 34339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957982 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34339 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00000578853 26892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957976 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26892 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00000578853 57459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957976 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57459 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00003137402 24423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957938 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24423 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576378 2049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957924 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2049 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010107223 56628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95787 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56628 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010117503 48994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957864 3.61024 8.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48994 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00010111341 5871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957861 6.48016 6.0 0.0009918213 153.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5871 1 vanillin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 153.055 0.0 1 COc1cc(C=O)ccc1O """InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3""" 3 Positive BERKELEY-LAB 153.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H8O3 MWOOGOJBHIARFG-UHFFFAOYSA-N MWOOGOJBHIARFG Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111341 CCMSLIB00011435154 46247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957861 0.0 11.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46247 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 6117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957861 0.0 11.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6117 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00010111341 5869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957861 6.48016 6.0 0.0009918213 153.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5869 1 vanillin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 153.055 0.0 1 COc1cc(C=O)ccc1O """InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3""" 3 Positive BERKELEY-LAB 153.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H8O3 MWOOGOJBHIARFG-UHFFFAOYSA-N MWOOGOJBHIARFG Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111341 CCMSLIB00010117503 69447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957856 3.61024 8.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69447 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00011434986 6447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957852 0.0 7.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6447 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00005766805 40508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957828 0.0 9.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40508 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00003139733 5655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957808 0.0 13.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5655 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139733 CCMSLIB00010107223 78293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957806 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78293 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00016340981 19839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957801 2.52841 10.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19839 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 31888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957801 2.52841 10.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31888 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 31939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957801 2.52841 10.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31939 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340153 29459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957795 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29459 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 68408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957795 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68408 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00000479701 5457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957795 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5457 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016340153 68518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957795 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68518 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 29664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957795 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29664 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 68361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957795 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68361 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 29384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957795 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29384 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016353674 54778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957787 3.18578 9.0 0.0010070801 316.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54778 1 2-phenylglycine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 316.117 315.111 1 p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1202 O=C(O)C(Cc1ccc(O)cc1)NC(C(=O)O)c1ccccc1 InChI=1S/C17H17NO5/c19-13-8-6-11(7-9-13)10-14(16(20)21)18-15(17(22)23)12-4-2-1-3-5-12/h1-9,14-15,18-19H,10H2,(H,20,21)(H,22,23) 1 Positive GNPS-ALKYLAMINES-LIBRARY 316.117 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H17NO5 ZMRWHIGBHMBVSU-UHFFFAOYSA-N ZMRWHIGBHMBVSU Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016353674 CCMSLIB00012176429 65387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957782 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65387 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010107223 39971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957781 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39971 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00005726579 42690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95778 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42690 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 42630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95778 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42630 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 23332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95778 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23332 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 22924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95778 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22924 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 23020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95778 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23020 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00006402323 79726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957774 0.0 12.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79726 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402323 CCMSLIB00013576307 45197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957767 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45197 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00016339638 48406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957763 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48406 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 82327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957763 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82327 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 82255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957763 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82255 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 82983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957763 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82983 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 48769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957763 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48769 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 48362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957763 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48362 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00013576351 56844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957734 1.05397 14.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56844 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00000479701 39505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957693 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39505 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00006582261 78633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95768 1.78742 20.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78633 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00011435460 2823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957676 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2823 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 84448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957676 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84448 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00013641457 33490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95767 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33490 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 45309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95767 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45309 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 33805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95767 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33805 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 45479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95767 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45479 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00010107673 2937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957664 0.0 15.0 0.0 522.286 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2937 1 Sodium taurodeoxycholate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 522.286 0.0 1 CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)""" 3 Positive BERKELEY-LAB 522.286 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S AWDRATDZQPNJFN-UHFFFAOYSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107673 CCMSLIB00003137402 73127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957649 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73127 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016340264 49076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957646 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49076 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 58012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957646 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58012 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 58427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957646 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58427 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00006679470 20158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957642 0.0 6.0 0.0 193.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20158 1 CITRIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037043 M+H 193.034 0.0 1 C(C(=O)O)C(CC(=O)O)(C(=O)O)O """InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)""" 3 positive MONA 193.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N KRKNYBCHXYNGOX Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679470 CCMSLIB00005766805 10595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957613 3.33134 9.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10595 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016341352 86287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957609 0.0 6.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86287 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 47990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957609 0.0 6.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47990 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016339621 19594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957608 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19594 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 32306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957608 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32306 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 31987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957608 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31987 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 32339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957608 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32339 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 19727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957608 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19727 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 19592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957608 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19592 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 19840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957608 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19840 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 19648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957608 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19648 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 32305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957608 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32305 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00013576307 34682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957602 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34682 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005884987 4823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.95758 2.51555 6.0 0.0010070801 400.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4823 1 Palmitoylcarnitine - eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 400.342 0.0 1 1935-18-8 CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3 1 Positive GNPS-LIBRARY 400.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold XOMRRQXKHMYMOC-UHFFFAOYSA-N XOMRRQXKHMYMOC Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884987 CCMSLIB00016341359 55276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95757 0.0 6.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55276 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 24163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95757 0.0 6.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24163 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00013641457 10322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957554 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10322 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 73086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957554 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73086 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 10313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957554 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10313 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 73043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957554 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73043 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00016339688 27729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957548 7.28688 9.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27729 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 39085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957548 7.28688 9.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39085 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 27431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957548 7.28688 9.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27431 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 38924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957548 7.28688 9.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38924 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00010107223 68116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957546 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68116 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00016340981 58360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957545 0.0 10.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58360 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 1869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957545 0.0 10.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1869 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 1843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957545 0.0 10.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1843 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00000221715 23141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957538 5.66367 7.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23141 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00016211583 29510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95753 0.0 11.0 0.0 369.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29510 1 curcumine [CCS=203.6671142578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 369.134 368.126 1 O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211583 CCMSLIB00016211583 20043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95753 0.0 11.0 0.0 369.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20043 1 curcumine [CCS=203.6671142578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 369.134 368.126 1 O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211583 CCMSLIB00016211542 87035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957515 1.85145 9.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87035 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00016211542 53770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957515 1.85145 9.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53770 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00011435460 52024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957512 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52024 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 73850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957512 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73850 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011434986 39114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957488 0.0 8.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39114 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 27768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957488 0.0 8.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27768 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00003137311 36447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.957472 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36447 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 36371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.957472 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36371 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 36291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.957472 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36291 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 36216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.957472 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36216 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 36240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.957472 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36240 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00003137311 36415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.957472 9.03083 6.0 0.0029907227 331.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36415 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00010107223 44568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957454 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44568 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010110164 26540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957414 0.0 16.0 0.0 359.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26540 1 3a-hydroxy-5b-cholan-24-oate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 359.294 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C """InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 359.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O3 SMEROWZSTRWXGI-UHFFFAOYSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110164 CCMSLIB00000479701 53977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957404 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53977 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576281 84741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95738 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84741 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00003139932 68207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957372 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68207 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00005726579 86013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957372 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86013 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00003139932 690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957372 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_690 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00005726579 86182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957372 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86182 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 69371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957372 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69371 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 68305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957372 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68305 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 69116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957372 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69116 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005766805 15263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95735 3.33134 9.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15263 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006380608 65791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957318 6.0833 6.0 0.0009918213 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65791 1 Umbelliferone ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 163.04 162.032 1 O=C1OC=2C=C(O)C=CC2C=C1 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 1 Positive BMDMS-NP 163.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006380608 CCMSLIB00000479701 21542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957299 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21542 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016340264 38984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957294 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38984 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 27551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957294 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27551 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 27847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957294 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27847 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00010107223 62138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957292 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62138 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00006679658 48350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957284 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48350 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 47899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957284 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47899 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 48390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957284 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48390 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 48372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957284 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48372 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 48435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957284 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48435 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 47938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957284 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47938 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 48357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957284 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48357 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 47978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957284 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47978 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 48463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957284 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48463 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00016341402 19858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957277 2.01647 6.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19858 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00016341402 31930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957277 2.01647 6.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31930 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00010125465 73116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95727 3.71385 11.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73116 1 Estrone-d4 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125465 CCMSLIB00013576281 20176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957262 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20176 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00010107223 81148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95723 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81148 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00013641457 7924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957226 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7924 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 8107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957226 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8107 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 38937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957226 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38937 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 39254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957226 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39254 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00000578853 56109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957224 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56109 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00010107223 66036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957203 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66036 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010107223 42057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957199 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42057 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010107223 74254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957198 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74254 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00013576591 22690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957187 1.55448 18.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22690 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576759 3447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957187 4.91026 6.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3447 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576759 CCMSLIB00005726579 81495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957179 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81495 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 21420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957179 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21420 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 20785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957179 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20785 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 81548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957179 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81548 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 21498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957179 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21498 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00011435154 67459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957173 0.0 11.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67459 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 4594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957173 0.0 11.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4594 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435460 38889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957164 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38889 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 7902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957164 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7902 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00010107223 70425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95716 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70425 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00011436150 29563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957128 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29563 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00013641457 13470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957128 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13470 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 13376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957128 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13376 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00011436150 47205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957128 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47205 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00013641457 1231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957128 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1231 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 1318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957128 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1318 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00010107223 87412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95712 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87412 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00006380608 55992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95711 6.0833 6.0 0.0009918213 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55992 1 Umbelliferone ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 163.04 162.032 1 O=C1OC=2C=C(O)C=CC2C=C1 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 1 Positive BMDMS-NP 163.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006380608 CCMSLIB00013641457 51236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957103 0.0 6.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51236 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 51247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957103 0.0 6.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51247 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013640959 27684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27684 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 27792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27792 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 27602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27602 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 27587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27587 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 27564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27564 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 27505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27505 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 27450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27450 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 27734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27734 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 27682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27682 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 55618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55618 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 27500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27500 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 55565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55565 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 55630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55630 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 55604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55604 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 55532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55532 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 55562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957083 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55562 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00012365108 36342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957076 0.0 6.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36342 1 N-[3-(1H-indol-3-yl)propanoyl]norleucine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 303.17 302.163 1 CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h4-6,8,11,15,18H,2-3,7,9-10H2,1H3,(H,19,20)(H,21,22) FAKSLANWEKLGIV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 FAKSLANWEKLGIV-UHFFFAOYSA-N FAKSLANWEKLGIV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012365108 CCMSLIB00012365108 36382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957076 0.0 6.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36382 1 N-[3-(1H-indol-3-yl)propanoyl]norleucine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 303.17 302.163 1 CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h4-6,8,11,15,18H,2-3,7,9-10H2,1H3,(H,19,20)(H,21,22) FAKSLANWEKLGIV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 FAKSLANWEKLGIV-UHFFFAOYSA-N FAKSLANWEKLGIV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012365108 CCMSLIB00012365108 36390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957076 0.0 6.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36390 1 N-[3-(1H-indol-3-yl)propanoyl]norleucine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 303.17 302.163 1 CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h4-6,8,11,15,18H,2-3,7,9-10H2,1H3,(H,19,20)(H,21,22) FAKSLANWEKLGIV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 FAKSLANWEKLGIV-UHFFFAOYSA-N FAKSLANWEKLGIV Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012365108 CCMSLIB00004693658 3133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957075 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3133 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 84618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957075 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84618 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00016341390 15155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95707 2.08319 6.0 0.0010070801 483.432 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15155 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 84079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95707 2.08319 6.0 0.0010070801 483.432 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84079 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00004693658 13331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957047 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13331 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 1321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.957047 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1321 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00005464417 77080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957042 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77080 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00011435154 39083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.957025 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39083 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 27727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957025 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27727 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00005766805 3611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.957015 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3611 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016339705 53421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957002 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53421 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 86977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957002 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86977 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 53667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.957002 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53667 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 86839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.957002 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86839 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339621 13389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95699 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13389 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 60889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95699 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60889 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 12836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95699 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12836 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 12606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95699 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12606 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 13119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95699 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13119 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 12598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95699 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12598 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 61049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95699 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61049 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 60897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95699 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60897 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 61231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95699 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61231 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 61419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95699 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61419 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016338934 69549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956964 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69549 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 85944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956964 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85944 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 86040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956964 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86040 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 86282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956964 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86282 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 86290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956964 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86290 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 69012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956964 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69012 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 69536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956964 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69536 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 69165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956964 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69165 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00003137138 16395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956931 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16395 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00003139932 68553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956921 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68553 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 29728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956921 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29728 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00005726579 83661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956908 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83661 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 16122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956908 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16122 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 15141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956908 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15141 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 16017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956908 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16017 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 83596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956908 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83596 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00010107223 38805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956895 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38805 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010107223 22493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956895 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22493 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00006114445 47326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956888 0.0 7.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47326 1 Guanine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 152.057 0.0 1 c1[nH]c2c(=O)[nH]c(nc2n1)N InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) 1 Positive BIRMINGHAM-UHPLC-MS-POS 152.057 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114445 CCMSLIB00000578852 62049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956888 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62049 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00000578852 48751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956888 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48751 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00006582753 31539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95688 0.0 15.0 0.0 595.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31539 1 Trp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32-,34-,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-OCPXEBAWSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582753 CCMSLIB00004693658 39152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956877 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39152 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 27852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956877 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27852 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00011432525 767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956877 1.78742 18.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_767 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432525 CCMSLIB00005733063 77390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956853 3.87076 8.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77390 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00005733063 32380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956853 3.87076 8.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32380 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00011435154 38110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956839 0.0 11.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38110 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 46560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956839 0.0 11.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46560 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 37094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956836 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37094 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00004693658 76381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956836 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76381 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00011435154 53096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956836 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53096 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00004693658 75834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956836 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75834 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00003135955 12366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956829 0.0 12.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12366 1 Spectral Match to (-)-N-Acetylneuraminic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 310.113 0.0 1 131486 3 Positive GNPS-NIST14-MATCHES 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135955 CCMSLIB00003135955 12385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956829 0.0 12.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12385 1 Spectral Match to (-)-N-Acetylneuraminic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 310.113 0.0 1 131486 3 Positive GNPS-NIST14-MATCHES 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135955 CCMSLIB00013576248 23274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956827 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23274 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 23275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956827 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23275 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00003139932 19729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956818 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19729 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 31727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956818 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31727 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00010103137 77969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956812 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77969 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 19488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956812 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19488 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00013583465 39268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95681 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39268 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013583465 39265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95681 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39265 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013583465 39294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95681 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39294 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00005764095 47886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956795 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47886 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00013576378 3396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956795 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3396 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00003137138 69181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956788 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69181 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00010107223 1796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956785 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1796 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010107223 3843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95677 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3843 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00016340270 18147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956758 0.0 8.0 0.0 308.186 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18147 1 Candidate Tyrosine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 308.186 308.186 0 CCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-16(20)18-15(17(21)22)12-13-8-10-14(19)11-9-13/h8-11,15,19H,2-7,12H2,1H3,(H,18,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 308.186 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO4 CNDGPTOBKYTGSG-UHFFFAOYSA-N CNDGPTOBKYTGSG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340270 CCMSLIB00016340270 79893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956758 0.0 8.0 0.0 308.186 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79893 1 Candidate Tyrosine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 308.186 308.186 0 CCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-16(20)18-15(17(21)22)12-13-8-10-14(19)11-9-13/h8-11,15,19H,2-7,12H2,1H3,(H,18,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 308.186 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO4 CNDGPTOBKYTGSG-UHFFFAOYSA-N CNDGPTOBKYTGSG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340270 CCMSLIB00005766805 55398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956755 3.33134 9.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55398 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00010114140 76787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956731 3.71385 11.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76787 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00013576718 50015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95672 0.0 10.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50015 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00005733063 69668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95672 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69668 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00011435460 19766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95671 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19766 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00003140225 29115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956695 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29115 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00016340264 34655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956685 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34655 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 34961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956685 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34961 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 40313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956685 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40313 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00010103137 36481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956678 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36481 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 52924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956678 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52924 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00000479701 3177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956677 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3177 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341359 34661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95667 0.0 6.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34661 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00016341359 40316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95667 0.0 6.0 0.0 460.415 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40316 1 Candidate Tyramine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 460.415 460.415 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 460.415 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341359 CCMSLIB00003135955 23912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956646 0.0 12.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23912 1 Spectral Match to (-)-N-Acetylneuraminic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 310.113 0.0 1 131486 3 Positive GNPS-NIST14-MATCHES 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135955 CCMSLIB00003135955 23878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956646 0.0 12.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23878 1 Spectral Match to (-)-N-Acetylneuraminic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 310.113 0.0 1 131486 3 Positive GNPS-NIST14-MATCHES 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135955 CCMSLIB00005766805 72832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956619 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72832 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013641457 24585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956605 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24585 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 55326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956605 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55326 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 24256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956605 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24256 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 55502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956605 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55502 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00012372239 65166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95657 0.0 6.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65166 1 SCHEMBL4159712 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 250.144 249.136 1 Cc1cc(C(=O)NC(CC(C)C)C(=O)O)ccc1 InChI=1S/C14H19NO3/c1-9(2)7-12(14(17)18)15-13(16)11-6-4-5-10(3)8-11/h4-6,8-9,12H,7H2,1-3H3,(H,15,16)(H,17,18) NXVNYFBAKNMHHU-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 NXVNYFBAKNMHHU-UHFFFAOYSA-N NXVNYFBAKNMHHU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012372239 CCMSLIB00012372239 65186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95657 0.0 6.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65186 1 SCHEMBL4159712 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 250.144 249.136 1 Cc1cc(C(=O)NC(CC(C)C)C(=O)O)ccc1 InChI=1S/C14H19NO3/c1-9(2)7-12(14(17)18)15-13(16)11-6-4-5-10(3)8-11/h4-6,8-9,12H,7H2,1-3H3,(H,15,16)(H,17,18) NXVNYFBAKNMHHU-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 NXVNYFBAKNMHHU-UHFFFAOYSA-N NXVNYFBAKNMHHU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012372239 CCMSLIB00012372239 65164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95657 0.0 6.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65164 1 SCHEMBL4159712 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 250.144 249.136 1 Cc1cc(C(=O)NC(CC(C)C)C(=O)O)ccc1 InChI=1S/C14H19NO3/c1-9(2)7-12(14(17)18)15-13(16)11-6-4-5-10(3)8-11/h4-6,8-9,12H,7H2,1-3H3,(H,15,16)(H,17,18) NXVNYFBAKNMHHU-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 NXVNYFBAKNMHHU-UHFFFAOYSA-N NXVNYFBAKNMHHU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012372239 CCMSLIB00013576115 70543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956568 0.0 7.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70543 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576115 CCMSLIB00011435460 21296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956559 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21296 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 81423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956559 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81423 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00012869681 60314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956559 0.0 6.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60314 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869681 CCMSLIB00013576281 76454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956542 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76454 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00016339619 59242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956542 0.0 7.0 0.0 258.206 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59242 1 Candidate GABA-C10:0 (delta mass:154.1354) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCCCC(=O)NCCC(=O)O InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-12(15)14-11-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3 UXYLDVKJEPKPBF-UHFFFAOYSA-N UXYLDVKJEPKPBF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339619 CCMSLIB00006380608 17596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956416 6.0833 6.0 0.0009918213 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17596 1 Umbelliferone ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 163.04 162.032 1 O=C1OC=2C=C(O)C=CC2C=C1 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 1 Positive BMDMS-NP 163.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006380608 CCMSLIB00004693658 68145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956401 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68145 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 41769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956401 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41769 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00000479701 62447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956385 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62447 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00006124013 7981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956382 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7981 1 (.+/-.)-trans-Nerolidol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H26O FQTLCLSUCSAZDY-SDNWHVSQSA-N FQTLCLSUCSAZDY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids|Monoterpenoids Acyclic monoterpenoids|Farnesane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124013 CCMSLIB00011436150 37200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956382 0.0 7.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37200 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 53164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956382 0.0 7.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53164 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00006452087 79216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956373 102.07508 6.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79216 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00005726579 46638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956367 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46638 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 46858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956367 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46858 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 45852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956367 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45852 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 30697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956367 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30697 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 30827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956367 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30827 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00004693658 87974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956353 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87974 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 67207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956353 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67207 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00011435154 68065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956352 0.0 11.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68065 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 41603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956352 0.0 11.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41603 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00005726579 1114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956346 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1114 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 1940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956346 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1940 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 1935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956346 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1935 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 58340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956346 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58340 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 58402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956346 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58402 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00003137138 21472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956345 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21472 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00005760859 82740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95633 0.0 6.0 0.0 233.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82740 1 Massbank:LU084004 Nalidixic acid|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ESI Hybrid FT Isolated Massbank Massbank M+H 233.092 0.0 1 389-08-2 CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 3 Positive MASSBANK 233.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N MHWLWQUZZRMNGJ Organoheterocyclic compounds Diazanaphthalenes Naphthyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760859 CCMSLIB00013576346 44539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956315 3.22246 12.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44539 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00000479701 55929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956298 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55929 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00005766805 82837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956298 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82837 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00010107223 54164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956292 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54164 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00013576307 69175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956288 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69175 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00010103137 29734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956274 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29734 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 68559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956274 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68559 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00005766805 76766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956262 3.33134 9.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76766 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00011435154 45405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956246 3.05863 10.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45405 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 33664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956246 3.05863 10.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33664 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00003135837 9670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956243 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9670 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00011435460 90 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956238 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_90 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 23903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956238 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23903 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00005726579 77470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956232 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77470 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 77425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956232 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77425 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 76986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956232 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76986 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 2604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956232 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2604 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 2572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956232 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2572 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005766805 61429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956212 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61429 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00010107223 70332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956211 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70332 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00013576110 42890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95621 0.0 7.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42890 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 42887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95621 0.0 7.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42887 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00005726868 76290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956208 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76290 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00010107223 16259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956198 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16259 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00005726579 19832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95619 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19832 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 32035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95619 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32035 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 32040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95619 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32040 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 32034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95619 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32034 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 19873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95619 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19873 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00010118373 56387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956188 0.0 7.0 0.0 208.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56387 1 3-[N-(4-methylphenyl)carbamoyl]propanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 208.097 0.0 1 Cc1ccc(NC(=O)CCC(=O)O)cc1 """InChI=1S/C11H13NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)""" 3 Positive BERKELEY-LAB 208.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H13NO3 OHHAQFFMXQEGMP-UHFFFAOYSA-N OHHAQFFMXQEGMP Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118373 CCMSLIB00013576378 69459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956175 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69459 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00000578852 4204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956163 0.0 7.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4204 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00013639032 55718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956152 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55718 1 Umbelliferon ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 163.039 162.14 1 93-35-6 O=C1OC=2C=C(O)C=CC2C=C1 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 1 Positive WINE-DB-ORBITRAP 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639032 CCMSLIB00003137247 61312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95615 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61312 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00010107223 78714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956144 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78714 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00016339688 88319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956131 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88319 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 81534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956131 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81534 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 82235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956131 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82235 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 88102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956131 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88102 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00010106165 23143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.956127 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23143 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00016211529 48853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956124 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48853 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 81754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956124 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81754 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016340153 82686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956106 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82686 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 48747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956106 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48747 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 48603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956106 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48603 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 48646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956106 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48646 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 82944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956106 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82944 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 82756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956106 0.0 9.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82756 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00006582755 84337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956085 5.3319 17.0 0.0030517578 572.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84337 1 Tyr-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-JEDQFPGTSA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582755 CCMSLIB00012345748 44266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956076 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44266 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 44257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956076 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44257 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 44287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956076 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44287 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 44292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956076 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44292 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 44259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956076 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44259 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 44269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.956076 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44269 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00010113342 71562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956069 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71562 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 71683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956069 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71683 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 71644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956069 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71644 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 71603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.956069 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71603 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00000569952 10208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956009 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10208 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00000569952 19473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956009 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19473 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00011435708 74070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956008 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74070 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 52151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956008 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52151 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 73932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.956008 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73932 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00000479701 26278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.956003 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26278 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010120445 44661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955979 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44661 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 44655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955979 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44655 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00011435460 17428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955965 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17428 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 80576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955965 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80576 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00005764095 8207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955936 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8207 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00005726579 9154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955929 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9154 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 30790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955929 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30790 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 8375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955929 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8375 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 30686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955929 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30686 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 8969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955929 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8969 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00013576281 37804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955921 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37804 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576378 11094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955907 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11094 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00000479701 45950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955879 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45950 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00000479701 21385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955876 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21385 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00011435154 80792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955871 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80792 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 17809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955871 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17809 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00005766805 53457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955859 3.33134 9.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53457 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00010117503 8129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95585 3.61024 7.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8129 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00013576351 54542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95584 0.0 14.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54542 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00005766958 4956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955838 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4956 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00003137402 48506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955797 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48506 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00000479701 42785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955797 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42785 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013641510 4056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955796 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4056 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 4803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955796 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4803 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 3372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955796 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3372 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 3338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955796 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3338 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00005467945 4 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955795 3.68655 9.0 0.0020141602 546.356 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4 1 Histidine conjugated cholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 546.354 0.0 1 C[CH](CCC(N[CH](CC1=CNC=N1)C(O)=O)=O)[CH]2CC[C]3([H])[C]4([H])[CH](O)C[C]5([H])C[CH](O)CC[C]5(C)[CH]4C[CH](O)[C]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39) 3 Positive GNPS-LIBRARY 546.354 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H47N3O6 GOBIDZCUVCOUAI-UHFFFAOYSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467945 CCMSLIB00011435708 68768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955772 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68768 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 30331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955772 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30331 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 30183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955772 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30183 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00006582245 72350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955767 0.0 19.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72350 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00010107223 67605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955763 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67605 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00011435999 34741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955762 0.0 9.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34741 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00013576395 28363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955754 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28363 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 28409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955754 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28409 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00013576395 46482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955754 0.0 7.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46482 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576395 CCMSLIB00003140225 40080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955751 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40080 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 40000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955751 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40000 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 40009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955751 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40009 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00004693658 9284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955746 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9284 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 30851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955746 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30851 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00005766805 3557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95572 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3557 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006582245 38016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955718 2.1123 19.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38016 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00010107223 36455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955712 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36455 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00003137402 43070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955705 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43070 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013641457 81804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955701 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81804 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 49111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955701 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49111 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 48882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955701 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48882 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 82194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955701 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82194 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00000479701 32286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955681 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32286 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00006114527 4276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955669 3.96487 18.0 0.0019836426 500.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4276 1 Taurodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114527 CCMSLIB00006412150 65808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955663 14.63968 6.0 0.0039978027 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65808 1 5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 273.08 272.068 1 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive BMDMS-NP 273.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006412150 CCMSLIB00005766958 66557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955625 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66557 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010103137 49022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955606 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49022 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 57384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955606 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57384 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00016340222 86204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955601 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86204 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 69414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955601 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69414 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00012176429 4138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955584 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4138 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00005766958 14527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955577 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14527 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006582200 14652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955575 1.99018 20.0 0.0010375977 521.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14652 1 Gln-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582200 CCMSLIB00005766958 6334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955562 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6334 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005885081 43438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955545 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43438 1 Citruline - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 176.103 0.0 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 1 Positive GNPS-LIBRARY 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885081 CCMSLIB00005766805 24342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955534 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24342 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00010107223 22663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955529 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22663 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00013576307 34681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955494 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34681 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00006582219 56116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955468 0.0 16.0 0.0 540.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56116 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582219 CCMSLIB00006582219 56862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955468 0.0 16.0 0.0 540.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56862 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582219 CCMSLIB00006582219 56805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955468 0.0 16.0 0.0 540.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56805 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582219 CCMSLIB00006582219 56196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955468 0.0 16.0 0.0 540.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56196 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582219 CCMSLIB00013641353 55764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955461 2.85872 8.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55764 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 55516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955461 2.85872 8.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55516 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 55761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955461 2.85872 8.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55761 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00003139733 40777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955453 0.0 8.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40777 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139733 CCMSLIB00003139733 40770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955453 0.0 8.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40770 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139733 CCMSLIB00003139733 40779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955453 0.0 8.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40779 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139733 CCMSLIB00004693658 67585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95545 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67585 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 4829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95545 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4829 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00005726579 87090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955429 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87090 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 86590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955429 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86590 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 6397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955429 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6397 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 87092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955429 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87092 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 6458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955429 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6458 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00010107223 88092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955426 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88092 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00016212349 70971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955426 3.10718 7.0 0.0010070801 324.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70971 1 4-cyanobenzoic acid_9-aminoacridine [CCS=184.32516479492188] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 324.114 323.106 1 N#Cc1ccc(C(=O)Nc2c3ccccc3nc3ccccc23)cc1 InChI=1S/C21H13N3O/c22-13-14-9-11-15(12-10-14)21(25)24-20-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)20/h1-12H,(H,23,24,25) 1 Positive GNPS-ION-MOBILITY-LIBRARY 324.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold H3N COYDCHRAEIFJPK-UHFFFAOYSA-N COYDCHRAEIFJPK Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212349 CCMSLIB00012345748 24789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955415 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24789 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 24784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955415 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24784 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 24780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955415 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24780 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 24782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955415 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24782 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 24793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955415 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24793 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 24778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955415 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24778 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00011434986 55458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955412 0.0 7.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55458 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 24491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955412 0.0 7.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24491 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00010107223 71908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955406 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71908 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00011435154 68824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955357 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68824 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 30432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955357 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30432 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00013576351 86732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955327 0.0 14.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86732 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00005435561 5377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.955314 3.90117 20.0 0.0020141602 516.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5377 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 516.297 515.292 1 ?81-24-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 1 Positive BILELIB19 516.297 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435561 CCMSLIB00010103137 20908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955311 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20908 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 81384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955311 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81384 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00004693658 78354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95531 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78354 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 20203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95531 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20203 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00000578852 35357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955308 3.87076 8.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35357 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00013641457 38268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955302 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38268 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 38179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955302 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38179 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 27770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955302 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27770 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 27644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955302 4.07487 7.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27644 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00000221292 70029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955297 0.0 8.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70029 1 ReSpect:PT106370 Sodium pantothenate|Vitamin B5|D-Pantothenic Acid|(R)-Pantothenate|(R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 220.118 0.0 1 79-83-4 CC(C)(CO)C(C(=O)NCCC(=O)O)O 1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1/f/h10,12H 3 Positive RESPECT 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221292 CCMSLIB00005733063 55246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955287 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55246 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00000569952 31456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955287 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31456 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00011435999 81817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955285 0.0 9.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81817 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00011435154 61601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955279 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61601 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 21143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955279 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21143 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00005726579 68106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955275 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68106 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 68044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955275 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68044 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 42058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955275 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42058 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 41557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955275 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41557 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 41675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955275 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41675 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00012345748 46977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955248 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46977 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 46980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955248 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46980 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 47009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955248 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_47009 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 46973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955248 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46973 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 46971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955248 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46971 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 47004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955248 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_47004 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00013641457 80960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955227 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80960 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 17508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955227 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17508 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00010107223 39026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955227 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39026 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00013641457 80618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955227 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80618 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 18079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955227 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18079 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00012176429 48298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955165 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48298 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012875045 65206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955163 4.3017 6.0 0.0010070801 234.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65206 1 (2R)-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 234.112 233.105 1 Cc1cc(C(=O)N2CCC[C@@H]2C(=O)O)ccc1 InChI=1S/C13H15NO3/c1-9-4-2-5-10(8-9)12(15)14-7-3-6-11(14)13(16)17/h2,4-5,8,11H,3,6-7H2,1H3,(H,16,17)/t11-/m1/s1 ITKCGEBAAOLKSC-LLVKDONJSA-N 1 Positive MSNLIB-POSITIVE 234.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H15NO3 ITKCGEBAAOLKSC-LLVKDONJSA-N ITKCGEBAAOLKSC mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012875045 CCMSLIB00005762293 74343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955162 0.0 15.0 0.0 325.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74343 1 Massbank:LU027003 Quinine|(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol ESI Hybrid FT Isolated Massbank Massbank M+H 325.191 0.0 1 130-95-0 C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 3 Positive MASSBANK 325.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O2 LOUPRKONTZGTKE-WZBLMQSHSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762293 CCMSLIB00005762293 74329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955162 0.0 15.0 0.0 325.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74329 1 Massbank:LU027003 Quinine|(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol ESI Hybrid FT Isolated Massbank Massbank M+H 325.191 0.0 1 130-95-0 C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 3 Positive MASSBANK 325.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O2 LOUPRKONTZGTKE-WZBLMQSHSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762293 CCMSLIB00005762293 74335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955162 0.0 15.0 0.0 325.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74335 1 Massbank:LU027003 Quinine|(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol ESI Hybrid FT Isolated Massbank Massbank M+H 325.191 0.0 1 130-95-0 C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 3 Positive MASSBANK 325.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O2 LOUPRKONTZGTKE-WZBLMQSHSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762293 CCMSLIB00005762293 74339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955162 0.0 15.0 0.0 325.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74339 1 Massbank:LU027003 Quinine|(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol ESI Hybrid FT Isolated Massbank Massbank M+H 325.191 0.0 1 130-95-0 C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 3 Positive MASSBANK 325.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O2 LOUPRKONTZGTKE-WZBLMQSHSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762293 CCMSLIB00005762293 74332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955162 0.0 15.0 0.0 325.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74332 1 Massbank:LU027003 Quinine|(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol ESI Hybrid FT Isolated Massbank Massbank M+H 325.191 0.0 1 130-95-0 C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 3 Positive MASSBANK 325.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O2 LOUPRKONTZGTKE-WZBLMQSHSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762293 CCMSLIB00013576671 21084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955153 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21084 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00011435460 86172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955131 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86172 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 48356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955131 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48356 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435708 33602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955121 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33602 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 33499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955121 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33499 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 45370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955121 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45370 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00005726579 53153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95512 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53153 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 36263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95512 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36263 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 37056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95512 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37056 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 37177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95512 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37177 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 53075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95512 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53075 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005435584 8600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.955117 1.98665 6.0 0.0010375977 522.286 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8600 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.285 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 522.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435584 CCMSLIB00010124111 20377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955116 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20377 1 NEROLIDOL CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 C=CC(C)(O)CCC=C(C)CCC=C(C)C """InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O FQTLCLSUCSAZDY-UHFFFAOYSA-N FQTLCLSUCSAZDY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids|Monoterpenoids Acyclic monoterpenoids|Farnesane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124111 CCMSLIB00000479701 86018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955102 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86018 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010102315 46402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955096 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46402 1 indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 203.095 1 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102315 CCMSLIB00013576374 68565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95509 5.50058 8.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68565 1 sorbitol (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.086 182.079 1 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576374 CCMSLIB00012421495 31065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955087 0.0 6.0 0.0 306.012 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31065 1 1428371-99-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 306.012 323.016 1 O=C(NCCC(O)c1cocc1)c1cc(Br)ccc1 InChI=1S/C14H14BrNO3/c15-12-3-1-2-10(8-12)14(18)16-6-4-13(17)11-5-7-19-9-11/h1-3,5,7-9,13,17H,4,6H2,(H,16,18) ZIHNLTWEOPCJHG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 306.012 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H14BrNO3 ZIHNLTWEOPCJHG-UHFFFAOYSA-N ZIHNLTWEOPCJHG mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012421495 CCMSLIB00012421495 31060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955087 0.0 6.0 0.0 306.012 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31060 1 1428371-99-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 306.012 323.016 1 O=C(NCCC(O)c1cocc1)c1cc(Br)ccc1 InChI=1S/C14H14BrNO3/c15-12-3-1-2-10(8-12)14(18)16-6-4-13(17)11-5-7-19-9-11/h1-3,5,7-9,13,17H,4,6H2,(H,16,18) ZIHNLTWEOPCJHG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 306.012 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H14BrNO3 ZIHNLTWEOPCJHG-UHFFFAOYSA-N ZIHNLTWEOPCJHG mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012421495 CCMSLIB00012421495 31045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955087 0.0 6.0 0.0 306.012 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31045 1 1428371-99-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 306.012 323.016 1 O=C(NCCC(O)c1cocc1)c1cc(Br)ccc1 InChI=1S/C14H14BrNO3/c15-12-3-1-2-10(8-12)14(18)16-6-4-13(17)11-5-7-19-9-11/h1-3,5,7-9,13,17H,4,6H2,(H,16,18) ZIHNLTWEOPCJHG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 306.012 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H14BrNO3 ZIHNLTWEOPCJHG-UHFFFAOYSA-N ZIHNLTWEOPCJHG mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012421495 CCMSLIB00011435708 72758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955085 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72758 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 10699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955085 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10699 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 10760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955085 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10760 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00000479701 39341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955061 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39341 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576718 55303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955045 1.69775 11.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55303 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00012793560 69381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955044 65.10111 6.0 0.016998291 261.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69381 1 SCHEMBL5836180 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 261.106 260.098 1 Cc1ccccc1C(=O)Nc1ncc(C(C)C)s1 InChI=1S/C14H16N2OS/c1-9(2)12-8-15-14(18-12)16-13(17)11-7-5-4-6-10(11)3/h4-9H,1-3H3,(H,15,16,17) IZDXMEGQUIJBCN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 261.106 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2OS IZDXMEGQUIJBCN-UHFFFAOYSA-N IZDXMEGQUIJBCN mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012793560 CCMSLIB00012793560 69389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955044 65.10111 6.0 0.016998291 261.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69389 1 SCHEMBL5836180 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 261.106 260.098 1 Cc1ccccc1C(=O)Nc1ncc(C(C)C)s1 InChI=1S/C14H16N2OS/c1-9(2)12-8-15-14(18-12)16-13(17)11-7-5-4-6-10(11)3/h4-9H,1-3H3,(H,15,16,17) IZDXMEGQUIJBCN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 261.106 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2OS IZDXMEGQUIJBCN-UHFFFAOYSA-N IZDXMEGQUIJBCN mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012793560 CCMSLIB00006380608 35131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955037 6.0833 6.0 0.0009918213 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35131 1 Umbelliferone ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 163.04 162.032 1 O=C1OC=2C=C(O)C=CC2C=C1 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 1 Positive BMDMS-NP 163.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006380608 CCMSLIB00013576307 299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955035 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_299 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00010102896 12389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.955035 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12389 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00004693658 24159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955013 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24159 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955013 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_514 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00013576248 54917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955009 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54917 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 54918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.955009 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54918 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00011435154 84538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.955007 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84538 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 2994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.955007 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2994 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00005726579 64405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954999 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64405 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 63977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954999 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63977 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 20971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954999 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20971 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 21027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954999 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21027 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 64497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954999 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64497 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00016341151 58287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954996 0.0 8.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58287 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 49231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954996 0.0 8.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49231 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00003138547 4971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954993 38.2932 6.0 0.014984131 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4971 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo M+H 391.3 0.0 1 117840 3 Positive GNPS-NIST14-MATCHES 391.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138547 CCMSLIB00003137402 9906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954989 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9906 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00010107223 31689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95498 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31689 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00013641457 30177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954976 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30177 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 68680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954976 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68680 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 68955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954976 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68955 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 30654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954976 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30654 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00016341133 59440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954958 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59440 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 59752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954958 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59752 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00013576378 28337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954941 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28337 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00003136691 36110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954928 0.0 9.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36110 1 Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 263.237 0.0 1 544718 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136691 CCMSLIB00006679621 47075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954906 0.0 7.0 0.0 189.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_47075 1 10-HYDROXYDECANOIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037274 M+H 189.149 0.0 1 C(CCCCC(=O)O)CCCCO """InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)""" 3 positive MONA 189.149 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H20O3 YJCJVMMDTBEITC-UHFFFAOYSA-N YJCJVMMDTBEITC Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679621 CCMSLIB00010120445 63806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954863 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63806 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00005464417 23886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954862 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23886 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00011435154 19941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954833 3.05863 9.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19941 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 78210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954833 3.05863 9.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78210 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00013576097 41919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954824 0.0 7.0 0.0 155.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41919 1 2,3-dihydroxy-benzoic acid (known structural isomers: 2; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 155.034 154.027 1 C1=CC(=C(C(=C1)O)O)C(=O)O InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 155.034 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H6O4 GLDQAMYCGOIJDV-UHFFFAOYSA-N GLDQAMYCGOIJDV Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576097 CCMSLIB00013576097 41910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954824 0.0 7.0 0.0 155.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41910 1 2,3-dihydroxy-benzoic acid (known structural isomers: 2; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 155.034 154.027 1 C1=CC(=C(C(=C1)O)O)C(=O)O InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 155.034 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H6O4 GLDQAMYCGOIJDV-UHFFFAOYSA-N GLDQAMYCGOIJDV Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576097 CCMSLIB00006680124 79376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954823 0.0 21.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79376 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00010106165 21956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954815 3.61024 8.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21956 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00011435660 55995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954781 8.03664 11.0 0.0039978027 497.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55995 1 tryptamine-C23:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 497.447 496.439 1 CCCCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H56N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33(36)34-28-27-30-29-35-32-25-23-22-24-31(30)32/h22-25,29,35H,2-21,26-28H2,1H3,(H,34,36) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 497.447 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H56N2O XJUYJAIYKWBPLY-UHFFFAOYSA-N XJUYJAIYKWBPLY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435660 CCMSLIB00011435660 55992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954781 8.03664 11.0 0.0039978027 497.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55992 1 tryptamine-C23:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 497.447 496.439 1 CCCCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H56N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33(36)34-28-27-30-29-35-32-25-23-22-24-31(30)32/h22-25,29,35H,2-21,26-28H2,1H3,(H,34,36) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 497.447 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H56N2O XJUYJAIYKWBPLY-UHFFFAOYSA-N XJUYJAIYKWBPLY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435660 CCMSLIB00011435660 56018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954781 8.03664 11.0 0.0039978027 497.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56018 1 tryptamine-C23:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 497.447 496.439 1 CCCCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H56N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33(36)34-28-27-30-29-35-32-25-23-22-24-31(30)32/h22-25,29,35H,2-21,26-28H2,1H3,(H,34,36) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 497.447 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H56N2O XJUYJAIYKWBPLY-UHFFFAOYSA-N XJUYJAIYKWBPLY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435660 CCMSLIB00013576281 54919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954757 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54919 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00011435154 51217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954755 0.0 6.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51217 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00000479701 32234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95473 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32234 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00005726579 4703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954728 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4703 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 4532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954728 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4532 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 67527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954728 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67527 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 67430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954728 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67430 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 3843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954728 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3843 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00003136549 13311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954727 0.0 8.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13311 1 Spectral Match to Dimethyl sebacate from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 231.159 230.152 1 106796 COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N ALOUNLDAKADEEB Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136549 CCMSLIB00012176429 1561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954682 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1561 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010107223 55330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954682 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55330 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00013576110 24877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954637 0.0 7.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24877 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 24870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954637 0.0 7.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24870 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00012346969 53028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954634 0.0 9.0 0.0 266.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53028 1 Nicotredole ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 266.129 265.122 1 O=C(NCCc1c[nH]c2ccccc12)c1cnccc1 InChI=1S/C16H15N3O/c20-16(13-4-3-8-17-10-13)18-9-7-12-11-19-15-6-2-1-5-14(12)15/h1-6,8,10-11,19H,7,9H2,(H,18,20) ZDAZUJBASMCUAK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 266.129 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H15N3O ZDAZUJBASMCUAK-UHFFFAOYSA-N ZDAZUJBASMCUAK Organoheterocyclic compounds Indoles and derivatives Indoles Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012346969 CCMSLIB00005463909 54177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95463 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54177 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00003137276 22704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954623 19.76917 6.0 0.0030059814 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22704 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 152.054 0.0 1 73405 3 Positive GNPS-NIST14-MATCHES 152.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137276 CCMSLIB00003137402 78706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954613 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78706 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016340281 61208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954611 0.0 7.0 0.0 310.213 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61208 1 Candidate Histidine-C10:0 (delta mass:154.1359) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 310.213 310.213 0 CCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 310.213 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H27N3O3 BKVABDKAKQZLJF-UHFFFAOYSA-N BKVABDKAKQZLJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340281 CCMSLIB00016340281 13090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954611 0.0 7.0 0.0 310.213 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13090 1 Candidate Histidine-C10:0 (delta mass:154.1359) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 310.213 310.213 0 CCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 310.213 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H27N3O3 BKVABDKAKQZLJF-UHFFFAOYSA-N BKVABDKAKQZLJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340281 CCMSLIB00004693658 61845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954609 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61845 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00004693658 21280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954609 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21280 1 Tryptamine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002595 [M+H]+ 161.107 0.0 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 3 positive MONA 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693658 CCMSLIB00011435708 13447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954586 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13447 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 1262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954586 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1262 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 13419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954586 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13419 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00006582261 23497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954582 1.78742 20.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23497 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00010122464 31912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954567 0.0 13.0 0.0 613.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31912 1 Untitled CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 613.239 0.0 1 COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C """InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)""" 3 Positive BERKELEY-LAB 613.239 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H36N2O11 YJQPYGGHQPGBLI-UHFFFAOYSA-N YJQPYGGHQPGBLI Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122464 CCMSLIB00011435460 88199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954567 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88199 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00003140080 20489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954551 5.50058 9.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20489 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00013576378 27276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954491 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27276 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576097 48050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954469 0.0 7.0 0.0 155.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48050 1 2,3-dihydroxy-benzoic acid (known structural isomers: 2; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 155.034 154.027 1 C1=CC(=C(C(=C1)O)O)C(=O)O InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 155.034 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H6O4 GLDQAMYCGOIJDV-UHFFFAOYSA-N GLDQAMYCGOIJDV Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576097 CCMSLIB00011434986 10821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954456 0.0 7.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10821 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 72795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954456 0.0 7.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72795 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00003137402 81136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954443 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81136 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00010118373 36492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954439 0.0 7.0 0.0 208.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36492 1 3-[N-(4-methylphenyl)carbamoyl]propanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 208.097 0.0 1 Cc1ccc(NC(=O)CCC(=O)O)cc1 """InChI=1S/C11H13NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)""" 3 Positive BERKELEY-LAB 208.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H13NO3 OHHAQFFMXQEGMP-UHFFFAOYSA-N OHHAQFFMXQEGMP Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118373 CCMSLIB00010116047 38627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954436 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38627 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00016340220 50313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954398 0.0 6.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50313 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00016340220 80215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954398 0.0 6.0 0.0 292.191 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80215 1 Candidate Phenylalanine-C8:0 (delta mass:126.1043) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.191 292.191 0 CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.191 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO3 XNWZOFXSPQXPRE-UHFFFAOYSA-N XNWZOFXSPQXPRE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340220 CCMSLIB00005726579 52169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95439 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52169 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 74094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95439 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74094 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 74960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95439 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74960 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 74298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95439 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74298 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 52287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95439 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52287 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00016211529 43830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954379 2.08038 9.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43830 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 3039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954379 2.08038 9.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3039 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00013576281 13237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954371 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13237 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00010117503 74933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954371 3.61024 6.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74933 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00003135367 10930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954359 2.57378 6.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_10930 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00003140225 46232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.954355 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46232 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.954355 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46112 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.954355 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46223 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.954355 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46054 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.954355 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46108 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.954355 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46234 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.954355 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46056 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.954355 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46243 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.954355 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46095 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.954355 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46250 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.954355 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46254 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.954355 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46078 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 46198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.954355 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46198 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00010113342 23898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954351 4.86359 6.0 0.0010070801 207.064 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23898 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 23867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954351 4.86359 6.0 0.0010070801 207.064 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23867 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00016340222 21513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954349 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21513 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 81556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954349 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81556 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00005788126 4471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954342 2.61622 16.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4471 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00016340999 37072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95433 0.0 10.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37072 1 Candidate Tyramine-C18:2 (delta mass:262.23) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340999 CCMSLIB00016340999 37123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95433 0.0 10.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37123 1 Candidate Tyramine-C18:2 (delta mass:262.23) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340999 CCMSLIB00016340999 37031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95433 0.0 10.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37031 1 Candidate Tyramine-C18:2 (delta mass:262.23) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340999 CCMSLIB00000479701 45189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954329 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45189 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00005726579 39121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954322 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39121 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 27782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954322 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27782 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 27701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954322 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27701 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 27341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954322 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27341 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 39065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954322 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39065 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00011435460 68815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95432 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68815 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 85827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95432 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85827 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00006679138 23126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954318 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23126 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037200 M+H 220.118 0.0 1 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679138 CCMSLIB00013576110 35694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954303 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35694 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 35698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954303 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35698 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00010107223 72469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954267 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72469 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00016339621 76712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954253 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76712 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 76905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954253 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76905 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 77163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954253 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77163 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 77437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954253 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77437 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 2225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954253 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2225 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 76721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954253 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76721 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 2345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954253 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2345 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 2583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954253 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2583 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 2218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954253 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2218 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 2514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954253 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2514 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00011435154 322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954216 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_322 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 24043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954216 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24043 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00010113342 71560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954212 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71560 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 71601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954212 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71601 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 71642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954212 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71642 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 71681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954212 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71681 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00003137028 69245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954198 0.0 9.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69245 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00013583465 26324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954194 2.73333 15.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26324 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00011434818 24299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954189 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24299 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 24368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954189 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24368 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 24514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954189 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24514 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 55469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954189 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55469 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 55384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954189 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55384 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 55349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954189 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55349 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011435154 30718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954183 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30718 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 9037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954183 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9037 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00012176429 35182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954159 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35182 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012745339 57666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954143 0.0 9.0 0.0 251.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57666 1 AKOS017542795 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 251.139 250.132 1 Cc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)cnc1 InChI=1S/C13H18N2O3/c1-8(2)4-11(13(17)18)15-12(16)10-5-9(3)6-14-7-10/h5-8,11H,4H2,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1 SGSDTSFALLBFSM-LLVKDONJSA-N 1 Positive MSNLIB-POSITIVE 251.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18N2O3 SGSDTSFALLBFSM-LLVKDONJSA-N SGSDTSFALLBFSM Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012745339 CCMSLIB00012745339 57668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954143 0.0 9.0 0.0 251.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57668 1 AKOS017542795 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 251.139 250.132 1 Cc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)cnc1 InChI=1S/C13H18N2O3/c1-8(2)4-11(13(17)18)15-12(16)10-5-9(3)6-14-7-10/h5-8,11H,4H2,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1 SGSDTSFALLBFSM-LLVKDONJSA-N 1 Positive MSNLIB-POSITIVE 251.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18N2O3 SGSDTSFALLBFSM-LLVKDONJSA-N SGSDTSFALLBFSM Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012745339 CCMSLIB00012745339 57660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954143 0.0 9.0 0.0 251.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57660 1 AKOS017542795 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 251.139 250.132 1 Cc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)cnc1 InChI=1S/C13H18N2O3/c1-8(2)4-11(13(17)18)15-12(16)10-5-9(3)6-14-7-10/h5-8,11H,4H2,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1 SGSDTSFALLBFSM-LLVKDONJSA-N 1 Positive MSNLIB-POSITIVE 251.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18N2O3 SGSDTSFALLBFSM-LLVKDONJSA-N SGSDTSFALLBFSM Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012745339 CCMSLIB00012176429 12686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954133 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12686 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00003137402 40358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954116 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40358 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00000479701 61320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954104 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61320 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016357457 13570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954099 0.0 15.0 0.0 593.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13570 1 2-Aminoadipic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 593.379 592.372 1 3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1696 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H52N2O8/c1-18(7-10-26(36)33-17-28(39)40)21-8-9-22-29-23(12-14-32(21,22)3)31(2)13-11-20(15-19(31)16-25(29)35)34-24(30(41)42)5-4-6-27(37)38/h18-25,29,34-35H,4-17H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19+,20?,21-,22+,23+,24?,25-,29+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 593.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H52N2O8 VZTDCIMXBBPYFQ-KHQOOGCVSA-N VZTDCIMXBBPYFQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357457 CCMSLIB00013641353 86377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954099 2.85872 7.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86377 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 86424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954099 2.85872 7.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86424 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00016357457 13569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954099 0.0 15.0 0.0 593.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13569 1 2-Aminoadipic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 593.379 592.372 1 3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1696 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H52N2O8/c1-18(7-10-26(36)33-17-28(39)40)21-8-9-22-29-23(12-14-32(21,22)3)31(2)13-11-20(15-19(31)16-25(29)35)34-24(30(41)42)5-4-6-27(37)38/h18-25,29,34-35H,4-17H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19+,20?,21-,22+,23+,24?,25-,29+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 593.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H52N2O8 VZTDCIMXBBPYFQ-KHQOOGCVSA-N VZTDCIMXBBPYFQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357457 CCMSLIB00013641353 86818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954099 2.85872 7.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86818 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013576248 54003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954084 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54003 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 54002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954084 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54002 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00012176429 51112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954074 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51112 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016339754 19358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954065 0.0 7.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19358 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339754 CCMSLIB00016339754 77898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954065 0.0 7.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77898 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339754 CCMSLIB00016339754 78212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954065 0.0 7.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78212 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339754 CCMSLIB00016339754 19943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954065 0.0 7.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19943 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339754 CCMSLIB00006582604 13200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954053 1.92736 12.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13200 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582604 CCMSLIB00011435460 45276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954041 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45276 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 33431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.954041 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33431 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00003137402 4288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954031 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4288 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00010113342 12405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954025 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12405 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 12377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.954025 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12377 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00012849893 58231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954008 49.6504 6.0 0.014007568 282.11 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58231 1 Z1172798822 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 282.124 281.116 1 COc1c(NC(=O)c2c3ccccn3nc2)ccc(C)c1 InChI=1S/C16H15N3O2/c1-11-6-7-13(15(9-11)21-2)18-16(20)12-10-17-19-8-4-3-5-14(12)19/h3-10H,1-2H3,(H,18,20) IHKISGLVBCDAHG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 282.124 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H15N3O2 IHKISGLVBCDAHG-UHFFFAOYSA-N IHKISGLVBCDAHG Benzenoids Benzene and substituted derivatives Anilides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012849893 CCMSLIB00010107223 7316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.954007 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7316 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010103137 15326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.954004 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15326 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 83454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.954004 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83454 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010120445 71903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95398 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71903 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016339580 32801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953978 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32801 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953978 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75408 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953978 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75475 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953978 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75478 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953978 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75594 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953978 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75413 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953978 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75686 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 32270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953978 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32270 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 32261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953978 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32261 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 32621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953978 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32621 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 32401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953978 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32401 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 32398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953978 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32398 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953978 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75654 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 32736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953978 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32736 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00010106165 62797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953975 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62797 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00016211542 37291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953934 3.81861 9.0 0.0020141602 527.457 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37291 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00010103136 70049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953916 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70049 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00011435154 82009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953911 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82009 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 49003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953911 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49003 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00016341394 19896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95391 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19896 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 32104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95391 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32104 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00003137402 3835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953903 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3835 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005733063 83754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953901 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83754 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00003135625 46238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953874 0.0 7.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46238 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003137138 23982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953859 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23982 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00006679470 77583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953836 0.0 6.0 0.0 193.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77583 1 CITRIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037043 M+H 193.034 0.0 1 C(C(=O)O)C(CC(=O)O)(C(=O)O)O """InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)""" 3 positive MONA 193.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N KRKNYBCHXYNGOX Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679470 CCMSLIB00013576281 65912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953825 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65912 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00016341286 81786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953819 0.0 6.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81786 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00011435460 44918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953819 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44918 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00016341286 48869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953819 0.0 6.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48869 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00013576378 10643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953793 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10643 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00006582603 31534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953783 1.86497 16.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31534 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582603 CCMSLIB00011435999 33505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953779 0.0 8.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33505 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00013576307 37657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953776 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37657 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00003137402 56619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953765 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56619 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005733063 29214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95376 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29214 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00013576589 53487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953743 1.69765 16.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53487 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576589 CCMSLIB00006582097 19608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953726 1.98877 21.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19608 1 Ile/Leu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582097 CCMSLIB00016339695 2467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953698 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2467 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 77095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953698 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77095 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 77440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953698 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77440 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 2586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953698 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2586 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00012176429 4669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953696 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4669 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00000479701 65893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953678 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65893 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016341133 31885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953667 2.3789 6.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31885 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00000479701 62653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953665 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62653 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00006581996 56111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95366 0.0 25.0 0.0 540.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56111 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006581996 56689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95366 0.0 25.0 0.0 540.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56689 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006581996 55954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95366 0.0 25.0 0.0 540.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55954 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006581996 56801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95366 0.0 25.0 0.0 540.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56801 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00013576378 74923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953648 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74923 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576378 18005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953648 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18005 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010103137 68910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953647 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68910 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 5994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953647 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5994 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00016341151 725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953638 2.28506 6.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_725 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00003135955 83952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953637 0.0 12.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83952 1 Spectral Match to (-)-N-Acetylneuraminic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 310.113 0.0 1 131486 3 Positive GNPS-NIST14-MATCHES 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135955 CCMSLIB00003135955 83960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953637 0.0 12.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83960 1 Spectral Match to (-)-N-Acetylneuraminic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 310.113 0.0 1 131486 3 Positive GNPS-NIST14-MATCHES 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135955 CCMSLIB00005766805 28712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953637 3.33134 9.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28712 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006679658 55451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953621 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55451 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 55481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953621 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55481 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 55412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953621 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55412 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00010122199 12458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953611 0.0 8.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12458 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00012176429 71375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953606 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71375 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00011435708 80726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953571 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80726 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00013576351 32111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953571 0.0 16.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32111 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00011435708 17691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953571 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17691 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 17516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953571 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17516 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00005788126 9423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953566 2.61622 16.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9423 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005766805 6001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953544 3.33134 9.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6001 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006582205 23722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953539 1.98877 19.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23722 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00013576357 66219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953527 1.69775 12.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66219 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00005726579 79698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953513 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79698 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 51166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953513 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51166 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 79783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953513 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79783 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 51710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953513 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51710 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 51711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953513 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51711 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00011435999 31797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953512 0.0 10.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31797 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00011435460 52981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953504 2.52188 11.0 0.0010070801 399.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52981 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 36893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953504 2.52188 11.0 0.0010070801 399.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36893 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00000578853 56318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953486 0.0 9.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56318 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576671 54136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953469 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54136 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00013641510 36398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953463 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36398 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 36423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953463 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36423 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 35964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953463 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35964 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 37245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953463 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37245 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00005463721 45328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953453 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45328 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00010114140 3391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953441 3.71385 12.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3391 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00016339730 73066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953397 0.0 7.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73066 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 73001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953397 0.0 7.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73001 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 10508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953397 0.0 7.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10508 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00013576378 33056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953392 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33056 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576378 66136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953392 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66136 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013641457 69063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953391 4.07487 6.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69063 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 6213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953391 4.07487 6.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6213 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 68952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953391 4.07487 6.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68952 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 6050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953391 4.07487 6.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6050 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00016339730 48713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953355 3.69948 9.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48713 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 82887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953355 3.69948 9.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82887 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 82011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953355 3.69948 9.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82011 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 49005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953355 3.69948 9.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49005 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016340222 30842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953354 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30842 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 46901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953354 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46901 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340981 53093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95334 2.52841 8.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53093 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 37089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95334 2.52841 8.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37089 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00006377994 29995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953321 0.0 10.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29995 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377994 CCMSLIB00010106165 48658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953307 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48658 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00016340222 431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9533 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_431 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 24113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9533 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24113 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00006582261 25371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.953297 1.78742 18.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25371 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 26236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.953297 1.78742 18.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26236 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 26017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.953297 1.78742 18.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26017 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 25517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.953297 1.78742 18.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25517 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 25796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.953297 1.78742 18.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25796 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 25317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.953297 1.78742 18.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25317 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00010122464 58393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953285 1.692 13.0 0.0010375977 613.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58393 1 Untitled CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 613.239 0.0 1 COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C """InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)""" 3 Positive BERKELEY-LAB 613.239 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H36N2O11 YJQPYGGHQPGBLI-UHFFFAOYSA-N YJQPYGGHQPGBLI Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122464 CCMSLIB00013576126 86721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953284 2.09288 10.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86721 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00003135367 54992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953234 0.0 6.0 0.0 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54992 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135367 CCMSLIB00003137402 5008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.953233 4.29065 10.0 0.0009918213 231.158 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5008 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576307 16498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953224 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16498 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00012849893 56496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953195 49.6504 6.0 0.014007568 282.11 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56496 1 Z1172798822 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 282.124 281.116 1 COc1c(NC(=O)c2c3ccccn3nc2)ccc(C)c1 InChI=1S/C16H15N3O2/c1-11-6-7-13(15(9-11)21-2)18-16(20)12-10-17-19-8-4-3-5-14(12)19/h3-10H,1-2H3,(H,18,20) IHKISGLVBCDAHG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 282.124 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H15N3O2 IHKISGLVBCDAHG-UHFFFAOYSA-N IHKISGLVBCDAHG Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012849893 CCMSLIB00013576481 56485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953192 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56485 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00012176429 66001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953186 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66001 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00000578853 66201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953167 0.0 7.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66201 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00006680077 55074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953164 0.0 13.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55074 1 N-ACETYLNEURAMINATE ESI Orbitrap isolated MoNA MoNA:MoNA037098 M+H 310.113 0.0 1 C/C(=N/[C@@H]1[C@H](CC(C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)/O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 positive MONA 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680077 CCMSLIB00006680077 55098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953164 0.0 13.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55098 1 N-ACETYLNEURAMINATE ESI Orbitrap isolated MoNA MoNA:MoNA037098 M+H 310.113 0.0 1 C/C(=N/[C@@H]1[C@H](CC(C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)/O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 positive MONA 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680077 CCMSLIB00016341133 17335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953146 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17335 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 18105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953146 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18105 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 17465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953146 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17465 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 17555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953146 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17555 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00011432522 63849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953144 1.72722 23.0 0.0009765625 565.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63849 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 63853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953144 1.72722 23.0 0.0009765625 565.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63853 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 31777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953144 1.72722 23.0 0.0009765625 565.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31777 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 14529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953144 1.72722 23.0 0.0009765625 565.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14529 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 31781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953144 1.72722 23.0 0.0009765625 565.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31781 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 14533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953144 1.72722 23.0 0.0009765625 565.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14533 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00005766805 5637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953137 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5637 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766958 80546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953117 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80546 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016340222 58410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953114 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58410 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 2187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953114 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2187 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016341133 38828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953109 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38828 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 38911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953109 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38911 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00006112723 44792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953105 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44792 1 Xylitol - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+Na 175.119 0.0 1 C([C@H]([C@@H]([C@H](CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H12O5 HEBKCHPVOIAQTA-SCDXWVJYSA-N HEBKCHPVOIAQTA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112723 CCMSLIB00011436150 39201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953086 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39201 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 8077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953086 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8077 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011434986 58395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953086 0.0 8.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58395 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00000479701 58013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953085 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58013 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00006402220 85660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953083 6.72016 12.0 0.0019836426 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85660 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.178 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402220 CCMSLIB00010103137 38956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953065 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38956 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 27488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953065 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27488 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00013576125 53509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953059 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53509 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00016339621 77571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953051 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77571 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00011435708 21097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.953051 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21097 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00016339621 19009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953051 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19009 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 19476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953051 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19476 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00011435708 61512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953051 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61512 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00016339621 77962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953051 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77962 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 18701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953051 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18701 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00011435154 79728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953051 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79728 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00016339621 18718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953051 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18718 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 77729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953051 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77729 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 19936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953051 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19936 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 78207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953051 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78207 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00011435708 61373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953051 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61373 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435154 51665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.953051 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51665 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00016339621 77559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.953051 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77559 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016211529 87834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.953004 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87834 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 66968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.953004 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66968 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016341151 21160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952977 2.35647 8.0 0.0010070801 427.367 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21160 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 61629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952977 2.35647 8.0 0.0010070801 427.367 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61629 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00006380608 215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952975 6.0833 6.0 0.0009918213 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_215 1 Umbelliferone ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 163.04 162.032 1 O=C1OC=2C=C(O)C=CC2C=C1 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 1 Positive BMDMS-NP 163.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006380608 CCMSLIB00003139932 46204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952971 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46204 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 30460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952971 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30460 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00010113342 23899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952942 4.7899 6.0 0.0009918213 207.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23899 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 23868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952942 4.7899 6.0 0.0009918213 207.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23868 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010116046 17021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952918 0.0 9.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_17021 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116046 CCMSLIB00000479701 61077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952902 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61077 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576281 70705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952887 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70705 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00016341133 10670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952883 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10670 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 10619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952883 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10619 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00010122464 33935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952864 0.0 13.0 0.0 613.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33935 1 Untitled CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 613.239 0.0 1 COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C """InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)""" 3 Positive BERKELEY-LAB 613.239 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H36N2O11 YJQPYGGHQPGBLI-UHFFFAOYSA-N YJQPYGGHQPGBLI Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122464 CCMSLIB00010103137 66364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952857 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66364 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 26114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952857 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26114 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00011435708 81423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952852 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81423 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 88287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952852 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88287 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 81543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952852 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81543 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00013639110 22829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952837 4.50588 8.0 0.0009918213 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22829 1 Pantothenic_acid_(D-) ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 220.117 219.24 1 79-83-4 [C@@H](C(CO)(C)C)(C(NCCC(O)=O)=O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 1 Positive WINE-DB-ORBITRAP 220.117 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639110 CCMSLIB00011435708 22914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952813 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22914 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 42623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952813 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42623 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 22840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952813 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22840 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00005726868 45204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952811 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45204 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00005726868 28159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952811 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28159 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00005726868 28194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952811 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28194 1 Massbank:UA005701 L-Tryptophan|(2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate ESI Hybrid FT Isolated Massbank Massbank M+H 205.097 0.0 1 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726868 CCMSLIB00016339580 48728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952808 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48728 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 48384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952808 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48384 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 82760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952808 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82760 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 82430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952808 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82430 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 82916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952808 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82916 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 82283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952808 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82283 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 48649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952808 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48649 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 82421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952808 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82421 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 48453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952808 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48453 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 48772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952808 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48772 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 82991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952808 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82991 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 48376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952808 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48376 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 48457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952808 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48457 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 82296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952808 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82296 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00013576281 23125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952762 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23125 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013641510 51398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95275 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51398 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 51364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95275 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51364 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 50795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95275 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50795 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 57902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952739 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57902 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 58418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952739 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58418 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 57873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952739 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57873 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 57418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952739 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57418 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00016341352 59426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952734 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59426 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 53009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952734 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53009 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016339638 51453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952733 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51453 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 75318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952733 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75318 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 51937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952733 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51937 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 51500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952733 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51500 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 74477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952733 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74477 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 74550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952733 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74550 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339621 53214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952694 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53214 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 86712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952694 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86712 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 86854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952694 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86854 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 53209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952694 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53209 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 53320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952694 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53320 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 53453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952694 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53453 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 53665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952694 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53665 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 86780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952694 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86780 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 86975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952694 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86975 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 86709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952694 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86709 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00006582263 28140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952682 0.0 20.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28140 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00016341286 68870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952681 0.0 6.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68870 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 85862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952681 0.0 6.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85862 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00013641457 51248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952661 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51248 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 51237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952661 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51237 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00010114140 44665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952656 3.71385 10.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44665 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00010122464 61926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952614 0.0 13.0 0.0 613.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61926 1 Untitled CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 613.239 0.0 1 COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C """InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)""" 3 Positive BERKELEY-LAB 613.239 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H36N2O11 YJQPYGGHQPGBLI-UHFFFAOYSA-N YJQPYGGHQPGBLI Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122464 CCMSLIB00000479701 22469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952605 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22469 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00006118005 64111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952595 2.01293 19.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64111 1 Tauroursodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118005 CCMSLIB00010107223 56969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95258 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56969 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00005726579 24509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95257 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24509 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 55467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95257 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55467 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 24370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95257 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24370 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 55385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95257 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55385 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 25032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95257 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25032 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00011435579 69013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952564 0.0 10.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69013 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00011435579 6074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952564 0.0 10.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6074 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00005788126 17803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952551 2.61622 16.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17803 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00013576281 57513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952551 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57513 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00004722002 64689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952549 12.00091 6.0 0.0039978027 333.121 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64689 1 MMV676539 LC-ESI qTof Isolated Sirenas MD Sirenas MD M+H 333.125 0.0 1 O=C(NCCc1c[nH]c2ccccc12)C3=Cc4ccccc4OC3=O InChI=1S/C20H16N2O3/c23-19(16-11-13-5-1-4-8-18(13)25-20(16)24)21-10-9-14-12-22-17-7-3-2-6-15(14)17/h1-8,11-12,22H,9-10H2,(H,21,23) 3 Positive MMV_POSITIVE 333.125 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H16N2O3 DUDOVKSOMFTHKL-UHFFFAOYSA-N DUDOVKSOMFTHKL Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004722002 CCMSLIB00010120445 34858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952543 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34858 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00010120445 21711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952543 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21711 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00006680038 56604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952541 0.0 8.0 0.0 343.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56604 1 SUCROSE ESI Orbitrap isolated MoNA MoNA:MoNA037722 M+H 343.123 0.0 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2(CO)[C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1""" 3 positive MONA 343.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 CZMRCDWAGMRECN-UGDNZRGBSA-N CZMRCDWAGMRECN Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680038 CCMSLIB00011435154 75919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952482 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75919 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 31983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952482 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31983 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00016211529 38895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952457 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38895 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 7905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952457 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7905 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00012849893 66713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952452 49.6504 6.0 0.014007568 282.11 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66713 1 Z1172798822 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 282.124 281.116 1 COc1c(NC(=O)c2c3ccccn3nc2)ccc(C)c1 InChI=1S/C16H15N3O2/c1-11-6-7-13(15(9-11)21-2)18-16(20)12-10-17-19-8-4-3-5-14(12)19/h3-10H,1-2H3,(H,18,20) IHKISGLVBCDAHG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 282.124 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H15N3O2 IHKISGLVBCDAHG-UHFFFAOYSA-N IHKISGLVBCDAHG Benzenoids Benzene and substituted derivatives Anilides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012849893 CCMSLIB00003137402 70746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952449 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70746 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013641457 55462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952448 0.0 6.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55462 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 44933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952448 0.0 6.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44933 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 55647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952448 0.0 6.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55647 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 45100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952448 0.0 6.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45100 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00005766958 67665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952435 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67665 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013576281 57073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952415 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57073 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013639037 4977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952412 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4977 1 Naringenin ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 273.075 272.25 1 67604-48-2 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive WINE-DB-ORBITRAP 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639037 CCMSLIB00016339638 2701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952404 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2701 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 2667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952404 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2667 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 42852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952404 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42852 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 2951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952404 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2951 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 43408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952404 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43408 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 42787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952404 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42787 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00013576125 55781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952403 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55781 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00010113342 12411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952401 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12411 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 12383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952401 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12383 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00003135328 83902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952378 1.20474 6.0 0.0009765625 810.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83902 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 810.599 809.594 1 35418598 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PSVRFUPOQYJOOZ-QNPWAGBNSA-N PSVRFUPOQYJOOZ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135328 CCMSLIB00003135328 83940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952378 1.20474 6.0 0.0009765625 810.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83940 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 810.599 809.594 1 35418598 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PSVRFUPOQYJOOZ-QNPWAGBNSA-N PSVRFUPOQYJOOZ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135328 CCMSLIB00003135328 83944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952378 1.20474 6.0 0.0009765625 810.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83944 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 810.599 809.594 1 35418598 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PSVRFUPOQYJOOZ-QNPWAGBNSA-N PSVRFUPOQYJOOZ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135328 CCMSLIB00003135328 83903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952378 1.20474 6.0 0.0009765625 810.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83903 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 810.599 809.594 1 35418598 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PSVRFUPOQYJOOZ-QNPWAGBNSA-N PSVRFUPOQYJOOZ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135328 CCMSLIB00003135328 83904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952378 1.20474 6.0 0.0009765625 810.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83904 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 810.599 809.594 1 35418598 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PSVRFUPOQYJOOZ-QNPWAGBNSA-N PSVRFUPOQYJOOZ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135328 CCMSLIB00003135328 83942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952378 1.20474 6.0 0.0009765625 810.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83942 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 810.599 809.594 1 35418598 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PSVRFUPOQYJOOZ-QNPWAGBNSA-N PSVRFUPOQYJOOZ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135328 CCMSLIB00003135328 83906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952378 1.20474 6.0 0.0009765625 810.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83906 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 810.599 809.594 1 35418598 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PSVRFUPOQYJOOZ-QNPWAGBNSA-N PSVRFUPOQYJOOZ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135328 CCMSLIB00003135328 83907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952378 1.20474 6.0 0.0009765625 810.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83907 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 810.599 809.594 1 35418598 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PSVRFUPOQYJOOZ-QNPWAGBNSA-N PSVRFUPOQYJOOZ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135328 CCMSLIB00003135328 83939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952378 1.20474 6.0 0.0009765625 810.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83939 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 810.599 809.594 1 35418598 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PSVRFUPOQYJOOZ-QNPWAGBNSA-N PSVRFUPOQYJOOZ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135328 CCMSLIB00003135328 83905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952378 1.20474 6.0 0.0009765625 810.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83905 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 810.599 809.594 1 35418598 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PSVRFUPOQYJOOZ-QNPWAGBNSA-N PSVRFUPOQYJOOZ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135328 CCMSLIB00003135328 83945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952378 1.20474 6.0 0.0009765625 810.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83945 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 810.599 809.594 1 35418598 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PSVRFUPOQYJOOZ-QNPWAGBNSA-N PSVRFUPOQYJOOZ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135328 CCMSLIB00003135328 83943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952378 1.20474 6.0 0.0009765625 810.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83943 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 810.599 809.594 1 35418598 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PSVRFUPOQYJOOZ-QNPWAGBNSA-N PSVRFUPOQYJOOZ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135328 CCMSLIB00003135328 83941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952378 1.20474 6.0 0.0009765625 810.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83941 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 810.599 809.594 1 35418598 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PSVRFUPOQYJOOZ-QNPWAGBNSA-N PSVRFUPOQYJOOZ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135328 CCMSLIB00000578853 37480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952377 0.0 9.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37480 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00016340264 6060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952374 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6060 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 6130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952374 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6130 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 46060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952374 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46060 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016211529 55712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952364 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55712 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 44920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952364 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44920 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00003136549 550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952356 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_550 1 Spectral Match to Dimethyl sebacate from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 231.159 230.152 1 106796 COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N ALOUNLDAKADEEB Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136549 CCMSLIB00003136253 13611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952329 6.31098 6.0 0.0009918213 157.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13611 1 Spectral Match to .beta.-Citronellol from NIST14 ESI qTof Isolated Data from Piel Data deposited by eriche M+H 157.158 156.151 1 106229 CC(CCC=C(C)C)CCO InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 157.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H20O QMVPMAAFGQKVCJ-UHFFFAOYSA-N QMVPMAAFGQKVCJ Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Acyclic monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136253 CCMSLIB00003136253 13618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952329 6.31098 6.0 0.0009918213 157.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13618 1 Spectral Match to .beta.-Citronellol from NIST14 ESI qTof Isolated Data from Piel Data deposited by eriche M+H 157.158 156.151 1 106229 CC(CCC=C(C)C)CCO InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 157.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H20O QMVPMAAFGQKVCJ-UHFFFAOYSA-N QMVPMAAFGQKVCJ Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Acyclic monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136253 CCMSLIB00010113342 66131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952327 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66131 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00005766805 61428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952322 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61428 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005733063 78903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952316 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78903 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00010106165 87386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952301 0.0 6.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87386 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00010106165 87380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952301 0.0 6.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87380 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00013641327 37323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952278 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37323 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 37322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952278 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37322 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00013641327 37325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952278 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37325 1 3-hydroxybutyroyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 252.123 251.116 1 CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1""" """InChI=1S/C13H17NO4/c1-9(15)7-12(16)14-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 AKSMGRIXQPRRAN-UMJHXOGRSA-N AKSMGRIXQPRRAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641327 CCMSLIB00011435999 27629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952253 0.0 10.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27629 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00013583465 9190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95224 2.73333 15.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9190 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00011435999 36965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952236 2.45787 9.0 0.0009765625 397.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36965 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00011435708 37045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952198 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37045 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 36955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952198 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36955 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 53069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952198 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53069 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00016358131 80903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952177 1.98266 21.0 0.0010375977 523.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80903 1 Glycine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 523.337 522.331 1 12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1171 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCC(=O)O)[C@]12C InChI=1S/C28H46N2O7/c1-15(4-7-23(33)30-14-25(36)37)18-5-6-19-26-20(12-22(28(18,19)3)29-13-24(34)35)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,29,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22?,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 523.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O7 CVDFIIWFAQBVMT-QELCVLDUSA-N CVDFIIWFAQBVMT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358131 CCMSLIB00003137402 70841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952173 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70841 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006437754 295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952148 0.0 14.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_295 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00010111803 64615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952126 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64615 1 farnesol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 CC(C)=CCCC(C)=CCCC(C)=CCO """InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O CRDAMVZIKSXKFV-UHFFFAOYSA-N CRDAMVZIKSXKFV Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids|Monoterpenoids Acyclic monoterpenoids|Farnesane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111803 CCMSLIB00000479701 32475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952109 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32475 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576759 57579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952103 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57579 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576759 CCMSLIB00013576759 18661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952103 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18661 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576759 CCMSLIB00013576759 18621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952103 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18621 1 tryptophan (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 205.097 204.09 1 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 205.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576759 CCMSLIB00011435154 74182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952096 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74182 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 52220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952096 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52220 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00010103136 79319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.952068 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79319 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00016339765 53602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.952068 0.0 10.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53602 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339765 CCMSLIB00005766958 14196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.952066 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14196 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010007800 63716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952056 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63716 1 umbelliferone LC-ESI qTof Isolated Sang Hee SHIM Kyo Bin Kang Eunah JEONG Seungju SON M+H 163.039 162.032 1 93-35-6 C1=CC(=CC2=C1C=CC(=O)O2)O """1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H""" 1 Positive GNPS-SAM-SIK-KANG-LEGACY-LIBRARY 163.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010007800 CCMSLIB00013576281 69456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.952056 3.57617 9.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69456 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00011435999 46471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.952024 0.0 9.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46471 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00016211543 45885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951999 3.93234 9.0 0.0019836426 504.441 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45885 1 dopamine_tetracosanoic_acid [CCS=246.72853088378906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 504.443 503.435 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 InChI=1S/C32H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(36)33-27-26-29-24-25-30(34)31(35)28-29/h24-25,28,34-35H,2-23,26-27H2,1H3,(H,33,36) 1 Positive GNPS-ION-MOBILITY-LIBRARY 504.443 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H57NO3 MOHKWSLSQZGNOQ-UHFFFAOYSA-N MOHKWSLSQZGNOQ Benzenoids Phenols Benzenediols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211543 CCMSLIB00016211983 25057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951999 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25057 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00006412150 49664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951994 14.63968 6.0 0.0039978027 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49664 1 5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 273.08 272.068 1 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive BMDMS-NP 273.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006412150 CCMSLIB00005463721 27399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951992 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27399 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00011432625 6872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951987 1.84834 11.0 0.0010375977 561.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6872 1 Trp-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 561.368 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29+,30-,32+,34+,35-/m1/s1 1 Positive BILELIB19 561.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O5 CYHFCBVFHBCQHF-KKWCAZEVSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432625 CCMSLIB00011436150 24535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951979 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24535 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 55477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951979 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55477 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011435579 3021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951977 2.21142 9.0 0.0010070801 455.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3021 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00011435579 84553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951977 2.21142 9.0 0.0010070801 455.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84553 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00011436150 1866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951964 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1866 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 58413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951964 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58413 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00005726579 10768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951948 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10768 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 72763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951948 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72763 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 72801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951948 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72801 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 10836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951948 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10836 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 10499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951948 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10499 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00016340222 52301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951936 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52301 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 74332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951936 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74332 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00013576281 54556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951932 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54556 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00016341133 66978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951922 2.3789 7.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66978 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00006117251 37709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951922 0.0 6.0 0.0 242.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37709 1 Mefenamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 242.118 0.0 1 Cc1cccc(c1C)Nc2ccccc2C(=O)O InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 242.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117251 CCMSLIB00016341133 67206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951922 2.3789 7.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67206 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 66928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951922 2.3789 7.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66928 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00006117251 30106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951922 0.0 6.0 0.0 242.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30106 1 Mefenamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 242.118 0.0 1 Cc1cccc(c1C)Nc2ccccc2C(=O)O InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) 1 Positive BIRMINGHAM-UHPLC-MS-POS 242.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117251 CCMSLIB00005726579 34812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951914 2.84467 6.0 0.0009765625 343.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34812 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 40399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951914 2.84467 6.0 0.0009765625 343.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40399 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 34212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951914 2.84467 6.0 0.0009765625 343.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34212 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 40453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951914 2.84467 6.0 0.0009765625 343.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40453 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 34901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951914 2.84467 6.0 0.0009765625 343.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34901 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 61392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951906 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61392 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 61470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951906 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61470 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 12928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951906 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12928 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 13349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951906 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13349 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 13464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951906 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13464 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005435551 23832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951906 0.0 15.0 0.0 359.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23832 1 lithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 359.294 376.298 1 434-13-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 359.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435551 CCMSLIB00011435999 15935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9519 0.0 8.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15935 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00000479701 10611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951858 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10611 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016339506 49015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951847 4.32681 7.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49015 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 82031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951847 4.32681 7.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82031 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 81712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951847 4.32681 7.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81712 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 48828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951847 4.32681 7.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48828 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00011435708 34805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951828 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34805 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 40395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951828 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40395 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 34734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951828 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34734 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00000479701 81269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951789 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81269 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00012938793 38186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951772 0.0 7.0 0.0 172.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38186 1 gabapentin ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 172.133 171.126 1 NCC1(CC(=O)O)CCCCC1 InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) UGJMXCAKCUNAIE-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 172.133 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 UGJMXCAKCUNAIE-UHFFFAOYSA-N UGJMXCAKCUNAIE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012938793 CCMSLIB00016339621 319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951769 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_319 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 23524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951769 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23524 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951769 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_780 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 23516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951769 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23516 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 23659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951769 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23659 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 24041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951769 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24041 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951769 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_549 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951769 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_536 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 1105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951769 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1105 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 23832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951769 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23832 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00012176429 71717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95176 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71717 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00011432638 37045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951729 1.84132 17.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37045 1 His-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CN=CN1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-9-27(36)33-25(28(37)38)13-19-15-31-16-32-19)22-7-8-23-21-6-5-18-12-20(34)10-11-29(18,2)24(21)14-26(35)30(22,23)3/h15-18,20-26,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1 1 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O5 HSUNTEFOMSKZCT-UFYMIWRUSA-N HSUNTEFOMSKZCT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432638 CCMSLIB00003137138 11620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951728 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11620 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00003139779 44581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951716 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44581 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00006582263 56099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9517 0.0 24.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56099 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 56793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9517 0.0 24.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56793 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 55942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9517 0.0 24.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55942 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 56681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9517 0.0 24.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56681 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 56785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9517 0.0 24.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56785 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 56086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9517 0.0 24.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56086 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00005766958 11176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951698 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_11176 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016340270 28889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951686 0.0 8.0 0.0 308.186 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28889 1 Candidate Tyrosine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 308.186 308.186 0 CCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-16(20)18-15(17(21)22)12-13-8-10-14(19)11-9-13/h8-11,15,19H,2-7,12H2,1H3,(H,18,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 308.186 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO4 CNDGPTOBKYTGSG-UHFFFAOYSA-N CNDGPTOBKYTGSG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340270 CCMSLIB00016340270 68090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951686 0.0 8.0 0.0 308.186 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68090 1 Candidate Tyrosine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 308.186 308.186 0 CCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-16(20)18-15(17(21)22)12-13-8-10-14(19)11-9-13/h8-11,15,19H,2-7,12H2,1H3,(H,18,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 308.186 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO4 CNDGPTOBKYTGSG-UHFFFAOYSA-N CNDGPTOBKYTGSG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340270 CCMSLIB00016212540 23315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951686 0.0 8.0 0.0 309.0 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23315 1 6,6'-dithiodinicatinic-acid [CCS=167.66705322265625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 309.0 307.993 1 O=C(O)C1=CN=C(SSC2=NC=C(C=C2)C(O)=O)C=C1 InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18) 1 Positive GNPS-ION-MOBILITY-LIBRARY 309.0 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H8N2O4S2 GSASOFRDSIKDSN-UHFFFAOYSA-N GSASOFRDSIKDSN Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pseudoalkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212540 CCMSLIB00010102315 61188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951676 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61188 1 indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 203.095 1 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102315 CCMSLIB00003140225 81411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951652 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81411 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00000479701 24444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951646 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24444 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00005726579 53650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951637 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53650 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 86966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951637 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86966 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 87009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951637 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87009 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 53363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951637 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53363 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 53722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951637 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53722 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00011432540 17363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951617 1.81723 19.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17363 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432540 CCMSLIB00016353948 64593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951604 11.35045 6.0 0.0030212402 266.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64593 1 n-methyl taurine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 266.178 265.171 1 2-Nonanone_Amine_batch2_P2_E12.mzML:scan:651 CCCCCCCC(C)N(C)CCS(=O)(=O)O InChI=1S/C12H27NO3S/c1-4-5-6-7-8-9-12(2)13(3)10-11-17(14,15)16/h12H,4-11H2,1-3H3,(H,14,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 266.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H27NO3S DEOUKYSKQJGFSL-UHFFFAOYSA-N DEOUKYSKQJGFSL Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016353948 CCMSLIB00016353948 64549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951604 11.35045 6.0 0.0030212402 266.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64549 1 n-methyl taurine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 266.178 265.171 1 2-Nonanone_Amine_batch2_P2_E12.mzML:scan:651 CCCCCCCC(C)N(C)CCS(=O)(=O)O InChI=1S/C12H27NO3S/c1-4-5-6-7-8-9-12(2)13(3)10-11-17(14,15)16/h12H,4-11H2,1-3H3,(H,14,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 266.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H27NO3S DEOUKYSKQJGFSL-UHFFFAOYSA-N DEOUKYSKQJGFSL Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016353948 CCMSLIB00016353948 273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951604 11.35045 6.0 0.0030212402 266.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_273 1 n-methyl taurine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 266.178 265.171 1 2-Nonanone_Amine_batch2_P2_E12.mzML:scan:651 CCCCCCCC(C)N(C)CCS(=O)(=O)O InChI=1S/C12H27NO3S/c1-4-5-6-7-8-9-12(2)13(3)10-11-17(14,15)16/h12H,4-11H2,1-3H3,(H,14,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 266.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H27NO3S DEOUKYSKQJGFSL-UHFFFAOYSA-N DEOUKYSKQJGFSL Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016353948 CCMSLIB00016353948 312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951604 11.35045 6.0 0.0030212402 266.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_312 1 n-methyl taurine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 266.178 265.171 1 2-Nonanone_Amine_batch2_P2_E12.mzML:scan:651 CCCCCCCC(C)N(C)CCS(=O)(=O)O InChI=1S/C12H27NO3S/c1-4-5-6-7-8-9-12(2)13(3)10-11-17(14,15)16/h12H,4-11H2,1-3H3,(H,14,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 266.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H27NO3S DEOUKYSKQJGFSL-UHFFFAOYSA-N DEOUKYSKQJGFSL Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016353948 CCMSLIB00016340222 53736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951594 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53736 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 87016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951594 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87016 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00000479701 29291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951573 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29291 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00000569952 58380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95157 3.87076 8.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58380 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00005733063 29987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95157 3.87076 8.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29987 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00013576388 50492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95155 2.41882 12.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50492 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00005463721 21977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951545 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21977 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00016339506 76254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951521 0.0 7.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76254 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 76049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951521 0.0 7.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76049 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00003138265 70838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95152 0.0 10.0 0.0 227.164 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70838 1 Spectral Match to 1,11-Undecanedicarboxylic acid from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H-H2O 227.164 0.0 1 505522 3 Positive GNPS-NIST14-MATCHES 227.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138265 CCMSLIB00005766958 68225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951513 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68225 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00011435154 39097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951504 3.05863 10.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39097 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 8014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951504 3.05863 10.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8014 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00010104711 36303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951502 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36303 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00010109927 48696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951484 5.41786 9.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48696 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109927 CCMSLIB00013576229 24949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951479 1.69765 21.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24949 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00000479701 32746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951472 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32746 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00006582209 9563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951462 0.0 20.0 0.0 572.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9563 1 LDOPA-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C(O)=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,21-,22-,23+,24+,25?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 GBDRWAMVZYSZPP-ZZKXGLKPSA-N GBDRWAMVZYSZPP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582209 CCMSLIB00006582209 9285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951462 0.0 20.0 0.0 572.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9285 1 LDOPA-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C(O)=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,21-,22-,23+,24+,25?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 GBDRWAMVZYSZPP-ZZKXGLKPSA-N GBDRWAMVZYSZPP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582209 CCMSLIB00013576495 3015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951446 0.0 6.0 0.0 166.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3015 1 Cinnamic acid (known structural isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 166.086 148.052 1 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N WBYWAXJHAXSJNI Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576495 CCMSLIB00016340153 29663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951431 3.59472 8.0 0.0010070801 280.154 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29663 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 29458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951431 3.59472 8.0 0.0010070801 280.154 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29458 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 68517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951431 3.59472 8.0 0.0010070801 280.154 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68517 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 29383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951431 3.59472 8.0 0.0010070801 280.154 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29383 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 68360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951431 3.59472 8.0 0.0010070801 280.154 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68360 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 68407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951431 3.59472 8.0 0.0010070801 280.154 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68407 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00000479701 1266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951422 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1266 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00016339621 27548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951418 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27548 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 27086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951418 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27086 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 27282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951418 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27282 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 37831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951418 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37831 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 37826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951418 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37826 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 38217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951418 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38217 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 38127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951418 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38127 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 27697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951418 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27697 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 37958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951418 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37958 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 27095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951418 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27095 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00013576378 7114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95141 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7114 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00006680124 40268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951408 2.36226 19.0 0.0010070801 426.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40268 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00003137276 56828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951406 19.76917 7.0 0.0030059814 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56828 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 152.054 0.0 1 73405 3 Positive GNPS-NIST14-MATCHES 152.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137276 CCMSLIB00013641457 79628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951401 4.07487 6.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79628 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 79820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951401 4.07487 6.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79820 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 51554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951401 4.07487 6.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51554 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 51738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951401 4.07487 6.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51738 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013576671 81039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951388 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81039 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00011435708 58334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951381 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58334 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 1849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951381 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1849 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 1910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951381 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1910 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00016211548 68351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951367 1.90935 6.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68351 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951367 1.90935 6.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_703 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00005766805 44853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951347 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44853 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00000569952 84093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951335 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84093 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00013576378 80756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951325 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80756 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010114140 73325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951319 3.71385 11.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73325 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00011435708 8952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951317 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8952 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 8823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951317 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8823 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 30676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951317 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30676 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00013576281 74997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951285 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74997 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00016358134 80906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951283 0.0 24.0 0.0 540.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80906 1 Glycine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 540.364 522.331 1 12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1172 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCC(=O)O)[C@]12C InChI=1S/C28H46N2O7/c1-15(4-7-23(33)30-14-25(36)37)18-5-6-19-26-20(12-22(28(18,19)3)29-13-24(34)35)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,29,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22?,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 540.364 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O7 CVDFIIWFAQBVMT-QELCVLDUSA-N CVDFIIWFAQBVMT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358134 CCMSLIB00013639037 83100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951282 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83100 1 Naringenin ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 273.075 272.25 1 67604-48-2 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive WINE-DB-ORBITRAP 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639037 CCMSLIB00005766805 13125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951274 3.33134 10.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13125 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00012345748 57298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951272 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57298 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 57283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951272 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57283 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 57285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951272 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57285 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 57289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951272 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57289 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 57302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951272 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57302 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 57287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951272 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57287 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012176429 38044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.951271 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38044 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010120445 67468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951228 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67468 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00011435460 27576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951224 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27576 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 38997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951224 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38997 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00006582036 48497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48497 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48517 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48647 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48341 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48400 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48613 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48525 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48435 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48334 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48340 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48359 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48392 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48545 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48487 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48551 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48491 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48476 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48548 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 48409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.951203 1.84132 8.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48409 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00003134812 73895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951192 3.60662 10.0 0.0010070801 279.232 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73895 1 Spectral Match to 9(10)-EpOME from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 279.231 0.0 1 3 Positive GNPS-NIST14-MATCHES 279.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134812 CCMSLIB00016341133 17336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951171 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17336 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 17466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951171 2.3789 12.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17466 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016340222 79791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951162 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79791 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 52021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951162 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52021 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00005764095 82840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951141 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82840 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00000479701 65250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.951135 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65250 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00010011475 67933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951109 0.0 9.0 0.0 340.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67933 1 GABA-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 340.285 339.277 1 O=C(NCCCC(O)=O)CCCCCCCC=CCCCCCC InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20(23)24/h7-8H,2-6,9-18H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 340.285 UPDATE-SINGLE-ANNOTATED-SILVER Silver C20H37NO3 DUBLDIBUCKASCR-UHFFFAOYSA-N DUBLDIBUCKASCR Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011475 CCMSLIB00010011475 85595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951109 0.0 9.0 0.0 340.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85595 1 GABA-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 340.285 339.277 1 O=C(NCCCC(O)=O)CCCCCCCC=CCCCCCC InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20(23)24/h7-8H,2-6,9-18H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 340.285 UPDATE-SINGLE-ANNOTATED-SILVER Silver C20H37NO3 DUBLDIBUCKASCR-UHFFFAOYSA-N DUBLDIBUCKASCR Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011475 CCMSLIB00010011475 68141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951109 0.0 9.0 0.0 340.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68141 1 GABA-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 340.285 339.277 1 O=C(NCCCC(O)=O)CCCCCCCC=CCCCCCC InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20(23)24/h7-8H,2-6,9-18H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 340.285 UPDATE-SINGLE-ANNOTATED-SILVER Silver C20H37NO3 DUBLDIBUCKASCR-UHFFFAOYSA-N DUBLDIBUCKASCR Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011475 CCMSLIB00010011475 68267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951109 0.0 9.0 0.0 340.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68267 1 GABA-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 340.285 339.277 1 O=C(NCCCC(O)=O)CCCCCCCC=CCCCCCC InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20(23)24/h7-8H,2-6,9-18H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 340.285 UPDATE-SINGLE-ANNOTATED-SILVER Silver C20H37NO3 DUBLDIBUCKASCR-UHFFFAOYSA-N DUBLDIBUCKASCR Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011475 CCMSLIB00010011475 68193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951109 0.0 9.0 0.0 340.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68193 1 GABA-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 340.285 339.277 1 O=C(NCCCC(O)=O)CCCCCCCC=CCCCCCC InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20(23)24/h7-8H,2-6,9-18H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 340.285 UPDATE-SINGLE-ANNOTATED-SILVER Silver C20H37NO3 DUBLDIBUCKASCR-UHFFFAOYSA-N DUBLDIBUCKASCR Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011475 CCMSLIB00010011475 68559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951109 0.0 9.0 0.0 340.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68559 1 GABA-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 340.285 339.277 1 O=C(NCCCC(O)=O)CCCCCCCC=CCCCCCC InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20(23)24/h7-8H,2-6,9-18H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 340.285 UPDATE-SINGLE-ANNOTATED-SILVER Silver C20H37NO3 DUBLDIBUCKASCR-UHFFFAOYSA-N DUBLDIBUCKASCR Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011475 CCMSLIB00010011475 68136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951109 0.0 9.0 0.0 340.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68136 1 GABA-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 340.285 339.277 1 O=C(NCCCC(O)=O)CCCCCCCC=CCCCCCC InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20(23)24/h7-8H,2-6,9-18H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 340.285 UPDATE-SINGLE-ANNOTATED-SILVER Silver C20H37NO3 DUBLDIBUCKASCR-UHFFFAOYSA-N DUBLDIBUCKASCR Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011475 CCMSLIB00010113342 23900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951094 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23900 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 23869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951094 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23869 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00012367893 1920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951087 3.54487 6.0 0.0010070801 284.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1920 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367893 CCMSLIB00012367893 1908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951087 3.54487 6.0 0.0010070801 284.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1908 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367893 CCMSLIB00012367893 1911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951087 3.54487 6.0 0.0010070801 284.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1911 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367893 CCMSLIB00012367893 1804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951087 3.54487 6.0 0.0010070801 284.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1804 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367893 CCMSLIB00010113342 77075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951078 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77075 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00013576671 23402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951075 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23402 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00011435708 43995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951073 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43995 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 43902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.951073 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43902 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 3130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951073 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3130 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435460 75766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95107 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75766 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 31715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95107 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31715 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00006582594 84320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951063 1.86945 21.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84320 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582594 CCMSLIB00006582594 84306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951063 1.86945 21.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84306 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582594 CCMSLIB00012345748 42080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951021 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42080 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 42092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951021 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42092 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 42088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951021 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42088 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 42082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951021 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42082 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 42076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951021 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42076 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 42074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951021 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42074 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00016340981 78206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951019 2.52841 8.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78206 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 19935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951019 2.52841 8.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19935 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00011435154 46723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.951 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46723 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 30739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.951 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30739 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00013641457 22833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950991 0.0 6.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22833 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 23078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950991 0.0 6.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23078 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 42578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950991 0.0 6.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42578 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 42718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950991 0.0 6.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42718 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00006680124 42652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950968 0.0 19.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42652 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00011435460 40327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950951 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40327 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 34683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950951 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34683 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011436150 20103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950926 0.0 7.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20103 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 78301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950926 0.0 7.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78301 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00016339638 68088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950918 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68088 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 68133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950918 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68133 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 68544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950918 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68544 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 29711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950918 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29711 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 28957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950918 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28957 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 28886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950918 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28886 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00005766805 22427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950917 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22427 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00010107223 83020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950914 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83020 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00010114140 48979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950907 3.71385 11.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48979 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00016341286 44925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950894 0.0 6.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44925 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 55498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950894 0.0 6.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55498 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016211548 52203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950894 3.87836 6.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52203 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 26909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950894 3.87836 6.0 0.0019836426 511.462 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26909 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00006582270 23536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950891 1.81723 20.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23536 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00000578853 34192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950886 0.0 9.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34192 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00006413807 21716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950875 14.79176 6.0 0.0030059814 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21716 1 N~1~,N~4~-bis(3-aminopropyl)-1,4-butanediamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 203.22 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 1 Positive BMDMS-NP 203.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006413807 CCMSLIB00012435054 19569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950866 0.0 6.0 0.0 187.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19569 1 N-(5-acetamidopentyl)acetamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 187.144 186.137 1 CC(=O)NCCCCCNC(C)=O InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13) FQKKPLXFGDCBJT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 187.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N2O2 FQKKPLXFGDCBJT-UHFFFAOYSA-N FQKKPLXFGDCBJT Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012435054 CCMSLIB00012435054 78018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950866 0.0 6.0 0.0 187.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78018 1 N-(5-acetamidopentyl)acetamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 187.144 186.137 1 CC(=O)NCCCCCNC(C)=O InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13) FQKKPLXFGDCBJT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 187.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N2O2 FQKKPLXFGDCBJT-UHFFFAOYSA-N FQKKPLXFGDCBJT Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012435054 CCMSLIB00016341286 79611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950859 0.0 6.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79611 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 51595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950859 0.0 6.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51595 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00011435999 15173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950838 2.45787 9.0 0.0009765625 397.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15173 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00013641405 69327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950838 0.0 8.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69327 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 69318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950838 0.0 8.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69318 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013576344 87667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950829 0.0 13.0 0.0 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87667 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576344 CCMSLIB00005463713 60621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950806 0.0 10.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_60621 1 C6-HSL LC-ESI Orbitrap Commercial Rodrigues Rodrigues M+H 200.128 0.0 0 3 Positive GNPS-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463713 CCMSLIB00011435708 38064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950782 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38064 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 46479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950782 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46479 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 46359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950782 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46359 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00016339580 86871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950754 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86871 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 86791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950754 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86791 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 6233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950754 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6233 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 86246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950754 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86246 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 86660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950754 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86660 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 5942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950754 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5942 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 86359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950754 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86359 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 5947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950754 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5947 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 5867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950754 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5867 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 5858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950754 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5858 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 6144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950754 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6144 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 6291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950754 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6291 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 86367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950754 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86367 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 86232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950754 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86232 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00010116046 37777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950752 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37777 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116046 CCMSLIB00010113342 12409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950748 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12409 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 12381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950748 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12381 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00013576671 32288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.95074 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32288 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00005766958 6003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950739 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6003 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013576718 23280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950695 0.0 11.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23280 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00005435584 16464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950688 1.98665 6.0 0.0010375977 522.286 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16464 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.285 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 522.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435584 CCMSLIB00006114445 81268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950646 0.0 7.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81268 1 Guanine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 152.057 0.0 1 c1[nH]c2c(=O)[nH]c(nc2n1)N InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) 1 Positive BIRMINGHAM-UHPLC-MS-POS 152.057 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114445 CCMSLIB00006118340 57568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950644 0.0 7.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57568 1 (�)-Naringenin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 273.076 0.0 1 c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118340 CCMSLIB00011435708 67062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950637 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67062 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 67004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950637 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67004 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 87889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950637 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87889 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00016339638 75011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950635 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75011 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 75589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950635 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75589 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 75542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950635 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75542 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 75983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950635 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75983 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 75081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950635 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75081 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 75800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950635 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75800 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00011435708 68910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950633 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68910 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 69084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950633 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69084 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 85990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950633 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85990 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00010116046 44690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950601 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44690 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116046 CCMSLIB00005726579 66432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950588 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66432 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 66445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950588 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66445 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00013576307 42063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950588 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42063 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005726579 26422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950588 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26422 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 26428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950588 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26428 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 26425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950588 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26425 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00013641479 48390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.950563 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48390 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 48484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.950563 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48484 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 50156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950563 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50156 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 50206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950563 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50206 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 79968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950563 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79968 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 80050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950563 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80050 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00016340981 75989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950538 0.0 11.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75989 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 76238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950538 0.0 11.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76238 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 76027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950538 0.0 11.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76027 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00006121706 19813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950537 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19813 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00011435999 13268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950523 2.45787 9.0 0.0009765625 397.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13268 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00000479701 29828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950512 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29828 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00011435708 59458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95048 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59458 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 52933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.95048 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52933 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 59549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.95048 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59549 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00003137138 61478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950457 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61478 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00011435708 4515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950454 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4515 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 20964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950454 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20964 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 64395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950454 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64395 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 64321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950454 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64321 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 67419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950454 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67419 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 4402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950454 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4402 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435460 15873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950434 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15873 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 83509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950434 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83509 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00006582030 43414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950424 0.0 20.0 0.0 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43414 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582030 CCMSLIB00006582030 43388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950424 0.0 20.0 0.0 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43388 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582030 CCMSLIB00016339638 45197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950417 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45197 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 34624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950417 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34624 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 33937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950417 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33937 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 44771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950417 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44771 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 44812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950417 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44812 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 33871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950417 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33871 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016211529 29297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950412 2.08038 11.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29297 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00006117314 56768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950412 0.0 6.0 0.0 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56768 1 Guanosine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 284.099 0.0 1 c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 284.099 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117314 CCMSLIB00016211529 47072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950412 2.08038 11.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47072 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00005723372 62144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950372 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62144 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950372 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62160 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950372 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62156 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950372 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62142 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950372 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62139 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950372 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62131 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950372 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62146 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013576671 70988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950358 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70988 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00011435460 58234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950351 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58234 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00012176429 83724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950349 4.85944 7.0 0.0009918213 204.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83724 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00003139779 86438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950336 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86438 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00006582034 79190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950322 3.99373 16.0 0.0020141602 504.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79190 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.331 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 504.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582034 CCMSLIB00011435460 76069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.95032 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76069 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00012176429 902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950314 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_902 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010102896 36441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950308 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36441 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00011435460 49102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950305 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49102 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 58055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950305 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58055 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00012869686 73138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950261 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73138 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869686 CCMSLIB00012869686 21746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950261 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21746 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869686 CCMSLIB00005766805 19509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950258 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19509 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766958 26332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950255 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26332 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010112940 75740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950209 8.90504 10.0 0.0020141602 226.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75740 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00010112940 75199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950209 8.90504 10.0 0.0020141602 226.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75199 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00010112940 75259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950209 8.90504 10.0 0.0020141602 226.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75259 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00016341386 17627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950208 2.07164 7.0 0.0009765625 471.394 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17627 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 80689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950208 2.07164 7.0 0.0009765625 471.394 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80689 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016339112 68376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950194 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68376 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 68212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950194 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68212 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 68656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950194 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68656 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 29406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950194 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29406 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 68739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950194 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68739 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 68708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950194 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68708 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 30141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950194 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30141 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 29108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950194 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29108 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 30277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950194 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30277 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 30225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950194 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30225 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00006582219 19957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950185 1.92017 14.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19957 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582219 CCMSLIB00016211542 64551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950181 1.85145 8.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64551 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00016211542 21063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950181 1.85145 8.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21063 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00005766958 68518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950169 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68518 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016341133 68709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950161 2.3789 10.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68709 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 68851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950161 2.3789 10.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68851 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00013641510 19109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950138 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19109 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 19050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950138 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19050 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 18140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950138 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18140 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 18077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950138 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18077 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00016211548 73029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950109 1.90935 6.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73029 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 10560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950109 1.90935 6.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10560 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00011435154 83617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950089 3.05863 8.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83617 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 16049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.950089 3.05863 8.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16049 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00010122464 80983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950085 0.0 13.0 0.0 613.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80983 1 Untitled CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 613.239 0.0 1 COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C """InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)""" 3 Positive BERKELEY-LAB 613.239 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H36N2O11 YJQPYGGHQPGBLI-UHFFFAOYSA-N YJQPYGGHQPGBLI Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122464 CCMSLIB00006582738 84297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.95007 5.47396 8.0 0.0029907227 546.357 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84297 1 His-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-24(35)33-23(28(38)39)12-17-14-31-15-32-17)19-5-6-20-25-21(9-11-29(19,20)2)30(3)10-8-18(34)13-22(30)26(36)27(25)37/h14-16,18-23,25-27,34,36-37H,4-13H2,1-3H3,(H,31,32)(H,33,35)(H,38,39)/t16-,18-,19-,20+,21+,22+,23?,25+,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 AUVLSPFJDNTZKO-VIAHRMNTSA-N AUVLSPFJDNTZKO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582738 CCMSLIB00013576190 51895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.950061 0.0 6.0 0.0 442.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51895 1 Folic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 442.147 441.14 1 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 442.147 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H19N7O6 OVBPIULPVIDEAO-LBPRGKRZSA-N OVBPIULPVIDEAO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576190 CCMSLIB00013576343 24984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950033 0.0 6.0 0.0 170.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24984 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00003138901 45407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950029 7.28688 9.0 0.0019836426 272.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45407 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 272.221 0.0 1 97789 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138901 CCMSLIB00003138901 45132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.950029 7.28688 9.0 0.0019836426 272.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45132 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 272.221 0.0 1 97789 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138901 CCMSLIB00003138901 34525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950029 7.28688 9.0 0.0019836426 272.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34525 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 272.221 0.0 1 97789 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138901 CCMSLIB00003138901 33666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.950029 7.28688 9.0 0.0019836426 272.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33666 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 272.221 0.0 1 97789 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138901 CCMSLIB00013639037 3422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.950022 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3422 1 Naringenin ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 273.075 272.25 1 67604-48-2 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive WINE-DB-ORBITRAP 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639037 CCMSLIB00016340981 3157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94998 2.52841 10.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3157 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 44054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94998 2.52841 10.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44054 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00011435708 27623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949972 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27623 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 27694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949972 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27694 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 39061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949972 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39061 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00016343993 53722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949967 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53722 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 53689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949967 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53689 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 53672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949967 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53672 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016339638 75682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949966 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75682 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 75431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949966 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75431 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 32792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949966 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32792 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 32293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949966 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32293 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 32227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949966 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32227 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 75387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949966 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75387 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00010120445 69095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94993 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69095 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00016340222 34914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949901 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34914 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 40458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949901 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40458 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016212119 65314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949895 3.03973 7.0 0.0009765625 321.265 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65314 1 p-toluic-acid_spermine [CCS=180.00950622558594] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 321.266 320.258 1 Cc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C18H32N4O/c1-16-6-8-17(9-7-16)18(23)22-15-5-14-21-12-3-2-11-20-13-4-10-19/h6-9,20-21H,2-5,10-15,19H2,1H3,(H,22,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 321.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32N4O FRKCKSWAVOQAFW-UHFFFAOYSA-N FRKCKSWAVOQAFW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212119 CCMSLIB00010107961 62875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949893 0.0 19.0 0.0 466.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62875 1 Taurolithocholate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 466.299 0.0 1 CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C """InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1""" 3 Positive BERKELEY-LAB 466.299 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO5S QBYUNVOYXHFVKC-UHFFFAOYSA-N QBYUNVOYXHFVKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107961 CCMSLIB00005884101 40794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949866 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40794 1 L-ARGININE - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 175.119 0.0 1 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 1 Positive GNPS-LIBRARY 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884101 CCMSLIB00011436150 27804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949841 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27804 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 39130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949841 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39130 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00013576388 22288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949801 2.41882 11.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22288 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00016211529 51832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949729 0.0 9.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51832 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 79595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949729 0.0 9.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79595 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 52984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949724 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52984 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 36898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949724 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36898 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00013576671 40793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949717 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40793 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00011435999 10703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949642 0.0 8.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10703 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00011435999 2891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949641 0.0 8.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2891 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00014205779 4669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.949607 0.0 7.0 0.0 266.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4669 1 Benzoyl-carnitine ESI Orbitrap Crude Dorrestein Ipsita Mohanty M+H 266.138 265.131 1 105450-08-6 C[N+](C)(C)CC(CC(=O)[OH])OC(=O)C1=CC=CC=C1 """InChI=1/C14H19NO4/c1-15(2,3)10-12(9-13(16)17)19-14(18)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/p+1""" 1 Positive GNPS-LIBRARY 266.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold AWUHAZDZHNWQAG-UHFFFAOYSA-O AWUHAZDZHNWQAG mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00014205779 CCMSLIB00011435154 67091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949606 0.0 11.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67091 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 87908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949606 0.0 11.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87908 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00010103137 13062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949595 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13062 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00003138265 10101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949591 0.0 10.0 0.0 227.164 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10101 1 Spectral Match to 1,11-Undecanedicarboxylic acid from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H-H2O 227.164 0.0 1 505522 3 Positive GNPS-NIST14-MATCHES 227.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138265 CCMSLIB00013576481 68737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949575 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68737 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00013576378 23172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949562 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23172 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016340981 74174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949555 0.0 11.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74174 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 52216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949555 0.0 11.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52216 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016339754 15196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949547 0.0 7.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15196 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339754 CCMSLIB00016339754 84104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949547 0.0 7.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84104 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339754 CCMSLIB00016339754 84056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949547 0.0 7.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84056 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339754 CCMSLIB00003140237 4871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.949543 4.72411 18.0 0.0020141602 426.356 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4871 1 Spectral Match to Oleoyl L-carnitine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 426.358 425.35 1 13962055 CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1 3 Positive GNPS-NIST14-MATCHES 426.358 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze IPOLTUVFXFHAHI-WHIOSMTNSA-N IPOLTUVFXFHAHI Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140237 CCMSLIB00016211529 27581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94954 0.0 12.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27581 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 39001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94954 0.0 12.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39001 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00000841894 5584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.94952 0.0 6.0 0.0 296.024 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5584 1 MassbankEU:SM856902 Diclofenac|2-[2-(2,6-dichloroanilino)phenyl]acetic acid ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 296.024 0.0 1 79183-19-0 OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl 1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) 3 Positive MASSBANKEU 296.024 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Anti-inflammatory[Drug Class] C14H11Cl2NO2 DCOPUUMXTXDBNB-UHFFFAOYSA-N DCOPUUMXTXDBNB Benzenoids Benzene and substituted derivatives Halobenzenes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841894 CCMSLIB00003137372 24688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949511 0.0 9.0 0.0 213.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24688 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 213.148 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 213.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137372 CCMSLIB00016340222 48437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949476 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48437 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016211529 20885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949476 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20885 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016340222 86325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949476 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86325 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016211529 64269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949476 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64269 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00013576357 16486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949467 0.0 11.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16486 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00010102960 36406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949458 4.43482 11.0 0.0010070801 227.084 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36406 1 biotin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 227.085 0.0 1 O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 """InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1""" 3 Positive BERKELEY-LAB 227.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102960 CCMSLIB00003139779 5871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949457 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5871 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003139779 46357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949457 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46357 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00016339322 46727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949453 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46727 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016339322 38214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949453 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38214 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00013576914 37091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949444 0.0 12.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37091 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576914 CCMSLIB00003135123 54991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949434 0.0 19.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54991 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00013576378 24956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949421 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24956 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016211529 81848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949417 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81848 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 88203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949417 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88203 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00011435708 21348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949416 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21348 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 81490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949416 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81490 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 21414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949416 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21414 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00003136448 32966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949395 3.58739 8.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32966 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 272.221 271.215 1 97789 CCCCCCCCCCCC(=O)N(C)CC(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19) 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H29NO3 BACYUWVYYTXETD-UHFFFAOYSA-N BACYUWVYYTXETD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136448 CCMSLIB00003136448 32977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949395 3.58739 8.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32977 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 272.221 271.215 1 97789 CCCCCCCCCCCC(=O)N(C)CC(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19) 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H29NO3 BACYUWVYYTXETD-UHFFFAOYSA-N BACYUWVYYTXETD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136448 CCMSLIB00003136448 33117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949395 3.58739 8.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33117 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 272.221 271.215 1 97789 CCCCCCCCCCCC(=O)N(C)CC(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19) 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H29NO3 BACYUWVYYTXETD-UHFFFAOYSA-N BACYUWVYYTXETD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136448 CCMSLIB00003136448 33061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949395 3.58739 8.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33061 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 272.221 271.215 1 97789 CCCCCCCCCCCC(=O)N(C)CC(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19) 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H29NO3 BACYUWVYYTXETD-UHFFFAOYSA-N BACYUWVYYTXETD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136448 CCMSLIB00003136448 33191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949395 3.58739 8.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33191 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 272.221 271.215 1 97789 CCCCCCCCCCCC(=O)N(C)CC(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19) 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H29NO3 BACYUWVYYTXETD-UHFFFAOYSA-N BACYUWVYYTXETD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136448 CCMSLIB00003136448 33010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949395 3.58739 8.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33010 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 272.221 271.215 1 97789 CCCCCCCCCCCC(=O)N(C)CC(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19) 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H29NO3 BACYUWVYYTXETD-UHFFFAOYSA-N BACYUWVYYTXETD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136448 CCMSLIB00016211529 21300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949387 0.0 9.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21300 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 81426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949387 0.0 9.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81426 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016341352 27708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949368 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27708 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00016341352 38227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949368 0.0 7.0 0.0 455.4 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38227 1 Candidate Tryptamine-C20:0 (delta mass:294.2922) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 455.4 455.4 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 455.4 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341352 CCMSLIB00011435708 261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949365 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_261 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 24001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949365 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24001 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949365 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_156 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00012176429 4668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949335 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4668 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00011435708 19711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949331 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19711 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 19845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949331 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19845 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 78162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949331 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78162 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00000479701 63503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949319 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63503 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576378 37277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949304 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37277 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00000578853 41223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949293 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41223 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00016211529 58059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949282 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58059 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 49105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949282 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49105 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00010103136 69258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949279 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69258 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00010011176 59244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949274 0.0 7.0 0.0 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59244 1 GABA-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 272.222 271.215 1 CCCCCCCCCCC(NCCCC(O)=O)=O InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.222 UPDATE-SINGLE-ANNOTATED-SILVER Silver C15H29NO3 SJRSXBYALUUTJG-UHFFFAOYSA-N SJRSXBYALUUTJG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011176 CCMSLIB00010121722 38534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949254 0.0 6.0 0.0 305.962 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38534 1 2-[(2-iodophenyl)carbonylamino]acetic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 305.962 0.0 1 O=C(O)CN=C(O)c1ccccc1I """InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)""" 3 Positive BERKELEY-LAB 305.962 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8INO3 CORFWQGVBFFZHF-UHFFFAOYSA-N CORFWQGVBFFZHF Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121722 CCMSLIB00003135123 16210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949249 2.57378 17.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16210 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00016211529 34689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949245 0.0 9.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34689 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 40331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949245 0.0 9.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40331 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00010103136 7839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949242 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7839 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00010103136 39957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949242 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39957 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00016340998 30389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949218 0.0 12.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30389 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 30302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949218 0.0 12.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30302 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 30477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949218 0.0 12.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30477 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00010113342 23874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949218 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23874 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 23905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949218 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23905 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00016340998 74126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949211 0.0 10.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74126 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 74235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949211 0.0 10.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74235 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00010113342 55071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949196 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55071 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 55093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949196 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55093 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010103137 57106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949185 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57106 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00016211529 2826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949179 2.08038 11.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2826 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 84451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949179 2.08038 11.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84451 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00006582205 26969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949175 0.0 19.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26969 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00006117985 32908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949132 2.72822 9.0 0.0010070801 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32908 1 Curcumin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 369.134 0.0 1 COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117985 CCMSLIB00011436150 51636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949126 0.0 7.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51636 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 79794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949126 0.0 7.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79794 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00016339112 69018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949118 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69018 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 85525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949118 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85525 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 68331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949118 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68331 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 68108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949118 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68108 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 68956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949118 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68956 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 85950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949118 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85950 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 85909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949118 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85909 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 85619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949118 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85619 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 68856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949118 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68856 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 85854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.949118 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85854 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00013576307 10262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.949098 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10262 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00006117985 39793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949091 2.72822 9.0 0.0010070801 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39793 1 Curcumin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 369.134 0.0 1 COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117985 CCMSLIB00006117985 40546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949091 2.72822 9.0 0.0010070801 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40546 1 Curcumin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 369.134 0.0 1 COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117985 CCMSLIB00005435584 64112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949091 0.0 6.0 0.0 522.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64112 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.285 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 522.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435584 CCMSLIB00010113342 32900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949088 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32900 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 32872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949088 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32872 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00005463721 40507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949083 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40507 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00003139133 63814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949034 2.29067 19.0 0.0009765625 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63814 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 14502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.949034 2.29067 19.0 0.0009765625 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14502 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00016339621 66544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94901 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66544 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 66457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94901 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66457 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 66452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94901 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66452 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 66674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94901 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66674 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 67089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94901 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67089 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 87717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94901 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87717 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 87672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94901 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87672 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 87675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94901 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87675 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 87786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94901 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87786 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 87907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94901 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87907 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00000578852 35679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949006 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35679 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00000578852 12210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.949006 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12210 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00016341804 3001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.949004 2.02886 19.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3001 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00013021659 10994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948997 0.0 7.0 0.0 348.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10994 1 5'-adenylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 348.07 347.063 1 Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1 Positive MSNLIB-POSITIVE 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021659 CCMSLIB00006582244 72343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948997 2.09663 20.0 0.0010070801 480.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72343 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00012176430 40490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948995 5.32974 7.0 0.0009918213 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40490 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00013641347 3544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3544 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 3617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3617 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 66963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66963 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 66916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66916 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 3643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3643 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 3374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3374 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 66952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66952 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 67016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67016 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 4016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4016 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 3546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3546 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 3729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3729 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 3805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3805 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 67044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67044 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 3769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3769 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 66915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66915 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 67216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67216 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 3620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3620 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 67059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67059 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 3962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3962 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 67165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948981 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67165 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013576378 31854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.94895 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31854 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016211529 4320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948907 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4320 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 67311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948907 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67311 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00003139932 84060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948885 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84060 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 15249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948885 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15249 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139779 49035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948878 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49035 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003139779 57371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948878 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57371 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00016339638 40110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948874 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40110 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 34014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948874 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34014 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 40129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948874 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40129 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 34052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948874 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34052 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 34346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948874 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34346 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 40271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948874 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40271 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016340547 75152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948865 2.80343 12.0 0.0010070801 359.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75152 1 Candidate Tryptophan-C10:0 (delta mass:154.1352) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 359.232 359.232 0 CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 359.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340547 CCMSLIB00016340547 51839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948865 2.80343 12.0 0.0010070801 359.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51839 1 Candidate Tryptophan-C10:0 (delta mass:154.1352) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 359.232 359.232 0 CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 359.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340547 CCMSLIB00010116047 24272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948833 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24272 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00000578853 55957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948781 0.0 10.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55957 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00016343993 72588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948771 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72588 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016340264 8683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948714 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8683 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 9269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948714 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9269 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 30537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948714 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30537 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016339112 18802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948711 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18802 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 17624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948711 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17624 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 18447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948711 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18447 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 80599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948711 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80599 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 80051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948711 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80051 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 17558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948711 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17558 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 17473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948711 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17473 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 80646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948711 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80646 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 80256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948711 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80256 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 80687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948711 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80687 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00003138547 85643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948707 40.86688 6.0 0.015991211 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85643 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo M+H 391.3 0.0 1 117840 3 Positive GNPS-NIST14-MATCHES 391.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138547 CCMSLIB00011435708 58209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948699 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58209 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 49188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948699 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49188 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 58115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948699 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58115 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00013576714 33719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948671 1.07252 12.0 0.0010375977 967.439 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33719 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576714 CCMSLIB00013576378 955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948669 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_955 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016339705 39865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94864 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39865 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 39098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94864 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39098 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 7779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.94864 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7779 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00016339705 8015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.94864 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8015 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339705 CCMSLIB00013576316 175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948624 2.19348 10.0 0.0010070801 459.126 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_175 1 Phloridzin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 459.125 436.137 1 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.125 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N IOUVKUPGCMBWBT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576316 CCMSLIB00016211542 81576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94862 1.85145 8.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81576 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00016211542 21547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94862 1.85145 8.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21547 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00011435999 58122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948613 0.0 9.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58122 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00011435999 21356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948611 2.45787 9.0 0.0009765625 397.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21356 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00011435708 30681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948601 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30681 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 46613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948601 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46613 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 46463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948601 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46463 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011436150 23042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9486 0.0 7.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23042 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 42701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9486 0.0 7.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42701 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00003140225 5286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948598 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5286 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 5287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948598 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5287 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00011436150 33762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948572 2.31786 6.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33762 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 45459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948572 2.31786 6.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45459 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00016211529 19630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948534 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19630 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 78053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948534 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78053 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016341006 84587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948493 0.0 11.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84587 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 2785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948493 0.0 11.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2785 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 3078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948493 0.0 11.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3078 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 2863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948493 0.0 11.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2863 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00003136549 5011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.94848 0.0 8.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5011 1 Spectral Match to Dimethyl sebacate from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 231.159 230.152 1 106796 COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N ALOUNLDAKADEEB Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136549 CCMSLIB00010104711 34311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948474 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34311 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00012358447 4427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948463 1.36304 10.0 0.0009765625 716.459 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4427 1 erythromycin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 716.458 733.461 1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 ULGZDMOVFRHVEP-RWJQBGPGSA-N 1 Positive MSNLIB-POSITIVE 716.458 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H67NO13 ULGZDMOVFRHVEP-RWJQBGPGSA-N ULGZDMOVFRHVEP Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012358447 CCMSLIB00003137402 5315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.948448 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5315 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00010103137 10265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948445 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10265 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00011435708 2961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948429 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2961 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 2883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948429 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2883 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 84521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948429 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84521 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 31909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948417 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31909 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 19829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948417 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19829 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 31985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948417 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31985 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00016211542 84608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948376 1.85145 10.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84608 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00016211542 3112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948376 1.85145 10.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3112 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00013576125 87804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948374 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87804 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00006115571 50742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948372 2.16859 16.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50742 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115571 CCMSLIB00003136809 1320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94837 0.0 6.0 0.0 242.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1320 1 Spectral Match to Tetrabutylammonium from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+ 242.284 242.284 1 10549765 CCCC[N+](CCCC)(CCCC)CCCC InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 3 Positive GNPS-NIST14-MATCHES 242.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze DZLFLBLQUQXARW-UHFFFAOYSA-N DZLFLBLQUQXARW Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136809 CCMSLIB00005464417 77079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94837 0.0 6.0 0.0 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77079 1 FERULATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 177.054 194.058 1 1135-24-6 COC1=C(O)C=CC(\C=C\C(O)=O)=C1 """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 1 Positive GNPS-MSMLS 177.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464417 CCMSLIB00016340999 34859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948361 0.0 8.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34859 1 Candidate Tyramine-C18:2 (delta mass:262.23) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340999 CCMSLIB00016340999 34825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948361 0.0 8.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34825 1 Candidate Tyramine-C18:2 (delta mass:262.23) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340999 CCMSLIB00016211529 30111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948359 2.08038 11.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30111 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 68640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948359 2.08038 11.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68640 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00005435561 15780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94835 3.90117 19.0 0.0020141602 516.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15780 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 516.297 515.292 1 ?81-24-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 1 Positive BILELIB19 516.297 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435561 CCMSLIB00005716807 3041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948321 0.0 20.0 0.0 540.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3041 1 Phenylalanine deoxycholic acid LC-ESI Orbitrap Other Dorrestein lfnothias M+H 540.368 0.0 1 C[C@H](CCC(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 3 Positive GNPS-LIBRARY 540.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716807 CCMSLIB00004752868 28220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948308 0.0 6.0 0.0 175.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28220 1 N-OMEGA-METHYLTRYPTAMINE LC-ESI qTof Commercial Neha Garg Neha Garg M+H 175.123 0.0 1 CNCCC1=CNC2=C1C=CC=C2 InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 1 Positive GNPS-LIBRARY 175.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H14N2 NCIKQJBVUNUXLW-UHFFFAOYSA-N NCIKQJBVUNUXLW Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004752868 CCMSLIB00003137402 55500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948307 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55500 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576297 70707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948295 0.0 9.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70707 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576297 CCMSLIB00013576734 9725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948294 4.47442 7.0 0.0010070801 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9725 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.075 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576734 CCMSLIB00012320821 78803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948286 2.42545 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78803 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 78819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948286 2.42545 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78819 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 78798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948286 2.42545 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78798 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 78805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948286 2.42545 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78805 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 78796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948286 2.42545 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78796 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 78817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948286 2.42545 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78817 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00011435154 29474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948276 3.05863 9.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29474 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 47159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948276 3.05863 9.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47159 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00016340999 75988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948244 0.0 7.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75988 1 Candidate Tyramine-C18:2 (delta mass:262.23) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340999 CCMSLIB00016340999 76265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948244 0.0 7.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76265 1 Candidate Tyramine-C18:2 (delta mass:262.23) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340999 CCMSLIB00013576388 51900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948235 2.41882 11.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51900 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00006582245 83810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94822 0.0 20.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83810 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00000578853 57115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948216 0.0 7.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57115 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00011435999 41461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948213 2.45787 9.0 0.0009765625 397.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41461 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00006678728 40607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948189 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40607 1 SPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037402 M+H 203.223 0.0 1 C(CCNCCCN)CNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 3 positive MONA 203.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678728 CCMSLIB00006117985 70581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948185 2.72822 9.0 0.0010070801 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70581 1 Curcumin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 369.134 0.0 1 COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117985 CCMSLIB00006680124 67465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948179 2.36226 20.0 0.0010070801 426.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67465 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00010114140 818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94817 0.0 11.0 0.0 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_818 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00011435708 51615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948157 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51615 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 79690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948157 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79690 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 51677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948157 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51677 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00016340998 9078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948133 0.0 10.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9078 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 9000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948133 0.0 10.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9000 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016211529 2067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948132 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2067 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 58238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948132 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58238 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016341286 39013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948126 0.0 6.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39013 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 27606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948126 0.0 6.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27606 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00011435999 29353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948124 0.0 10.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29353 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00000205165 24622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948106 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24622 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205165 CCMSLIB00000205165 49614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948106 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49614 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205165 CCMSLIB00000205165 49565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948106 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49565 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) 3 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205165 CCMSLIB00011435999 53587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948098 0.0 8.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53587 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00011435729 74610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94809 0.0 10.0 0.0 281.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74610 1 Ornithine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 281.222 298.226 1 O=C(NC(CCCN)C(O)=O)CCCCCCCCC=C InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-9-12-15(19)18-14(16(20)21)11-10-13-17/h2,14H,1,3-13,17H2,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 281.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H30N2O3 ZEZKSHMMINHJOV-UHFFFAOYSA-N ZEZKSHMMINHJOV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435729 CCMSLIB00003137444 24884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948083 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24884 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00016340222 1301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.94808 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1301 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00013576430 20168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948075 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20168 1 3-Hydroxyhippuric acid (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 196.06 195.053 1 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 XDOFWFNMYJRHEW-UHFFFAOYSA-N XDOFWFNMYJRHEW Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576430 CCMSLIB00010103137 75695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94807 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75695 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 32811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94807 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32811 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00003138626 20121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948045 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20121 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 20115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.948045 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20115 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 50023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948045 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50023 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00003138626 50029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948045 0.0 6.0 0.0 279.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50029 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.159 278.152 1 84742 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138626 CCMSLIB00010103137 25312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.948012 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25312 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 55234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948012 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55234 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00013576378 21462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948011 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21462 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576248 42894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948008 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42894 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 42896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.948008 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42896 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00016212122 65334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948005 0.0 8.0 0.0 335.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65334 1 4-ethyl-benzoic-acid_spermine [CCS=186.16412353515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 335.281 334.273 1 CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 335.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H34N4O DMXWBYXIMQZXOM-UHFFFAOYSA-N DMXWBYXIMQZXOM Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212122 CCMSLIB00016212122 65336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948005 0.0 8.0 0.0 335.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65336 1 4-ethyl-benzoic-acid_spermine [CCS=186.16412353515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 335.281 334.273 1 CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 335.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H34N4O DMXWBYXIMQZXOM-UHFFFAOYSA-N DMXWBYXIMQZXOM Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212122 CCMSLIB00016212122 65308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948005 0.0 8.0 0.0 335.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65308 1 4-ethyl-benzoic-acid_spermine [CCS=186.16412353515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 335.281 334.273 1 CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 335.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H34N4O DMXWBYXIMQZXOM-UHFFFAOYSA-N DMXWBYXIMQZXOM Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212122 CCMSLIB00016212122 65300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948005 0.0 8.0 0.0 335.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65300 1 4-ethyl-benzoic-acid_spermine [CCS=186.16412353515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 335.281 334.273 1 CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 335.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H34N4O DMXWBYXIMQZXOM-UHFFFAOYSA-N DMXWBYXIMQZXOM Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212122 CCMSLIB00016212122 65279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948005 0.0 8.0 0.0 335.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65279 1 4-ethyl-benzoic-acid_spermine [CCS=186.16412353515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 335.281 334.273 1 CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 335.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H34N4O DMXWBYXIMQZXOM-UHFFFAOYSA-N DMXWBYXIMQZXOM Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212122 CCMSLIB00016212122 65338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948005 0.0 8.0 0.0 335.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65338 1 4-ethyl-benzoic-acid_spermine [CCS=186.16412353515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 335.281 334.273 1 CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 335.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H34N4O DMXWBYXIMQZXOM-UHFFFAOYSA-N DMXWBYXIMQZXOM Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212122 CCMSLIB00016212122 65346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948005 0.0 8.0 0.0 335.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65346 1 4-ethyl-benzoic-acid_spermine [CCS=186.16412353515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 335.281 334.273 1 CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 335.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H34N4O DMXWBYXIMQZXOM-UHFFFAOYSA-N DMXWBYXIMQZXOM Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212122 CCMSLIB00011435154 13442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.948004 0.0 11.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13442 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 1270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.948004 0.0 11.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1270 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00012345748 39677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947982 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39677 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 39629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947982 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39629 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 39614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947982 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39614 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 39632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947982 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39632 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 39616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947982 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39616 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 39684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947982 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39684 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00005885080 25641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947975 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25641 1 Citruline - 30.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 176.103 0.0 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 1 Positive GNPS-LIBRARY 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885080 CCMSLIB00005885080 48175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947975 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48175 1 Citruline - 30.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 176.103 0.0 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 1 Positive GNPS-LIBRARY 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885080 CCMSLIB00003140080 70800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947974 0.0 9.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70800 1 Spectral Match to D-Mannitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 69658 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140080 CCMSLIB00013641353 12801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947967 0.0 7.0 0.0 352.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12801 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 12753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947967 0.0 7.0 0.0 352.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12753 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 13084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947967 0.0 7.0 0.0 352.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13084 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00012345748 40735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947953 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40735 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 40728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947953 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40728 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 40738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947953 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40738 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 40725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947953 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40725 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 40720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947953 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40720 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 40718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947953 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40718 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00016211545 53101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947929 4.06111 7.0 0.0019836426 488.446 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53101 1 tyramine_tetracosanoic_acid [CCS=244.5403289794922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 488.448 487.44 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 488.448 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211545 CCMSLIB00016211545 59692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947929 4.06111 7.0 0.0019836426 488.446 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59692 1 tyramine_tetracosanoic_acid [CCS=244.5403289794922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 488.448 487.44 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 488.448 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211545 CCMSLIB00003139932 84400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947901 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84400 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 2500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947901 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2500 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00006582205 22152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947897 0.0 20.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22152 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00006582205 22168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947897 0.0 20.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22168 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00006582219 19958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947873 1.92017 19.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19958 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582219 CCMSLIB00013576378 24886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947804 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24886 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010125465 77428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947801 0.0 11.0 0.0 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77428 1 Estrone-d4 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125465 CCMSLIB00013576378 47054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947794 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47054 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00000578853 58627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947791 0.0 9.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58627 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576378 5944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947762 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5944 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00006582449 19962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947749 1.86953 16.0 0.0009765625 522.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19962 1 Phe-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-23-19-29(36)27-18-22(35)13-15-33(27,3)26(23)14-16-32(24,25)2/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 QACHFJUEZNFUSH-WBSJDDGASA-N QACHFJUEZNFUSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582449 CCMSLIB00016340222 42698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947739 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42698 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 23036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947739 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23036 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016211529 23906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947736 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23906 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 97 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947736 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_97 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00010113342 55073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947727 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55073 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 55095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947727 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55095 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00016211545 81 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947723 4.06111 7.0 0.0019836426 488.446 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_81 1 tyramine_tetracosanoic_acid [CCS=244.5403289794922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 488.448 487.44 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 488.448 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211545 CCMSLIB00016211545 81758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947723 4.06111 7.0 0.0019836426 488.446 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81758 1 tyramine_tetracosanoic_acid [CCS=244.5403289794922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 488.448 487.44 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 488.448 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211545 CCMSLIB00010114140 40630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947716 3.71385 12.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40630 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00016211529 1212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947714 0.0 9.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1212 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 13515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947714 0.0 9.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13515 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00011435708 76195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947701 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76195 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 75998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947701 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75998 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 76069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947701 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76069 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00012345748 65700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947674 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65700 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 65698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947674 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65698 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 65746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947674 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65746 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 65688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947674 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65688 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 65690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947674 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65690 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 65750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947674 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65750 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00005766958 62936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94767 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62936 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010105291 21914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947661 0.0 6.0 0.0 286.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21914 1 """(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 286.144 0.0 1 COc1ccc(C(O)=Nc2cc(C)cc(C)c2)cc1OC """InChI=1S/C17H19NO3/c1-11-7-12(2)9-14(8-11)18-17(19)13-5-6-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19)""" 3 Positive BERKELEY-LAB 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 LVGMUNFAQTXXSS-UHFFFAOYSA-N LVGMUNFAQTXXSS Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010105291 CCMSLIB00010105291 21902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947661 0.0 6.0 0.0 286.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21902 1 """(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 286.144 0.0 1 COc1ccc(C(O)=Nc2cc(C)cc(C)c2)cc1OC """InChI=1S/C17H19NO3/c1-11-7-12(2)9-14(8-11)18-17(19)13-5-6-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19)""" 3 Positive BERKELEY-LAB 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 LVGMUNFAQTXXSS-UHFFFAOYSA-N LVGMUNFAQTXXSS Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010105291 CCMSLIB00010105291 21919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947661 0.0 6.0 0.0 286.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21919 1 """(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 286.144 0.0 1 COc1ccc(C(O)=Nc2cc(C)cc(C)c2)cc1OC """InChI=1S/C17H19NO3/c1-11-7-12(2)9-14(8-11)18-17(19)13-5-6-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19)""" 3 Positive BERKELEY-LAB 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 LVGMUNFAQTXXSS-UHFFFAOYSA-N LVGMUNFAQTXXSS Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010105291 CCMSLIB00013576563 7223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947653 0.0 9.0 0.0 279.232 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7223 1 gamma-Linolenic acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 279.232 278.225 1 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576563 CCMSLIB00016341402 41644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947646 2.01647 7.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41644 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00016341402 68088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947646 2.01647 7.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68088 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00016211529 6278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947645 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6278 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 68943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947645 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68943 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00010107223 4296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947626 0.0 8.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4296 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00013576351 83102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947616 0.0 13.0 0.0 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83102 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00010125465 30201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947607 0.0 10.0 0.0 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30201 1 Estrone-d4 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125465 CCMSLIB00013576652 73591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947598 2.65565 12.0 0.0010070801 379.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73591 1 Neotame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 379.222 378.215 1 CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 379.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576652 CCMSLIB00011435460 68941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947597 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68941 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00010104711 38466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947584 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38466 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00013576709 23278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947574 0.0 13.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23278 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.05 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576709 CCMSLIB00016339676 66438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947563 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66438 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1662) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339676 CCMSLIB00016339676 26524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947563 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26524 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1662) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339676 CCMSLIB00016339676 66407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947563 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66407 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1662) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339676 CCMSLIB00016339676 26409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947563 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26409 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1662) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339676 CCMSLIB00016211529 37946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947534 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37946 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 46283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947534 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46283 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 80582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947525 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80582 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 17436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947525 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17436 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00003135625 24876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947495 0.0 8.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24876 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000578852 70842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947453 3.87076 8.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70842 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00011434768 48142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947447 0.0 6.0 0.0 245.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48142 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.165 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434768 CCMSLIB00011434768 86294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947447 0.0 6.0 0.0 245.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86294 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.165 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434768 CCMSLIB00016211542 67190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947445 1.85145 8.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67190 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00016211542 87967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947445 1.85145 8.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87967 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00013576378 87669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947439 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87669 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010113342 67899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947428 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67899 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00016339638 19464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947384 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19464 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 77560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947384 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77560 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 18780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947384 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18780 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 77953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947384 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77953 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 77610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947384 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77610 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 18702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947384 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18702 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00005788126 79911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947368 0.0 16.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79911 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005463721 11177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947362 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11177 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00006582289 31798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947343 0.0 17.0 0.0 595.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31798 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 14551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947343 0.0 17.0 0.0 595.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14551 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 63871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947343 0.0 17.0 0.0 595.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63871 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00011435708 75871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947292 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75871 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 31790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947292 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31790 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 31899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947292 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31899 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00016211543 59565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947283 3.93234 9.0 0.0019836426 504.441 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59565 1 dopamine_tetracosanoic_acid [CCS=246.72853088378906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 504.443 503.435 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 InChI=1S/C32H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(36)33-27-26-29-24-25-30(34)31(35)28-29/h24-25,28,34-35H,2-23,26-27H2,1H3,(H,33,36) 1 Positive GNPS-ION-MOBILITY-LIBRARY 504.443 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H57NO3 MOHKWSLSQZGNOQ-UHFFFAOYSA-N MOHKWSLSQZGNOQ Benzenoids Phenols Benzenediols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211543 CCMSLIB00016211543 59564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947283 3.93234 9.0 0.0019836426 504.441 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59564 1 dopamine_tetracosanoic_acid [CCS=246.72853088378906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 504.443 503.435 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 InChI=1S/C32H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(36)33-27-26-29-24-25-30(34)31(35)28-29/h24-25,28,34-35H,2-23,26-27H2,1H3,(H,33,36) 1 Positive GNPS-ION-MOBILITY-LIBRARY 504.443 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H57NO3 MOHKWSLSQZGNOQ-UHFFFAOYSA-N MOHKWSLSQZGNOQ Benzenoids Phenols Benzenediols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211543 CCMSLIB00006582205 26970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947268 1.98877 20.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26970 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00011435758 61968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947258 0.0 10.0 0.0 254.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61968 1 amylamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.248 253.241 1 O=C(NCCCCC)CCCCCCCCC=C InChI=1S/C16H31NO/c1-3-5-7-8-9-10-11-12-14-16(18)17-15-13-6-4-2/h3H,1,4-15H2,2H3,(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.248 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31NO UNWDDGPHGUXSLJ-UHFFFAOYSA-N UNWDDGPHGUXSLJ Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435758 CCMSLIB00016212540 38596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947248 0.0 8.0 0.0 309.0 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38596 1 6,6'-dithiodinicatinic-acid [CCS=167.66705322265625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 309.0 307.993 1 O=C(O)C1=CN=C(SSC2=NC=C(C=C2)C(O)=O)C=C1 InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18) 1 Positive GNPS-ION-MOBILITY-LIBRARY 309.0 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H8N2O4S2 GSASOFRDSIKDSN-UHFFFAOYSA-N GSASOFRDSIKDSN Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pseudoalkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212540 CCMSLIB00016212540 74381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947248 0.0 8.0 0.0 309.0 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74381 1 6,6'-dithiodinicatinic-acid [CCS=167.66705322265625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 309.0 307.993 1 O=C(O)C1=CN=C(SSC2=NC=C(C=C2)C(O)=O)C=C1 InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18) 1 Positive GNPS-ION-MOBILITY-LIBRARY 309.0 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H8N2O4S2 GSASOFRDSIKDSN-UHFFFAOYSA-N GSASOFRDSIKDSN Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pseudoalkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212540 CCMSLIB00000479701 40790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947243 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40790 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576378 56452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94724 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56452 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00006124495 87807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947228 0.0 13.0 0.0 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87807 1 Hesperidin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 611.197 0.0 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124495 CCMSLIB00010104712 31903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947227 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31903 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104712 CCMSLIB00000567923 32751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947197 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32751 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00006582245 72352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947192 0.0 18.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72352 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00005723372 7842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947187 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7842 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 7823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947187 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7823 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 7831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947187 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7831 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 7832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947187 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7832 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 7840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947187 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7840 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 7833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947187 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7833 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 7829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947187 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7829 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00011434986 84114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94716 0.0 7.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84114 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00011434986 15214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94716 0.0 7.0 0.0 287.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15214 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 287.212 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 287.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434986 CCMSLIB00013576436 36554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947142 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36554 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00013576436 36556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947142 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36556 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00011435154 72773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947105 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72773 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 10787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947105 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10787 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 3162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947067 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3162 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 44060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.947067 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44060 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00016339580 19333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947063 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19333 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 19365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947063 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19365 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00011435708 24265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947052 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24265 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 55378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947052 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55378 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 24358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947052 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24358 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00016341390 10476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947049 0.0 6.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10476 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00016341390 73031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947049 0.0 6.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73031 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00012875987 63463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947037 0.0 6.0 0.0 238.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63463 1 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 238.087 237.08 1 O=C(O)C1CCCN1C(=O)c1ccc(F)cc1 InChI=1S/C12H12FNO3/c13-9-5-3-8(4-6-9)11(15)14-7-1-2-10(14)12(16)17/h3-6,10H,1-2,7H2,(H,16,17) LTUZWGRJHXDJQU-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 238.087 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H12FNO3 LTUZWGRJHXDJQU-UHFFFAOYSA-N LTUZWGRJHXDJQU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012875987 CCMSLIB00013576436 68261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947032 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68261 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00013576436 68255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947032 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68255 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00016341286 68948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947031 0.0 6.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68948 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00016341286 6078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.947031 0.0 6.0 0.0 432.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6078 1 Candidate Tyramine-C20:0 (delta mass:294.2926) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 432.384 432.384 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(31)29-25-24-26-20-22-27(30)23-21-26/h20-23,30H,2-19,24-25H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 432.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H49NO2 LHWBDOOYCJHPPX-UHFFFAOYSA-N LHWBDOOYCJHPPX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341286 CCMSLIB00003140066 80505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947027 6.98871 12.0 0.0020141602 288.204 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80505 1 Spectral Match to Arg-Ile from NIST14 ESI qTof Isolated Data from Julia Gauglitz Data deposited by fevargas M+H 288.202 287.196 1 CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N InChI=1S/C12H25N5O3/c1-3-7(2)9(11(19)20)17-10(18)8(13)5-4-6-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t7-,8-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 288.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H25N5O3 QYLJIYOGHRGUIH-CIUDSAMLSA-N QYLJIYOGHRGUIH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140066 CCMSLIB00013640868 45871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45871 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 45812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45812 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 45633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45633 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 45885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45885 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 30198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30198 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 45956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45956 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 30410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30410 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 30432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30432 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 30167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30167 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 30229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30229 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 45522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45522 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 46094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46094 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 45826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45826 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 45616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45616 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 30299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30299 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 45575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45575 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 45430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45430 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 45843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45843 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 46148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46148 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 30289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30289 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 46091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46091 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 45691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45691 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 45533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.947023 0.0 8.0 0.0 200.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45533 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00003135625 44692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947022 0.0 8.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44692 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00011435439 53799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947018 0.0 7.0 0.0 414.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53799 1 Citrulline-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 414.333 413.325 1 CCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C22H43N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(26)25-19(21(27)28)16-15-18-24-22(23)29/h19H,2-18H2,1H3,(H,25,26)(H,27,28)(H3,23,24,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 414.333 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H43N3O4 YOPHBIOXOBEKCU-UHFFFAOYSA-N YOPHBIOXOBEKCU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435439 CCMSLIB00011435439 53790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947018 0.0 7.0 0.0 414.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53790 1 Citrulline-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 414.333 413.325 1 CCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C22H43N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(26)25-19(21(27)28)16-15-18-24-22(23)29/h19H,2-18H2,1H3,(H,25,26)(H,27,28)(H3,23,24,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 414.333 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H43N3O4 YOPHBIOXOBEKCU-UHFFFAOYSA-N YOPHBIOXOBEKCU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435439 CCMSLIB00011435439 53787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.947018 0.0 7.0 0.0 414.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53787 1 Citrulline-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 414.333 413.325 1 CCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C22H43N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(26)25-19(21(27)28)16-15-18-24-22(23)29/h19H,2-18H2,1H3,(H,25,26)(H,27,28)(H3,23,24,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 414.333 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H43N3O4 YOPHBIOXOBEKCU-UHFFFAOYSA-N YOPHBIOXOBEKCU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435439 CCMSLIB00016339506 341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946987 4.32681 6.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_341 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 23887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946987 4.32681 6.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23887 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 60 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946987 4.32681 6.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 24056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946987 4.32681 6.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24056 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00011435399 41713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946976 2.63019 8.0 0.0009765625 371.291 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41713 1 Gln-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 371.29 370.283 1 CCCCCCCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O InChI=1S/C20H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(24)22-17(20(25)26)15-16-18(21)23/h17H,2-16H2,1H3,(H2,21,23)(H,22,24)(H,25,26) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H38N2O4 GBFGAVZSSPBCTA-UHFFFAOYSA-N GBFGAVZSSPBCTA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435399 CCMSLIB00011435399 41716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946976 2.63019 8.0 0.0009765625 371.291 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41716 1 Gln-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 371.29 370.283 1 CCCCCCCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O InChI=1S/C20H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(24)22-17(20(25)26)15-16-18(21)23/h17H,2-16H2,1H3,(H2,21,23)(H,22,24)(H,25,26) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H38N2O4 GBFGAVZSSPBCTA-UHFFFAOYSA-N GBFGAVZSSPBCTA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435399 CCMSLIB00010122197 83917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946973 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83917 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00013576388 23397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946968 0.0 12.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23397 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00011435154 58267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94694 3.05863 8.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58267 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 49217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.94694 3.05863 8.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49217 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00010113342 55072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946938 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55072 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 55094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946938 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55094 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00012176429 52560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946933 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52560 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006582159 63988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946932 1.87298 18.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63988 1 Lys-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-27(35)32-25(28(36)37)6-4-5-15-31)21-8-9-22-20-17-26(34)24-16-19(33)11-13-30(24,3)23(20)12-14-29(21,22)2/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20+,21-,22+,23+,24+,25?,26+,29-,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 PSXNDKDLCZFVGQ-LEZDGWNJSA-N PSXNDKDLCZFVGQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582159 CCMSLIB00013641457 68900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946925 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68900 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 86278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946925 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86278 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 85879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946925 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85879 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 69526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946925 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69526 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00012176429 72539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946888 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72539 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010104711 23636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946881 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23636 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00006679758 31875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946877 0.0 9.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31875 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037518 M+H 220.118 0.0 1 CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679758 CCMSLIB00011436150 59488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946865 2.31786 6.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59488 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 53064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946865 2.31786 6.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53064 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00005766958 78011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946861 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78011 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013576351 37346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946833 2.04595 13.0 0.0020141602 984.466 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37346 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00012176429 52559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946812 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52559 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013576248 65929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946804 2.9179 8.0 0.0010070801 345.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65929 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 65928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946804 2.9179 8.0 0.0010070801 345.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65928 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00010104711 77550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946791 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77550 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00005723372 50268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946786 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50268 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946786 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50276 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946786 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50267 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946786 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50258 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946786 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50269 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946786 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50279 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946786 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50265 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016340546 57268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94678 2.81063 12.0 0.0010070801 358.31 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57268 1 Candidate 2-phenethylamine-C16:1 (delta mass:236.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 358.311 358.311 0 CCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h14-20H,2-13,21-22H2,1H3,(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 358.311 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H39NO OOYHNUDJEIHSHK-UHFFFAOYSA-N OOYHNUDJEIHSHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340546 CCMSLIB00013576126 37844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946775 2.09288 8.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37844 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00006680124 69092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946764 0.0 19.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69092 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00005723372 60460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946763 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60460 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 60469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946763 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60469 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 60474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946763 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60474 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 60487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946763 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60487 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 60476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946763 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60476 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 60472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946763 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60472 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 60491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946763 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60491 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946677 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66007 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946677 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66012 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946677 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66014 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946677 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65997 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946677 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66025 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946677 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66010 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946677 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66029 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016211529 76269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946652 2.08038 9.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76269 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 76073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946652 2.08038 9.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76073 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016340222 87952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946631 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87952 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 67161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946631 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67161 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016211529 53533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946631 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53533 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 86900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946631 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86900 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00013576248 51923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946598 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51923 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 51921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946598 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51921 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00010111580 84239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946541 5.60177 6.0 0.0009918213 177.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84239 1 ferulic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 177.055 0.0 1 COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" 3 Positive BERKELEY-LAB 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111580 CCMSLIB00013641457 46136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946514 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46136 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 5962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946514 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5962 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 6213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946514 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6213 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 46341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946514 0.0 7.0 0.0 247.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46341 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641353 80079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94649 2.85872 9.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80079 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 80053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94649 2.85872 9.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80053 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 80287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94649 2.85872 9.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80287 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00006582277 29068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29068 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 28986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28986 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29070 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 28933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28933 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 28974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28974 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 28927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28927 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29172 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29150 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29209 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29243 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29046 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 28942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28942 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29104 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 55268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55268 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 28962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28962 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29154 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29273 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29225 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 55238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55238 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29129 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29220 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29054 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29109 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29214 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 28948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28948 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 29165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946484 1.86497 20.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29165 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00013641525 76271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946483 0.0 8.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76271 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00013641525 76270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946483 0.0 8.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76270 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00013641525 76276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946483 0.0 8.0 0.0 268.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76276 1 3-hydroxybutyroyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 268.118 267.111 1 CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1""" """InChI=1S/C13H17NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H,14,17)(H,18,19)/t8?,11-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 268.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO5 UNNUJQNMTBYLFM-LYNSQETBSA-N UNNUJQNMTBYLFM Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641525 CCMSLIB00006582001 31790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946471 0.0 20.0 0.0 556.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31790 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582001 CCMSLIB00006582001 63863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946471 0.0 20.0 0.0 556.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63863 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582001 CCMSLIB00006582001 14543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946471 0.0 20.0 0.0 556.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14543 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582001 CCMSLIB00003140225 19465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946457 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19465 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00016339580 1915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946448 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1915 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016340222 59975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946431 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59975 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 53061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946431 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53061 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00011435460 78048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946425 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78048 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 19624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946425 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19624 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00010116559 41533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946419 0.0 7.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41533 1 naringenin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 273.076 0.0 1 O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 """InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2""" 3 Positive BERKELEY-LAB 273.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116559 CCMSLIB00016340222 3079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946383 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3079 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 84588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946383 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84588 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016212540 15521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94638 0.0 7.0 0.0 309.0 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15521 1 6,6'-dithiodinicatinic-acid [CCS=167.66705322265625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 309.0 307.993 1 O=C(O)C1=CN=C(SSC2=NC=C(C=C2)C(O)=O)C=C1 InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18) 1 Positive GNPS-ION-MOBILITY-LIBRARY 309.0 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H8N2O4S2 GSASOFRDSIKDSN-UHFFFAOYSA-N GSASOFRDSIKDSN Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pseudoalkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212540 CCMSLIB00016212540 51839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94638 0.0 7.0 0.0 309.0 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51839 1 6,6'-dithiodinicatinic-acid [CCS=167.66705322265625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 309.0 307.993 1 O=C(O)C1=CN=C(SSC2=NC=C(C=C2)C(O)=O)C=C1 InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18) 1 Positive GNPS-ION-MOBILITY-LIBRARY 309.0 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H8N2O4S2 GSASOFRDSIKDSN-UHFFFAOYSA-N GSASOFRDSIKDSN Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pseudoalkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212540 CCMSLIB00010010812 84111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946339 0.0 7.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84111 1 tryptamine-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010812 CCMSLIB00010010812 15207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946339 0.0 7.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15207 1 tryptamine-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010812 CCMSLIB00011435999 30188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946333 0.0 8.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30188 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00011435708 16007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946283 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16007 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 15927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946283 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15927 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 83589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946283 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83589 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00012176429 25029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946281 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25029 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006582489 3323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946279 1.98877 18.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3323 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 3334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946279 1.98877 18.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3334 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00010116046 29105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946277 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29105 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116046 CCMSLIB00010104711 46236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946271 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46236 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00003135625 70783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946257 0.0 8.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70783 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00016339621 18142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946254 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18142 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 18160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946254 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18160 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 80133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946254 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80133 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 18582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946254 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18582 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 80484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946254 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80484 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 79889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946254 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79889 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 80787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946254 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80787 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 17802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946254 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17802 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 79900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946254 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79900 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 19208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946254 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19208 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016211529 30570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946249 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30570 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 8746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946249 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8746 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211542 59705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94622 1.85145 7.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59705 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00016211542 53090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94622 1.85145 7.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53090 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00006582011 56853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946207 0.0 19.0 0.0 595.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56853 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00006582011 56186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946207 0.0 19.0 0.0 595.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56186 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00016340547 82229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946195 2.80343 9.0 0.0010070801 359.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82229 1 Candidate Tryptophan-C10:0 (delta mass:154.1352) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 359.232 359.232 0 CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 359.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340547 CCMSLIB00016340547 88083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946195 2.80343 9.0 0.0010070801 359.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88083 1 Candidate Tryptophan-C10:0 (delta mass:154.1352) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 359.232 359.232 0 CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 359.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340547 CCMSLIB00013576346 51323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.946186 3.22246 12.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51323 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00005726579 67148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946142 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67148 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 87894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946142 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87894 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 87944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946142 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87944 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 66580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946142 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66580 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 67069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.946142 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67069 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00013576714 76262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946127 0.0 16.0 0.0 967.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76262 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576714 CCMSLIB00006452087 31126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946112 102.07508 6.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31126 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00006377875 58452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946109 0.0 11.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58452 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377875 CCMSLIB00010104711 69238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.946087 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69238 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00006123928 48621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946081 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48621 1 (�)-alpha-Bisabolol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123928 CCMSLIB00005464868 79009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946047 2.61621 16.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79009 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-NSYKHXCCSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464868 CCMSLIB00005726579 27674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946019 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27674 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 38199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946019 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38199 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 27728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946019 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27728 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 38238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.946019 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38238 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 27368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.946019 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27368 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00006582244 38006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945953 0.0 18.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38006 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00006582603 32174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945933 1.86497 14.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32174 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582603 CCMSLIB00006582603 32172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945933 1.86497 14.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32172 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582603 CCMSLIB00006582603 32181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945933 1.86497 14.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32181 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582603 CCMSLIB00006582603 32179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945933 1.86497 14.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32179 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582603 CCMSLIB00006582603 32183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945933 1.86497 14.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32183 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582603 CCMSLIB00006582603 32184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945933 1.86497 14.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32184 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582603 CCMSLIB00006582603 32185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945933 1.86497 14.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32185 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582603 CCMSLIB00006582603 32186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945933 1.86497 14.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32186 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582603 CCMSLIB00006582603 32173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945933 1.86497 14.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32173 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582603 CCMSLIB00013576914 43010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945905 4.83764 11.0 0.0020141602 416.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43010 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576914 CCMSLIB00013639037 44535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945881 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44535 1 Naringenin ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 273.075 272.25 1 67604-48-2 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive WINE-DB-ORBITRAP 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639037 CCMSLIB00010103137 21704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945874 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21704 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00005884101 81040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945855 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81040 1 L-ARGININE - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 175.119 0.0 1 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 1 Positive GNPS-LIBRARY 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884101 CCMSLIB00013576378 28195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945854 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28195 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576378 22961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94585 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22961 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016211529 75770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945834 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75770 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 31721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945834 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31721 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00006582261 39067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.945829 1.78742 17.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39067 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 39119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.945829 1.78742 17.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39119 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 39198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.945829 1.78742 17.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39198 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 39312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.945829 1.78742 17.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39312 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 64174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945829 1.78742 17.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64174 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 39079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.945829 1.78742 17.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39079 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 39261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.945829 1.78742 17.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39261 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 20822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945829 1.78742 17.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20822 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00016211529 46100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945819 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46100 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 6324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945819 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6324 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00006121702 43436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945763 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43436 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121702 CCMSLIB00016339614 86223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945762 0.0 8.0 0.0 257.259 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86223 1 Candidate Cadaverine-C10:0 (delta mass:154.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.259 257.259 0 CCCCCCCCCC(=O)NCCCCCN InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-9-12-15(18)17-14-11-8-10-13-16/h2-14,16H2,1H3,(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.259 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H32N2O YLZYMBSROQKDTE-UHFFFAOYSA-N YLZYMBSROQKDTE Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339614 CCMSLIB00016339614 86215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945762 0.0 8.0 0.0 257.259 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86215 1 Candidate Cadaverine-C10:0 (delta mass:154.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.259 257.259 0 CCCCCCCCCC(=O)NCCCCCN InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-9-12-15(18)17-14-11-8-10-13-16/h2-14,16H2,1H3,(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.259 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H32N2O YLZYMBSROQKDTE-UHFFFAOYSA-N YLZYMBSROQKDTE Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339614 CCMSLIB00016339614 48383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945762 0.0 8.0 0.0 257.259 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48383 1 Candidate Cadaverine-C10:0 (delta mass:154.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.259 257.259 0 CCCCCCCCCC(=O)NCCCCCN InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-9-12-15(18)17-14-11-8-10-13-16/h2-14,16H2,1H3,(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.259 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H32N2O YLZYMBSROQKDTE-UHFFFAOYSA-N YLZYMBSROQKDTE Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339614 CCMSLIB00016339614 48105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945762 0.0 8.0 0.0 257.259 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48105 1 Candidate Cadaverine-C10:0 (delta mass:154.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.259 257.259 0 CCCCCCCCCC(=O)NCCCCCN InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-9-12-15(18)17-14-11-8-10-13-16/h2-14,16H2,1H3,(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.259 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H32N2O YLZYMBSROQKDTE-UHFFFAOYSA-N YLZYMBSROQKDTE Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339614 CCMSLIB00013641510 30653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945718 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30653 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 29653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945718 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29653 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 28880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945718 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28880 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 29600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945718 0.0 12.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29600 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00012869686 63661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945716 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63661 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869686 CCMSLIB00010011391 80340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945666 0.0 8.0 0.0 322.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80340 1 His-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 322.213 321.205 1 O=C(NC(CC1=NC=CN1)C(O)=O)CCCCCCCCC=C InChI=1S/C17H27N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h2,11-12,14H,1,3-10,13H2,(H,18,19)(H,20,21)(H,22,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 322.213 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H27N3O3 FMMMTGFKWYRJRI-UHFFFAOYSA-N FMMMTGFKWYRJRI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011391 CCMSLIB00010011391 18967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945666 0.0 8.0 0.0 322.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18967 1 His-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 322.213 321.205 1 O=C(NC(CC1=NC=CN1)C(O)=O)CCCCCCCCC=C InChI=1S/C17H27N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h2,11-12,14H,1,3-10,13H2,(H,18,19)(H,20,21)(H,22,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 322.213 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H27N3O3 FMMMTGFKWYRJRI-UHFFFAOYSA-N FMMMTGFKWYRJRI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011391 CCMSLIB00012373759 53021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945651 0.0 9.0 0.0 271.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53021 1 3-phenyl-2-[(pyridin-3-yl)formamido]propanoic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 271.108 270.1 1 O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccc1 InChI=1S/C15H14N2O3/c18-14(12-7-4-8-16-10-12)17-13(15(19)20)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,17,18)(H,19,20)/t13-/m0/s1 KSZPRUJKMRILRZ-ZDUSSCGKSA-N 1 Positive MSNLIB-POSITIVE 271.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14N2O3 KSZPRUJKMRILRZ-ZDUSSCGKSA-N KSZPRUJKMRILRZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012373759 CCMSLIB00003136980 21760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945636 4.15659 8.0 0.0010070801 242.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21760 1 Spectral Match to Tetrabutylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 242.285 0.0 1 10549765 3 Positive GNPS-NIST14-MATCHES 242.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136980 CCMSLIB00016340264 500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945613 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_500 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 46 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945613 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 23878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945613 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23878 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00003137402 180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.94561 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_180 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00011435460 6348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945602 0.0 9.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6348 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00016211529 19770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945588 2.08038 9.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19770 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 32145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945588 2.08038 9.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32145 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016349660 8068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945565 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8068 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 49507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945565 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49507 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 49504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945565 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49504 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 49515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945565 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49515 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 8052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945565 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8052 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 8035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945565 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8035 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 8038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945565 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8038 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 49526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945565 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49526 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016211529 52816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945523 2.08038 9.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52816 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 59754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945523 2.08038 9.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59754 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016339328 77762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945521 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77762 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 19143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945521 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19143 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 18692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945521 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18692 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 77902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945521 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77902 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 77848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945521 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77848 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 19149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945521 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19149 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 77819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945521 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77819 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 19366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945521 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19366 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 19249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945521 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19249 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 77556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945521 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77556 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 19190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945521 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19190 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 77799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945521 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77799 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 77796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945521 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77796 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 19065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945521 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19065 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00006581995 23537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945515 1.81723 22.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23537 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00005464868 79011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94551 2.61621 16.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79011 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-NSYKHXCCSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464868 CCMSLIB00003138795 88109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88109 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88080 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88084 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88082 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88132 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88104 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88131 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88133 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88106 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88105 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88134 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88083 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88081 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88107 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88108 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003138795 88079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945485 0.0 6.0 0.0 758.569 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88079 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00011435460 79592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945456 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79592 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00005726579 68991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945442 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68991 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 6193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945442 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6193 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 6190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945442 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6190 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 6187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945442 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6187 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 69034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945442 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69034 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00006581995 32382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94544 1.81723 22.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32382 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00011435999 22845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945439 0.0 9.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22845 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00010104711 39362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94543 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39362 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00016339322 69053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945367 0.0 6.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69053 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016339693 67177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945362 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67177 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339693 CCMSLIB00016339693 67461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945362 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67461 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339693 CCMSLIB00016339693 4028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945362 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4028 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339693 CCMSLIB00016211983 36974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945362 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36974 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00016339693 4596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945362 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4596 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339693 CCMSLIB00005435551 84074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945357 0.0 14.0 0.0 359.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84074 1 lithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 359.294 376.298 1 434-13-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 359.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435551 CCMSLIB00012176430 63757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945357 5.32974 7.0 0.0009918213 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63757 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00013576378 20064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945324 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20064 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016339580 60905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945319 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60905 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 61194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945319 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61194 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 60981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945319 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60981 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 60978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945319 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60978 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 60911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945319 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60911 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 61230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945319 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61230 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 12630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945319 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12630 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 12976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945319 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12976 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 12747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945319 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12747 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00006680077 84228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945319 0.0 12.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84228 1 N-ACETYLNEURAMINATE ESI Orbitrap isolated MoNA MoNA:MoNA037098 M+H 310.113 0.0 1 C/C(=N/[C@@H]1[C@H](CC(C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)/O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 positive MONA 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680077 CCMSLIB00016339580 13068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945319 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13068 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 12743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945319 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12743 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 12619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945319 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12619 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 61132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945319 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61132 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 13118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945319 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13118 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00006121702 70848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945288 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70848 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121702 CCMSLIB00013576460 20553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945282 2.1266 12.0 0.0009765625 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20553 1 Advantame (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.214 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.214 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576460 CCMSLIB00003135837 41835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945271 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41835 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00016211529 45279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.94527 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45279 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 33437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94527 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33437 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00006582395 14538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945267 0.0 22.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14538 1 Pro-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1CCCC1C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO5/c1-17(6-11-26(33)30-14-4-5-24(30)27(34)35)21-9-10-22-20-8-7-18-15-19(31)12-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 BHWXBRBFQBOUAF-AHCXIMKTSA-N BHWXBRBFQBOUAF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582395 CCMSLIB00006582395 63858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.945267 0.0 22.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63858 1 Pro-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1CCCC1C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO5/c1-17(6-11-26(33)30-14-4-5-24(30)27(34)35)21-9-10-22-20-8-7-18-15-19(31)12-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 BHWXBRBFQBOUAF-AHCXIMKTSA-N BHWXBRBFQBOUAF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582395 CCMSLIB00016339730 30390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945246 0.0 9.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30390 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 46725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945246 0.0 9.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46725 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 46059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945246 0.0 9.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46059 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 30741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945246 0.0 9.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30741 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00013576378 75003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945245 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75003 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016340222 37194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945222 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37194 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 53161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945222 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53161 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00005726579 58220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945211 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58220 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 49265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945211 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49265 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 57733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945211 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57733 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 49195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945211 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49195 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 58350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945211 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58350 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00010103137 19221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945195 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19221 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 80494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945195 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80494 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00011434790 81501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945177 0.0 6.0 0.0 238.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81501 1 dopamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 238.144 237.136 1 CCCCC(NCCC1=CC(O)=C(O)C=C1)=O InChI=1S/C13H19NO3/c1-2-3-4-13(17)14-8-7-10-5-6-11(15)12(16)9-10/h5-6,9,15-16H,2-4,7-8H2,1H3,(H,14,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 238.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO3 UTQHHIQJRVUOGB-UHFFFAOYSA-N UTQHHIQJRVUOGB Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434790 CCMSLIB00013576346 5369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945163 3.22246 12.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5369 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00003137232 45954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945156 5.44717 6.0 0.0009918213 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45954 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1 60184 3 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00013576378 49081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945126 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49081 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00011435154 86078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945089 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86078 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 69228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945089 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69228 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00013576378 29508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945085 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29508 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016341390 38165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945057 0.0 6.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38165 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00011435708 6101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945057 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6101 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 6169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945057 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6169 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 68983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945057 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68983 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00016341390 27620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945057 0.0 6.0 0.0 483.431 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27620 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00005766805 1645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945055 0.0 7.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1645 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006118005 2129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945035 2.01293 18.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2129 1 Tauroursodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118005 CCMSLIB00010116046 23284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.945027 0.0 8.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23284 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116046 CCMSLIB00005723372 64519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945019 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64519 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945019 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64537 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945019 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64522 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945019 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64511 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945019 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64534 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945019 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64523 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.945019 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64521 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016339638 67664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945001 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67664 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 41791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945001 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41791 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 67882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945001 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67882 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 67691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.945001 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67691 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 42273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945001 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42273 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 41840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.945001 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41840 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00006582489 23719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944999 0.0 19.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23719 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006402264 67609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944983 0.0 12.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67609 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402264 CCMSLIB00011435154 19841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944978 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19841 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 31978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944978 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31978 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00010106165 81161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944978 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81161 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00006582316 60692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944972 3.79773 13.0 0.0020141602 530.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60692 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00016349660 41001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944957 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41001 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 40845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944957 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40845 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 40777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944957 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40777 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 44508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944957 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44508 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 44484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944957 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44484 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 44556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944957 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44556 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 44504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944957 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44504 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 40833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944957 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40833 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00003137247 62674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944956 21.16196 6.0 0.006011963 284.099 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62674 1 Spectral Match to Guanosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 284.093 283.092 1 118003 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 3 Positive GNPS-NIST14-MATCHES 284.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137247 CCMSLIB00010120984 84147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944952 0.0 11.0 0.0 279.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84147 1 """N--Benzoyl-L-arginine, 99% CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 279.145 0.0 1 N=C(N)NCCCC(N=C(O)c1ccccc1)C(=O)O """InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1""" 3 Positive BERKELEY-LAB 279.145 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18N4O3 RSYYQCDERUOEFI-UHFFFAOYSA-N RSYYQCDERUOEFI Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120984 CCMSLIB00010120984 84151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944952 0.0 11.0 0.0 279.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84151 1 """N--Benzoyl-L-arginine, 99% CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 279.145 0.0 1 N=C(N)NCCCC(N=C(O)c1ccccc1)C(=O)O """InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1""" 3 Positive BERKELEY-LAB 279.145 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18N4O3 RSYYQCDERUOEFI-UHFFFAOYSA-N RSYYQCDERUOEFI Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120984 CCMSLIB00010120984 84123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944952 0.0 11.0 0.0 279.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84123 1 """N--Benzoyl-L-arginine, 99% CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 279.145 0.0 1 N=C(N)NCCCC(N=C(O)c1ccccc1)C(=O)O """InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1""" 3 Positive BERKELEY-LAB 279.145 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18N4O3 RSYYQCDERUOEFI-UHFFFAOYSA-N RSYYQCDERUOEFI Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120984 CCMSLIB00010104711 76256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944917 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76256 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00016340222 30802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944909 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30802 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 9186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944909 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9186 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016339638 7489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944889 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7489 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 7448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944889 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7448 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 39938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944889 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39938 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 7827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944889 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7827 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 39310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944889 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39310 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 39373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944889 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39373 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00010104711 56642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944884 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56642 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00011435999 38951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944878 0.0 8.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38951 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00010010665 75624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944872 0.0 10.0 0.0 359.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75624 1 Trp-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 359.233 358.226 1 CCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 359.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010665 CCMSLIB00010010665 32685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944872 0.0 10.0 0.0 359.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32685 1 Trp-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 359.233 358.226 1 CCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 359.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010665 CCMSLIB00010113342 66132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944862 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66132 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00003138265 33317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944857 0.0 9.0 0.0 227.164 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33317 1 Spectral Match to 1,11-Undecanedicarboxylic acid from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H-H2O 227.164 0.0 1 505522 3 Positive GNPS-NIST14-MATCHES 227.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138265 CCMSLIB00013576344 4979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94485 3.22246 13.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4979 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576344 CCMSLIB00010113342 23870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944841 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23870 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 23901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944841 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23901 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00012176429 64999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944838 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64999 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016211529 20980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944807 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20980 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 61292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944807 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61292 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00006377894 2987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944805 3.22245 13.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2987 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377894 CCMSLIB00000578853 86362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944792 3.87076 9.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86362 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00003138714 3413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944785 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3413 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00011436150 44180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944776 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44180 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 3225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944776 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3225 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00010113342 84252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944776 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84252 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00013583465 85896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944775 2.73333 15.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85896 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00010118241 84505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944775 0.0 9.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84505 1 D-pantothenic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 220.118 0.0 1 CC(C)(CO)C(O)C(O)=NCCC(=O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" 3 Positive BERKELEY-LAB 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118241 CCMSLIB00005464462 83961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944759 0.0 9.0 0.0 332.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83961 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 332.095 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 332.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464462 CCMSLIB00005464462 83953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944759 0.0 9.0 0.0 332.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83953 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 332.095 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 332.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464462 CCMSLIB00010107673 165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944708 1.98665 16.0 0.0010375977 522.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_165 1 Sodium taurodeoxycholate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 522.286 0.0 1 CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)""" 3 Positive BERKELEY-LAB 522.286 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S AWDRATDZQPNJFN-UHFFFAOYSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107673 CCMSLIB00013576291 63743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944705 0.0 10.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63743 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582437 41879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944679 2.14107 16.0 0.0010070801 470.362 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41879 1 Ile/Leu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 470.363 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27?,29-,30-/m1/s1 2 Positive BILELIB19 470.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582437 CCMSLIB00006582244 72345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944659 0.0 21.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72345 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00006121706 87801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944648 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87801 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00012176443 84504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944637 1.59778 16.0 0.0009765625 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84504 1 Hesperidin LC-ESI Orbitrap Commercial Taicia Fill Julio Cesar M+H 611.198 610.19 1 520-26-3 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 3 Positive GNPS-LIBRARY 611.198 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176443 CCMSLIB00016211545 34962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944616 2.0618 7.0 0.0010070801 488.447 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34962 1 tyramine_tetracosanoic_acid [CCS=244.5403289794922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 488.448 487.44 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 488.448 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211545 CCMSLIB00016211545 40482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944616 2.0618 7.0 0.0010070801 488.447 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40482 1 tyramine_tetracosanoic_acid [CCS=244.5403289794922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 488.448 487.44 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 488.448 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211545 CCMSLIB00016339754 59527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944608 3.69948 7.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59527 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339754 CCMSLIB00016339754 52979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944608 3.69948 7.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52979 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339754 CCMSLIB00016339754 52673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944608 3.69948 7.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52673 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339754 CCMSLIB00016339754 58479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944608 3.69948 7.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58479 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339754 CCMSLIB00005723372 73764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944602 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73764 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 73781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944602 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73781 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 73769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944602 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73769 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 73767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944602 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73767 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 73785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944602 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73785 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 73756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944602 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73756 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 73771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944602 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73771 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013576378 11104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.94456 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11104 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010010636 12964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944559 3.56892 8.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12964 1 His-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-SILVER Silver C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010636 CCMSLIB00010010636 61124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944559 3.56892 8.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61124 1 His-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-SILVER Silver C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010636 CCMSLIB00011432742 6840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944538 3.74596 14.0 0.001953125 521.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6840 1 Lys-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432742 CCMSLIB00016340222 61749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944507 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61749 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 21227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944507 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21227 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016339621 30736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944497 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30736 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 45410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944497 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45410 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 46199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944497 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46199 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 30458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944497 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30458 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 46719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944497 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46719 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 45391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944497 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45391 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 30084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944497 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30084 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 30094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944497 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30094 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 45724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944497 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45724 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 30248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944497 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30248 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00013576378 79403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944495 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79403 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00006582165 19968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944489 0.0 19.0 0.0 540.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19968 1 Phe-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-23-19-29(36)27-18-22(35)13-15-33(27,3)26(23)14-16-32(24,25)2/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 QACHFJUEZNFUSH-WBSJDDGASA-N QACHFJUEZNFUSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582165 CCMSLIB00016340222 47201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944468 0.0 7.0 0.0 292.226 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47201 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 29557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944468 0.0 7.0 0.0 292.226 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29557 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00003139932 52918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944465 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52918 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 36475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944465 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36475 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00011434849 86130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86130 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 68775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68775 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 68971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68971 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 68932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68932 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69099 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 86000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86000 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69070 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69014 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69301 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69222 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 86117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86117 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85978 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85946 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85916 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 86074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86074 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85805 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69286 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944462 4.06088 13.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85894 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00016339647 68379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944457 0.0 9.0 0.0 266.138 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68379 1 Candidate Tyrosine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 266.138 266.138 0 CCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C14H19NO4/c1-2-3-4-13(17)15-12(14(18)19)9-10-5-7-11(16)8-6-10/h5-8,12,16H,2-4,9H2,1H3,(H,15,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 266.138 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO4 DJJPRDABNAFWNA-UHFFFAOYSA-N DJJPRDABNAFWNA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339647 CCMSLIB00006582245 72353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944435 0.0 18.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72353 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00016340981 51640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944418 0.0 10.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51640 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 79725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944418 0.0 10.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79725 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340222 41700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944391 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41700 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 68114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944391 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68114 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00013576378 192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944354 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_192 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576281 25834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944354 3.57617 7.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25834 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00010010642 68263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94434 0.0 12.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68263 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 29195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94434 0.0 12.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29195 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00016340547 55145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944332 2.80343 9.0 0.0010070801 359.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55145 1 Candidate Tryptophan-C10:0 (delta mass:154.1352) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 359.232 359.232 0 CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 359.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340547 CCMSLIB00016340547 25174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944332 2.80343 9.0 0.0010070801 359.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25174 1 Candidate Tryptophan-C10:0 (delta mass:154.1352) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 359.232 359.232 0 CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 359.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340547 CCMSLIB00010104711 37344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944326 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37344 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00006582489 23721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944323 1.98877 19.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23721 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00016338549 77751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944314 12.48541 6.0 0.0019989014 160.097 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77751 1 Candidate Valine-C2:0 (delta mass:42.013) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 160.099 160.099 0 CC(=O)NC(C(=O)O)C(C)C InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 160.099 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C7H13NO3 IHYJTAOFMMMOPX-UHFFFAOYSA-N IHYJTAOFMMMOPX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338549 CCMSLIB00016338549 19043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944314 12.48541 6.0 0.0019989014 160.097 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19043 1 Candidate Valine-C2:0 (delta mass:42.013) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 160.099 160.099 0 CC(=O)NC(C(=O)O)C(C)C InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 160.099 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C7H13NO3 IHYJTAOFMMMOPX-UHFFFAOYSA-N IHYJTAOFMMMOPX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338549 CCMSLIB00016339638 29712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94429 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29712 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 68545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94429 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68545 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 28887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94429 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28887 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 68134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94429 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68134 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 28958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94429 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28958 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 68089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94429 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68089 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016340222 46311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944284 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46311 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 6561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944284 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6561 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00013576297 62693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944267 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62693 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576297 CCMSLIB00010109927 58625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944246 5.41786 9.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58625 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109927 CCMSLIB00011435999 67010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.944223 0.0 8.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67010 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00016211529 52028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944222 0.0 9.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52028 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 73858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944222 0.0 9.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73858 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00011436150 30588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944221 2.31786 6.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30588 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 68915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944221 2.31786 6.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68915 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00010114140 11100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944194 3.71385 10.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11100 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00013576248 24982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944194 2.9179 8.0 0.0010070801 345.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24982 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 24981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944194 2.9179 8.0 0.0010070801 345.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24981 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00012176429 87400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944152 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87400 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00011435708 41548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944143 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41548 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 68038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944143 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68038 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 41453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.944143 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41453 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00013576281 47 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944089 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_47 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00012345748 11654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944065 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11654 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 11635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944065 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11635 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 11646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944065 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11646 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 11631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944065 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11631 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 11633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944065 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11633 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 11629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.944065 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11629 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00006118005 62120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.944047 3.96487 18.0 0.0019836426 500.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62120 1 Tauroursodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118005 CCMSLIB00012332140 58461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944043 0.0 8.0 0.0 279.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58461 1 santacruzamate A ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 279.17 278.163 1 CCOC(=O)NCCCC(=O)NCCc1ccccc1 InChI=1S/C15H22N2O3/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19) HTOYBIILVCHURC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 279.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H22N2O3 HTOYBIILVCHURC-UHFFFAOYSA-N HTOYBIILVCHURC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012332140 CCMSLIB00012332140 58455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.944043 0.0 8.0 0.0 279.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58455 1 santacruzamate A ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 279.17 278.163 1 CCOC(=O)NCCCC(=O)NCCc1ccccc1 InChI=1S/C15H22N2O3/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19) HTOYBIILVCHURC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 279.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H22N2O3 HTOYBIILVCHURC-UHFFFAOYSA-N HTOYBIILVCHURC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012332140 CCMSLIB00011436150 38198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94403 2.31786 6.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38198 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 46705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94403 2.31786 6.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46705 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00013639037 43752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943975 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43752 1 Naringenin ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 273.075 272.25 1 67604-48-2 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive WINE-DB-ORBITRAP 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639037 CCMSLIB00005788126 67470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943974 0.0 17.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67470 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00013576671 76071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943963 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76071 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00016340264 78013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943959 0.0 9.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78013 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 19561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943959 0.0 9.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19561 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 20190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943959 0.0 9.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20190 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00011435460 61307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943958 0.0 9.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61307 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 13230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943958 0.0 9.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13230 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00005788126 2219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943953 2.61622 16.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2219 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005766958 67663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94395 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67663 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013576644 66835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943944 0.0 6.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66835 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00005766958 17604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943924 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17604 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016341006 42 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943921 0.0 9.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 81835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943921 0.0 9.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81835 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00013940418 71123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943916 4.63275 6.0 0.0009918213 214.09 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71123 1 N-butylbenzenesulfonamide_CE15 ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 214.089 213.082 1 3622-84-2 CCCCNS(=O)(=O)C1=CC=CC=C1 """InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3""" 1 Positive WFSR-LIBRARY 214.089 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H15NO2S IPRJXAGUEGOFGG-UHFFFAOYSA-N IPRJXAGUEGOFGG Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940418 CCMSLIB00013940418 4049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943916 4.63275 6.0 0.0009918213 214.09 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4049 1 N-butylbenzenesulfonamide_CE15 ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 214.089 213.082 1 3622-84-2 CCCCNS(=O)(=O)C1=CC=CC=C1 """InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3""" 1 Positive WFSR-LIBRARY 214.089 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H15NO2S IPRJXAGUEGOFGG-UHFFFAOYSA-N IPRJXAGUEGOFGG Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940418 CCMSLIB00016211983 1590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9439 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1590 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00010107673 164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943889 0.0 18.0 0.0 522.286 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_164 1 Sodium taurodeoxycholate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 522.286 0.0 1 CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)""" 3 Positive BERKELEY-LAB 522.286 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S AWDRATDZQPNJFN-UHFFFAOYSA-N AWDRATDZQPNJFN Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107673 CCMSLIB00005766958 30993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943875 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30993 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010116398 37092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.94387 0.0 12.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37092 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00000578852 32225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943856 3.87076 8.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32225 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00005723372 48142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943811 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48142 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943811 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48163 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943811 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48134 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943811 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48149 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943811 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48145 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943811 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48147 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943811 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48160 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016340222 64511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943797 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64511 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 21036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943797 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21036 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00011435999 24271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943793 2.45787 9.0 0.0009765625 397.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24271 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00010125189 70427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943775 0.0 7.0 0.0 155.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70427 1 """3,4-DIHYDROXYBENZOIC ACID CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 155.034 0.0 1 O=C(O)c1ccc(O)c(O)c1 """InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)""" 3 Positive BERKELEY-LAB 155.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O4 YQUVCSBJEUQKSH-UHFFFAOYSA-N YQUVCSBJEUQKSH Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125189 CCMSLIB00013576589 56700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943765 3.29544 16.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56700 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576589 CCMSLIB00010010642 51632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943763 0.0 11.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51632 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 74782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943763 0.0 11.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74782 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00003135837 66394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943759 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66394 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00013576110 24943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943754 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24943 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 24948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943754 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24948 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00016340154 81983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943753 0.0 7.0 0.0 280.158 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81983 1 Candidate Taurine-C10:0 (delta mass:154.1356) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.158 280.158 0 CCCCCCCCCC(=O)NCCS(=O)(=O)O InChI=1S/C12H25NO4S/c1-2-3-4-5-6-7-8-9-12(14)13-10-11-18(15,16)17/h2-11H2,1H3,(H,13,14)(H,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.158 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H25NO4S PPQGKIDZESAVRG-UHFFFAOYSA-N PPQGKIDZESAVRG Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340154 CCMSLIB00012176429 23820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943747 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23820 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00011436150 72808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943713 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72808 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 10854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943713 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10854 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00013576378 65852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943703 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65852 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00000569745 41526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943702 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41526 1 MoNA:1053591 Kanaprim (TN) LC-ESI qTof Isolated MoNA MoNA M+H 260.176 259.168 1 CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569745 CCMSLIB00016340157 3645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943698 3.56975 9.0 0.0010070801 282.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3645 1 Candidate Methionine-C9:4 (delta mass:132.0568) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 282.115 282.115 0 C=CC=CC=CC=CC(=O)NC(CCSC)C(=O)O InChI=1S/C14H19NO3S/c1-3-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11-19-2/h3-9,12H,1,10-11H2,2H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 282.115 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3S BDNXVQRUWXZTTJ-UHFFFAOYSA-N BDNXVQRUWXZTTJ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340157 CCMSLIB00016340157 3619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943698 3.56975 9.0 0.0010070801 282.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3619 1 Candidate Methionine-C9:4 (delta mass:132.0568) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 282.115 282.115 0 C=CC=CC=CC=CC(=O)NC(CCSC)C(=O)O InChI=1S/C14H19NO3S/c1-3-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11-19-2/h3-9,12H,1,10-11H2,2H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 282.115 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3S BDNXVQRUWXZTTJ-UHFFFAOYSA-N BDNXVQRUWXZTTJ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340157 CCMSLIB00006678847 22679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943695 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22679 1 INDOLE-3-BUTYRIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038714 M+H 204.102 0.0 1 C1=CC2=C(C=C1)NC=C2CCCC(=O)O """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 positive MONA 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678847 CCMSLIB00016211548 26450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943669 1.90935 7.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26450 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00016211548 66416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943669 1.90935 7.0 0.0009765625 511.463 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66416 1 tryptamine_tetracosanoic_acid [CCS=248.63751220703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 511.464 510.456 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) 1 Positive GNPS-ION-MOBILITY-LIBRARY 511.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N LQPINJBBNVSTDE Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211548 CCMSLIB00006118001 82967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943667 3.96487 18.0 0.0019836426 500.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82967 1 Tauroursodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118001 CCMSLIB00016211524 84502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943649 6.16119 9.0 0.0029907227 485.41 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84502 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00016211524 2930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943649 6.16119 9.0 0.0029907227 485.41 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2930 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00000578852 77497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943643 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77497 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00016340222 27796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943602 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27796 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 39127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943602 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39127 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00005464535 34723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94359 2.72146 8.0 0.0010070801 370.051 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34723 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005723372 59123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943588 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59123 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 59106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943588 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59106 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 59109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943588 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59109 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 59097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943588 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59097 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 59128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943588 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59128 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 59113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943588 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59113 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 59111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943588 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59111 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00010104711 20472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943586 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20472 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00006582200 32778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943584 0.0 16.0 0.0 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32778 1 Gln-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582200 CCMSLIB00011435708 15186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943547 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15186 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00013576281 68264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943547 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68264 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00011435708 15171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943547 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15171 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 84097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943547 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84097 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00016340264 52776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943543 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52776 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 59547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943543 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59547 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 59464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943543 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59464 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00011432457 16400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943537 0.0 7.0 0.0 447.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16400 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 447.358 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 447.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432457 CCMSLIB00003139779 4835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943533 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4835 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003139779 67591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943533 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67591 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00016340222 78296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943509 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78296 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 20094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943509 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20094 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00005723372 82715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943495 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82715 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 82718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943495 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82718 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 82720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943495 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82720 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 82722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943495 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82722 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 82734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943495 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82734 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 82738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943495 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82738 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 82705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943495 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82705 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00003139932 44868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943464 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44868 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 55385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943464 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55385 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003137402 80971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943456 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80971 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016211983 34306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943435 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34306 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00013576281 87665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943428 3.57617 7.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87665 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00000567923 30084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943424 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30084 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00006679339 35299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943424 6.57896 7.0 0.0010070801 153.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35299 1 XYLITOL ESI Orbitrap isolated MoNA MoNA:MoNA037087 M+H 153.076 0.0 1 C([C@@H](C([C@@H](CO)O)O)O)O """InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?""" 3 positive MONA 153.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H12O5 HEBKCHPVOIAQTA-NGQZWQHPSA-N HEBKCHPVOIAQTA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679339 CCMSLIB00005464462 41909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943334 0.0 9.0 0.0 332.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41909 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 332.095 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 332.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464462 CCMSLIB00005464462 41921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943334 0.0 9.0 0.0 332.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41921 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 332.095 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 332.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464462 CCMSLIB00010124668 66136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943327 0.0 7.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66136 1 SINAPIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124668 CCMSLIB00011435154 81507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943258 3.05863 9.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81507 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 21438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943258 3.05863 9.0 0.0010070801 329.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21438 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00010104711 64020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943245 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64020 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00005885033 58617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943245 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58617 1 Phenylalanine - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 166.086 0.0 1 63-91-2 N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 1 Positive GNPS-LIBRARY 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885033 CCMSLIB00011435708 46202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943215 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46202 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 6053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943215 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6053 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 6131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943215 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6131 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00012176429 64786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943214 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64786 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016340222 38191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943208 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38191 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 46694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943208 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46694 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00013576190 36631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943206 0.0 7.0 0.0 442.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36631 1 Folic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 442.147 441.14 1 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 442.147 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H19N7O6 OVBPIULPVIDEAO-LBPRGKRZSA-N OVBPIULPVIDEAO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576190 CCMSLIB00013576591 20175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94318 1.55448 16.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20175 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013058995 39533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943165 36.94696 7.0 0.011016846 298.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39533 1 ibuprofen piconol ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 298.18 297.173 1 CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3 ACEWLPOYLGNNHV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 298.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H23NO2 ACEWLPOYLGNNHV-UHFFFAOYSA-N ACEWLPOYLGNNHV Lipids and lipid-like molecules Prenol lipids Monoterpenoids Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013058995 CCMSLIB00013058995 3298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.943165 36.94696 7.0 0.011016846 298.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_3298 1 ibuprofen piconol ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 298.18 297.173 1 CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3 ACEWLPOYLGNNHV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 298.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H23NO2 ACEWLPOYLGNNHV-UHFFFAOYSA-N ACEWLPOYLGNNHV Lipids and lipid-like molecules Prenol lipids Monoterpenoids Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013058995 CCMSLIB00013576281 72351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943134 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72351 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00012176429 50405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943132 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50405 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016339638 74476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943128 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74476 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 51936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943128 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51936 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 74549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943128 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74549 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 51499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943128 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51499 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 51452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943128 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51452 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 75317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943128 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75317 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00005766805 72833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943126 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72833 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016339638 19403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943111 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19403 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00003135123 28747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.943105 0.0 18.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28747 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00016212207 3713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943103 0.0 10.0 0.0 285.124 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3713 1 2-fluoro-6-methoxybenzoic-acid_Ornithine [CCS=172.86001586914062] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 285.124 284.116 1 COc1cccc(F)c1C(=O)N[C@@H](CCCN)C(=O)O InChI=1S/C13H17FN2O4/c1-20-10-6-2-4-8(14)11(10)12(17)16-9(13(18)19)5-3-7-15/h2,4,6,9H,3,5,7,15H2,1H3,(H,16,17)(H,18,19)/t9-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 285.124 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17FN2O4 WRBQVVSBCALKHP-VIFPVBQESA-N WRBQVVSBCALKHP Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212207 CCMSLIB00016212207 3557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943103 0.0 10.0 0.0 285.124 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3557 1 2-fluoro-6-methoxybenzoic-acid_Ornithine [CCS=172.86001586914062] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 285.124 284.116 1 COc1cccc(F)c1C(=O)N[C@@H](CCCN)C(=O)O InChI=1S/C13H17FN2O4/c1-20-10-6-2-4-8(14)11(10)12(17)16-9(13(18)19)5-3-7-15/h2,4,6,9H,3,5,7,15H2,1H3,(H,16,17)(H,18,19)/t9-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 285.124 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17FN2O4 WRBQVVSBCALKHP-VIFPVBQESA-N WRBQVVSBCALKHP Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212207 CCMSLIB00016212207 3569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943103 0.0 10.0 0.0 285.124 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3569 1 2-fluoro-6-methoxybenzoic-acid_Ornithine [CCS=172.86001586914062] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 285.124 284.116 1 COc1cccc(F)c1C(=O)N[C@@H](CCCN)C(=O)O InChI=1S/C13H17FN2O4/c1-20-10-6-2-4-8(14)11(10)12(17)16-9(13(18)19)5-3-7-15/h2,4,6,9H,3,5,7,15H2,1H3,(H,16,17)(H,18,19)/t9-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 285.124 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17FN2O4 WRBQVVSBCALKHP-VIFPVBQESA-N WRBQVVSBCALKHP Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212207 CCMSLIB00016343993 3300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943098 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3300 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 3294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943098 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3294 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 1309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943098 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1309 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016339322 454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943098 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_454 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016343993 1295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943098 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1295 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016339322 24127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.943098 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24127 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00005788126 5980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943083 0.0 16.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5980 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00011435708 39043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943044 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39043 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 38944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943044 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38944 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 7984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.943044 0.0 9.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7984 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00016211529 86175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.943039 2.08038 9.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86175 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 48234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.943039 2.08038 9.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48234 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 55300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942995 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55300 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 24206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942995 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24206 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00003137232 35454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942959 5.44717 6.0 0.0009918213 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35454 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1 60184 3 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00016339693 2908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942921 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2908 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339693 CCMSLIB00016339693 3164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942921 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3164 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339693 CCMSLIB00016339693 43318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942921 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43318 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339693 CCMSLIB00016339693 44062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942921 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44062 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339693 CCMSLIB00011432457 32430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942913 2.25117 9.0 0.0010070801 447.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32430 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 447.358 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 447.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432457 CCMSLIB00010104711 71364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942907 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71364 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00016341151 17844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942905 2.28506 8.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17844 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 80811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942905 2.28506 8.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80811 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00006582520 43574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942898 1.86497 19.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43574 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582484 32777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942884 1.87311 15.0 0.0009765625 521.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32777 1 Gln-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582484 CCMSLIB00016340168 2362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942858 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2362 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 84344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942858 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84344 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 84346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942858 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84346 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 2353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942858 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2353 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 2300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942858 0.0 7.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2300 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00012345748 27361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942849 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27361 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 27390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942849 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27390 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 27384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942849 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27384 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 27364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942849 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27364 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 27366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942849 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27366 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 27359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942849 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27359 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00013640869 19392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942846 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19392 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 18906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942846 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18906 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 18740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942846 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18740 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 18831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942846 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18831 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 18824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942846 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18824 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 19241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942846 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19241 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 19109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942846 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19109 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 19170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942846 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19170 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 19156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942846 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19156 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013576436 5486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942842 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5486 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00013576436 5492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942842 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5492 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00010104711 32197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94284 3.2889 7.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32197 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00005435823 62717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942837 1.65171 22.0 0.0010375977 628.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62717 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 62725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942837 1.65171 22.0 0.0010375977 628.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62725 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 62732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942837 1.65171 22.0 0.0010375977 628.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62732 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 62735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942837 1.65171 22.0 0.0010375977 628.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62735 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 62727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942837 1.65171 22.0 0.0010375977 628.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62727 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 62722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942837 1.65171 22.0 0.0010375977 628.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62722 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005464443 24288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942833 0.0 13.0 0.0 308.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24288 1 GLUTATHIONE REDUCED ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 308.091 307.084 1 70-18-8 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O """InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1""" 1 Positive GNPS-MSMLS 308.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N3O6S RWSXRVCMGQZWBV-WDSKDSINSA-N RWSXRVCMGQZWBV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464443 CCMSLIB00011432509 828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94283 1.64543 24.0 0.0009765625 593.501 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_828 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00013641510 1053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942827 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1053 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942827 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_487 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942827 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_534 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 1023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942827 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1023 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00011432509 17425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942826 0.0 26.0 0.0 593.5 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17425 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00016211983 23739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942823 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23739 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00013015818 14095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942803 0.0 11.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14095 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00013576589 46240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942776 1.59779 19.0 0.0009765625 611.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46240 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576589 CCMSLIB00005726579 10529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942773 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10529 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 10527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942773 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10527 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 10526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942773 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10526 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 73057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942773 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73057 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 73074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942773 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73074 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00010122464 12482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942772 0.0 12.0 0.0 613.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12482 1 Untitled CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 613.239 0.0 1 COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C """InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)""" 3 Positive BERKELEY-LAB 613.239 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H36N2O11 YJQPYGGHQPGBLI-UHFFFAOYSA-N YJQPYGGHQPGBLI Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122464 CCMSLIB00012375987 52592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942764 0.0 11.0 0.0 286.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52592 1 5959-79-5 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 286.082 285.075 1 O=C(O)C(Cc1cnc[nH]1)N1C(=O)c2ccccc2C1=O InChI=1S/C14H11N3O4/c18-12-9-3-1-2-4-10(9)13(19)17(12)11(14(20)21)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,20,21) CTUUVOUXZNQMSU-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 286.082 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H11N3O4 CTUUVOUXZNQMSU-UHFFFAOYSA-N CTUUVOUXZNQMSU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012375987 CCMSLIB00010122507 24957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942724 0.0 6.0 0.0 190.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24957 1 2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 190.05 0.0 1 O=C(O)c1cc(O)nc2ccccc12 """InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)""" 3 Positive BERKELEY-LAB 190.05 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H7NO3 MFSHNFBQNVGXJX-UHFFFAOYSA-N MFSHNFBQNVGXJX Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Anthranilic acid alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122507 CCMSLIB00010122507 19657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942724 0.0 6.0 0.0 190.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19657 1 2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 190.05 0.0 1 O=C(O)c1cc(O)nc2ccccc12 """InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)""" 3 Positive BERKELEY-LAB 190.05 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H7NO3 MFSHNFBQNVGXJX-UHFFFAOYSA-N MFSHNFBQNVGXJX Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Anthranilic acid alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122507 CCMSLIB00006582161 26632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942712 1.92871 18.0 0.0009765625 506.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26632 1 Met-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582161 CCMSLIB00003137402 57430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942695 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57430 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012176429 36835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942671 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36835 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00005463721 9133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.94267 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_9133 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005766958 30086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942656 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30086 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016211983 49610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942656 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49610 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00016211542 6239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942617 1.85145 7.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6239 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00016211542 69061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942617 1.85145 7.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69061 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00006582779 31479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942567 1.86945 18.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31479 1 Ile/Leu-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-WIGMELMQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582779 CCMSLIB00006582779 31493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942567 1.86945 18.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31493 1 Ile/Leu-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-WIGMELMQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582779 CCMSLIB00016339638 79509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94256 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79509 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 50799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94256 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50799 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 50865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94256 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50865 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 51442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94256 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51442 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 79167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94256 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79167 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 79121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94256 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79121 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016340222 69045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942529 3.34181 6.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69045 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00006582209 82187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942507 1.70621 18.0 0.0009765625 572.357 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82187 1 LDOPA-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C(O)=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,21-,22-,23+,24+,25?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 GBDRWAMVZYSZPP-ZZKXGLKPSA-N GBDRWAMVZYSZPP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582209 CCMSLIB00006582209 82184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942507 1.70621 18.0 0.0009765625 572.357 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82184 1 LDOPA-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C(O)=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,21-,22-,23+,24+,25?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 GBDRWAMVZYSZPP-ZZKXGLKPSA-N GBDRWAMVZYSZPP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582209 CCMSLIB00016211983 83948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942488 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83948 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00005766958 13054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942487 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13054 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016343993 48627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942467 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48627 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016340222 49271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942458 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49271 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 58374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942458 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58374 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00010117503 1749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942447 3.61024 7.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1749 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00005736064 74652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942438 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74652 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00005788126 71907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942431 2.61622 16.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71907 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00003138714 11045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942428 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11045 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00016211529 22790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942413 2.08038 9.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22790 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 42550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942413 2.08038 9.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42550 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00010013039 21635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942407 0.0 10.0 0.0 218.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21635 1 hexanoylhomoserine LC-ESI Orbitrap Lysate ALICE RODRIGUES RODRIGUES M+H 218.139 217.131 1 O=C(O)C(NC(CCCCC)=O)CCO InChI=1S/C10H19NO4/c1-2-3-4-5-9(13)11-8(6-7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) 3 Positive GNPS-LIBRARY 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H19NO4 BJLILZXVIKTHKQ-UHFFFAOYSA-N BJLILZXVIKTHKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013039 CCMSLIB00013576189 20173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942404 0.0 7.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20173 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00013576753 39359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942403 0.0 10.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39359 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576753 CCMSLIB00016338574 78024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942397 0.0 6.0 0.0 173.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78024 1 Candidate N-acetylputrescine-C2:0 (delta mass:42.0104) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.128 173.128 0 CC(=O)NCCCCNC(C)=O InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H16N2O2 KFBMJMUYUQWEOA-UHFFFAOYSA-N KFBMJMUYUQWEOA Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338574 CCMSLIB00016338574 78348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942397 0.0 6.0 0.0 173.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78348 1 Candidate N-acetylputrescine-C2:0 (delta mass:42.0104) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.128 173.128 0 CC(=O)NCCCCNC(C)=O InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H16N2O2 KFBMJMUYUQWEOA-UHFFFAOYSA-N KFBMJMUYUQWEOA Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338574 CCMSLIB00016338574 20193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942397 0.0 6.0 0.0 173.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20193 1 Candidate N-acetylputrescine-C2:0 (delta mass:42.0104) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.128 173.128 0 CC(=O)NCCCCNC(C)=O InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H16N2O2 KFBMJMUYUQWEOA-UHFFFAOYSA-N KFBMJMUYUQWEOA Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338574 CCMSLIB00016338574 19579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942397 0.0 6.0 0.0 173.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19579 1 Candidate N-acetylputrescine-C2:0 (delta mass:42.0104) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.128 173.128 0 CC(=O)NCCCCNC(C)=O InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H16N2O2 KFBMJMUYUQWEOA-UHFFFAOYSA-N KFBMJMUYUQWEOA Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338574 CCMSLIB00003137232 68736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942378 5.44717 6.0 0.0009918213 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68736 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1 60184 3 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00013641510 75703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942355 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75703 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 75746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942355 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75746 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 75006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942355 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75006 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00012372606 58786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942353 0.0 6.0 0.0 300.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58786 1 2-(4-Methoxy-benzoylamino)-3-phenyl-propionic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 300.123 299.116 1 COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 InChI=1S/C17H17NO4/c1-22-14-9-7-13(8-10-14)16(19)18-15(17(20)21)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21) BHFKERBWGWXNFK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 300.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H17NO4 BHFKERBWGWXNFK-UHFFFAOYSA-N BHFKERBWGWXNFK Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012372606 CCMSLIB00012372606 58739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942353 0.0 6.0 0.0 300.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58739 1 2-(4-Methoxy-benzoylamino)-3-phenyl-propionic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 300.123 299.116 1 COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 InChI=1S/C17H17NO4/c1-22-14-9-7-13(8-10-14)16(19)18-15(17(20)21)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21) BHFKERBWGWXNFK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 300.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H17NO4 BHFKERBWGWXNFK-UHFFFAOYSA-N BHFKERBWGWXNFK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012372606 CCMSLIB00012372606 58724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942353 0.0 6.0 0.0 300.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58724 1 2-(4-Methoxy-benzoylamino)-3-phenyl-propionic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 300.123 299.116 1 COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 InChI=1S/C17H17NO4/c1-22-14-9-7-13(8-10-14)16(19)18-15(17(20)21)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21) BHFKERBWGWXNFK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 300.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H17NO4 BHFKERBWGWXNFK-UHFFFAOYSA-N BHFKERBWGWXNFK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012372606 CCMSLIB00012372606 58666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942353 0.0 6.0 0.0 300.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58666 1 2-(4-Methoxy-benzoylamino)-3-phenyl-propionic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 300.123 299.116 1 COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 InChI=1S/C17H17NO4/c1-22-14-9-7-13(8-10-14)16(19)18-15(17(20)21)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21) BHFKERBWGWXNFK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 300.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H17NO4 BHFKERBWGWXNFK-UHFFFAOYSA-N BHFKERBWGWXNFK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012372606 CCMSLIB00003135837 49183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94231 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49183 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003140113 64299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942302 5.44717 8.0 0.0009918213 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64299 1 Spectral Match to L-Tyrosine from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by rsilva M+H 182.08 181.074 1 60184 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140113 CCMSLIB00016340222 44173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942278 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44173 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00010105703 21901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942278 0.0 6.0 0.0 286.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21901 1 """(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)carboxamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 286.144 0.0 1 COc1ccc(C(O)=Nc2cc(C)ccc2C)cc1OC """InChI=1S/C17H19NO3/c1-11-5-6-12(2)14(9-11)18-17(19)13-7-8-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19)""" 3 Positive BERKELEY-LAB 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 SLTUGLOWPHFQPU-UHFFFAOYSA-N SLTUGLOWPHFQPU Benzenoids Benzene and substituted derivatives Anilides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010105703 CCMSLIB00010105703 21913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942278 0.0 6.0 0.0 286.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21913 1 """(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)carboxamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 286.144 0.0 1 COc1ccc(C(O)=Nc2cc(C)ccc2C)cc1OC """InChI=1S/C17H19NO3/c1-11-5-6-12(2)14(9-11)18-17(19)13-7-8-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19)""" 3 Positive BERKELEY-LAB 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 SLTUGLOWPHFQPU-UHFFFAOYSA-N SLTUGLOWPHFQPU Benzenoids Benzene and substituted derivatives Anilides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010105703 CCMSLIB00010105703 21918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.942278 0.0 6.0 0.0 286.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21918 1 """(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)carboxamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 286.144 0.0 1 COc1ccc(C(O)=Nc2cc(C)ccc2C)cc1OC """InChI=1S/C17H19NO3/c1-11-5-6-12(2)14(9-11)18-17(19)13-7-8-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19)""" 3 Positive BERKELEY-LAB 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 SLTUGLOWPHFQPU-UHFFFAOYSA-N SLTUGLOWPHFQPU Benzenoids Benzene and substituted derivatives Anilides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010105703 CCMSLIB00016340222 3222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942278 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3222 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00011432680 6802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942263 3.79773 8.0 0.0020141602 530.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6802 1 His-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-27(36)33-25(28(37)38)12-18-15-31-16-32-18)21-5-6-22-20-14-26(35)24-13-19(34)8-10-30(24,3)23(20)9-11-29(21,22)2/h15-17,19-26,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,19-,20+,21-,22+,23+,24+,25+,26+,29-,30-/m1/s1 1 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O5 VKRZBZQDFSGOTH-RLOHSRHQSA-N VKRZBZQDFSGOTH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432680 CCMSLIB00016211529 68822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942259 0.0 9.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68822 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 85833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942259 0.0 9.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85833 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00013576378 73331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942237 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73331 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00003135837 72406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942233 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72406 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00016211983 54349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942227 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54349 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00006582520 61534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942216 1.86497 19.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61534 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00012176429 71716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942214 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71716 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00003139932 83447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942211 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83447 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 15319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942211 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15319 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00005766958 85739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942188 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85739 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00012176430 36357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942148 5.32974 7.0 0.0009918213 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36357 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00005766958 33125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942145 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33125 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 32935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942145 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32935 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 33225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942145 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33225 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 33069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942145 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33069 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 33177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942145 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33177 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 33025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942145 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33025 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 33130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942145 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33130 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 33185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942145 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33185 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 33139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942145 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33139 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013641510 4990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942136 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4990 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 5710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942136 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5710 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 5751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942136 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5751 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00006437754 40525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942132 3.41175 13.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40525 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00016340222 76326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942063 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76326 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00013576378 42849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.942059 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42849 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016211529 13232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.942022 0.0 8.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13232 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 61308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.942022 0.0 8.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61308 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00010104711 51028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.942011 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51028 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00003140225 28762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.942005 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28762 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 28506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.942005 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28506 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 28810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.942005 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28810 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 28596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.942005 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28596 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 27237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.942005 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_27237 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 27242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.942005 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_27242 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 27562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.942005 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_27562 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 28653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.942005 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28653 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 27610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.942005 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_27610 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 28281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.942005 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28281 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 27383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.942005 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_27383 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 27499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.942005 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_27499 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 28597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.942005 2.52243 12.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28597 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00005766958 3264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941979 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3264 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010010642 80114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941946 0.0 11.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80114 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 18551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941946 0.0 11.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18551 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00016339638 19404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.941945 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19404 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00005464868 65821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.941934 2.61621 16.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65821 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-NSYKHXCCSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464868 CCMSLIB00010116047 64311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941925 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64311 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00006582244 38007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941885 2.09663 19.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38007 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00006582244 34892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941882 0.0 20.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34892 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00016340264 81408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941864 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81408 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 21560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941864 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21560 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 21268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941864 0.0 10.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21268 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00006117144 4426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941854 1.32962 11.0 0.0009765625 734.47 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4426 1 (-)-Erythromycin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 734.469 0.0 1 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 734.469 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H67NO13 ULGZDMOVFRHVEP-RWJQBGPGSA-N ULGZDMOVFRHVEP Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117144 CCMSLIB00006117144 36469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.941854 1.32962 11.0 0.0009765625 734.47 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36469 1 (-)-Erythromycin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 734.469 0.0 1 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 734.469 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H67NO13 ULGZDMOVFRHVEP-RWJQBGPGSA-N ULGZDMOVFRHVEP Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117144 CCMSLIB00006412150 77148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941852 14.63968 6.0 0.0039978027 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77148 1 5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 273.08 272.068 1 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive BMDMS-NP 273.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006412150 CCMSLIB00005766958 10394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.941803 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10394 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010125189 20166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941802 0.0 6.0 0.0 155.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20166 1 """3,4-DIHYDROXYBENZOIC ACID CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 155.034 0.0 1 O=C(O)c1ccc(O)c(O)c1 """InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)""" 3 Positive BERKELEY-LAB 155.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O4 YQUVCSBJEUQKSH-UHFFFAOYSA-N YQUVCSBJEUQKSH Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125189 CCMSLIB00005464535 63196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.941802 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63196 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00010125189 20167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941802 0.0 6.0 0.0 155.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20167 1 """3,4-DIHYDROXYBENZOIC ACID CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 155.034 0.0 1 O=C(O)c1ccc(O)c(O)c1 """InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)""" 3 Positive BERKELEY-LAB 155.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O4 YQUVCSBJEUQKSH-UHFFFAOYSA-N YQUVCSBJEUQKSH Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125189 CCMSLIB00016211983 48340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941785 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48340 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00011435999 17524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941778 0.0 8.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17524 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00016340998 17753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941775 0.0 8.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17753 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 17660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941775 0.0 8.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17660 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 17867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941775 0.0 8.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17867 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00013576378 55727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.941764 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55727 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010104711 37991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.941755 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37991 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00011435154 88317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941746 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88317 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 81532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941746 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81532 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00012176429 60463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941731 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60463 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00003135837 84290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94171 9.74138 8.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84290 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00006582263 23509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941692 1.86945 24.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23509 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 23522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941692 1.86945 24.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23522 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00010120445 65634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941677 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65634 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00006582258 39827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.941602 1.92741 20.0 0.0010375977 538.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39827 1 Glu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-24(34)30-21(27(37)38)7-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(31)12-16(28)13-22(26)32/h15-23,26,31-33H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 CBUKBSJQVLLDJT-OWWNDVJESA-N CBUKBSJQVLLDJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582258 CCMSLIB00013576248 70551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941578 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70551 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 70553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941578 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70553 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00010104712 39187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941574 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39187 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104712 CCMSLIB00010120445 79378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941571 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79378 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00005766958 27394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941531 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27394 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00012728761 87125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941521 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87125 1 Bis(2-ethylhexyl) phthalate ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 391.284 390.277 1 117-81-7 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC BJQHLKABXJIVAM-UHFFFAOYSA-N 1 Positive ECRFS_DB 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728761 CCMSLIB00016211529 41396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.941496 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41396 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 67954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941496 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67954 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00013576346 70796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.941492 0.0 12.0 0.0 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70796 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00016339322 74377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.941488 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74377 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016339322 52335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.941488 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52335 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00012345748 21097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94146 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21097 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94146 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21100 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94146 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21103 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94146 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21106 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94146 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21114 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94146 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21119 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00005766805 22244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.941454 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22244 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00010010642 45695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.941414 0.0 10.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45695 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 30231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941414 0.0 10.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30231 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00013641510 45917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941379 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45917 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 45946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941379 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45946 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 45455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941379 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45455 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 46768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941379 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46768 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00016211529 83513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94134 0.0 9.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83513 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 15878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94134 0.0 9.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15878 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016339701 69003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941284 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69003 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 6994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941284 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6994 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 68892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941284 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68892 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 6166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941284 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6166 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00012176429 41358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941227 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41358 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00000578853 57219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.941177 3.87076 7.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57219 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00000578853 86939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941177 3.87076 7.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86939 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00016211983 52587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941158 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52587 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00006437754 61918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941133 0.0 13.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61918 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00003135514 35288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.941127 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35288 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00012938793 26596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.941102 0.0 6.0 0.0 172.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26596 1 gabapentin ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 172.133 171.126 1 NCC1(CC(=O)O)CCCCC1 InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) UGJMXCAKCUNAIE-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 172.133 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 UGJMXCAKCUNAIE-UHFFFAOYSA-N UGJMXCAKCUNAIE Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012938793 CCMSLIB00006437754 80449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9411 3.41175 13.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80449 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00005726579 76209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941097 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76209 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 76108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941097 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76108 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 76107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941097 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76107 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 76315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941097 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76315 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 75481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941097 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75481 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00006582427 80930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.941091 0.0 17.0 0.0 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80930 1 Gln-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-26(35)31-23(27(36)37)7-8-25(30)34)19-5-6-20-18-15-24(33)22-14-17(32)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 RREHMGJXGBNQTM-HUXYLRTPSA-N RREHMGJXGBNQTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582427 CCMSLIB00013641510 32749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94107 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32749 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 32177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94107 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32177 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 32225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94107 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32225 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 32720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94107 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32720 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013583465 12329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941063 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12329 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00000479701 49108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941048 45.9578 7.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49108 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00013576378 83518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94103 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83518 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00003135625 12337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.941024 0.0 9.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12337 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005766958 3023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.941009 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3023 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016340222 80906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.941001 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80906 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 17994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.941001 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17994 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00006582245 10713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940996 2.1123 17.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10713 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00016340318 86470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940971 3.16487 7.0 0.0010070801 318.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86470 1 Candidate Phenylalanine-C10:1 (delta mass:152.1199) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 318.206 318.206 0 CCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C19H27NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-14,17H,2-7,15H2,1H3,(H,20,21)(H,22,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 318.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H27NO3 ZJIZSRTYCWHXRN-UHFFFAOYSA-N ZJIZSRTYCWHXRN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340318 CCMSLIB00013641457 59047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940966 4.07487 6.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59047 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 70981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940966 4.07487 6.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70981 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 70916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940966 4.07487 6.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70916 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00013641457 59007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940966 4.07487 6.0 0.0010070801 247.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59007 1 3-hydroxybutyroyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.144 246.137 1 CC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18)""" """InChI=1S/C14H18N2O2/c1-10(17)8-14(18)15-7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H,15,18) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O2 OMPJEZJVKVMFNG-UHFFFAOYSA-N OMPJEZJVKVMFNG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641457 CCMSLIB00016211529 46370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940936 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46370 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 30553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940936 2.08038 10.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30553 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00013576740 69247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940903 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69247 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00000479747 42061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9409 49.44086 6.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42061 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00005766958 68629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94089 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68629 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016339730 46249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940875 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46249 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 6119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940875 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6119 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 45949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940875 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45949 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 5712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940875 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5712 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00013576281 27172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940867 3.57617 7.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27172 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00016340157 21975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940863 3.56975 9.0 0.0010070801 282.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21975 1 Candidate Methionine-C9:4 (delta mass:132.0568) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 282.115 282.115 0 C=CC=CC=CC=CC(=O)NC(CCSC)C(=O)O InChI=1S/C14H19NO3S/c1-3-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11-19-2/h3-9,12H,1,10-11H2,2H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 282.115 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3S BDNXVQRUWXZTTJ-UHFFFAOYSA-N BDNXVQRUWXZTTJ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340157 CCMSLIB00016340157 21979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940863 3.56975 9.0 0.0010070801 282.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21979 1 Candidate Methionine-C9:4 (delta mass:132.0568) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 282.115 282.115 0 C=CC=CC=CC=CC(=O)NC(CCSC)C(=O)O InChI=1S/C14H19NO3S/c1-3-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11-19-2/h3-9,12H,1,10-11H2,2H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 282.115 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3S BDNXVQRUWXZTTJ-UHFFFAOYSA-N BDNXVQRUWXZTTJ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340157 CCMSLIB00000479747 44242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94086 49.44086 7.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44242 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00016339112 73888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940854 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73888 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 74017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940854 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74017 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 51760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940854 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51760 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 75001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940854 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75001 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 74701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940854 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74701 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 52122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940854 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52122 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 73966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940854 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73966 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 52088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940854 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52088 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 52042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940854 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52042 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 51581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940854 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51581 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00000579850 55837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940852 0.0 6.0 0.0 288.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55837 1 Lauryl diethanolamide LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 288.253 0.0 1 8123 CCCCCCCCCCCC(=O)N(CCO)CCO """InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3""" 1 Positive CASMI 288.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579850 CCMSLIB00000842020 72575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940852 0.0 6.0 0.0 288.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72575 1 MassbankEU:SM876702 Lauryl diethanolamide|N,N-bis(2-hydroxyethyl)dodecanamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 288.253 0.0 1 120-40-1 CCCCCCCCCCCC(=O)N(CCO)CCO 1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 3 Positive MASSBANKEU 288.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842020 CCMSLIB00006582209 20487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940832 0.0 16.0 0.0 572.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20487 1 LDOPA-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C(O)=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,21-,22-,23+,24+,25?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 GBDRWAMVZYSZPP-ZZKXGLKPSA-N GBDRWAMVZYSZPP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582209 CCMSLIB00006582209 20381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940832 0.0 16.0 0.0 572.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20381 1 LDOPA-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C(O)=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,21-,22-,23+,24+,25?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 GBDRWAMVZYSZPP-ZZKXGLKPSA-N GBDRWAMVZYSZPP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582209 CCMSLIB00013576125 54532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.94083 0.0 13.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54532 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00016340145 34165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940827 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34165 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 34596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940827 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34596 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 34370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940827 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34370 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 45178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940827 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45178 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 44942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940827 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44942 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 45051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940827 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45051 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00006123928 30649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940819 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30649 1 (�)-alpha-Bisabolol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123928 CCMSLIB00003135514 61318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940786 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61318 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00013576378 34324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940754 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34324 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016339621 45401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940748 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45401 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 33657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940748 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33657 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 33881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940748 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33881 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 34641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940748 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34641 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 44770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940748 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44770 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 45207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940748 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45207 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 44778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940748 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44778 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 33868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940748 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33868 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 44943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940748 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44943 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 34170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940748 3.9003 7.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34170 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00010104711 70546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940693 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70546 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00006581911 31462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940693 2.38596 14.0 0.0009765625 409.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31462 1 alpha-muricholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 409.295 408.288 1 C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1""" DKPMWHFRUGMUKF-GDYCBZMLSA-N 1 Positive GNPS-SCIEX-LIBRARY 409.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-GDYCBZMLSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581911 CCMSLIB00006680124 71901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940663 2.29067 18.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71901 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00013576388 61133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940618 2.41882 10.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61133 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00005463721 35561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940604 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35561 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00016211983 51139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940603 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51139 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00010113342 67677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940591 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67677 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00006123928 80450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940588 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80450 1 (�)-alpha-Bisabolol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123928 CCMSLIB00005766805 24536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940576 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24536 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016340262 20786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940571 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20786 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 63833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940571 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63833 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 64098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940571 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64098 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 20776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940571 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20776 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 64082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940571 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64082 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 20621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940571 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20621 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00013576378 61280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940558 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61280 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010010642 3737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940554 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3737 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 67020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940554 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67020 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00005723372 38066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940549 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38066 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 38052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940549 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38052 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 38041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940549 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38041 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 38050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940549 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38050 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 38054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940549 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38054 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 38063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940549 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38063 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 38053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940549 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38053 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00012376067 4018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940535 0.0 8.0 0.0 327.114 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4018 1 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 327.114 326.107 1 O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1 InChI=1S/C18H15FN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24) IQPJLNVWVQKWMI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 327.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H15FN2O3 IQPJLNVWVQKWMI-UHFFFAOYSA-N IQPJLNVWVQKWMI Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012376067 CCMSLIB00012376067 3573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940535 0.0 8.0 0.0 327.114 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3573 1 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 327.114 326.107 1 O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1 InChI=1S/C18H15FN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24) IQPJLNVWVQKWMI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 327.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H15FN2O3 IQPJLNVWVQKWMI-UHFFFAOYSA-N IQPJLNVWVQKWMI Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012376067 CCMSLIB00010104711 52869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940535 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52869 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00005766958 60632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940488 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60632 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013576378 13377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940482 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13377 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00012176429 76224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940472 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76224 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006680056 75213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940457 0.0 20.0 0.0 466.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75213 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680056 CCMSLIB00003136549 68772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940448 0.0 8.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68772 1 Spectral Match to Dimethyl sebacate from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 231.159 230.152 1 106796 COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N ALOUNLDAKADEEB Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136549 CCMSLIB00016339688 86081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94042 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86081 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 85681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.94042 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85681 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 68502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94042 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68502 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 69231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.94042 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69231 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00013940615 7218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940393 0.0 9.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7218 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00005723372 22171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940389 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22171 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 22189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940389 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22189 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 22160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940389 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22160 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 22168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940389 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22168 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 22185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940389 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22185 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 22175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940389 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22175 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 22173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940389 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22173 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00010011391 13012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940363 0.0 7.0 0.0 322.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13012 1 His-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 322.213 321.205 1 O=C(NC(CC1=NC=CN1)C(O)=O)CCCCCCCCC=C InChI=1S/C17H27N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h2,11-12,14H,1,3-10,13H2,(H,18,19)(H,20,21)(H,22,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 322.213 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H27N3O3 FMMMTGFKWYRJRI-UHFFFAOYSA-N FMMMTGFKWYRJRI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011391 CCMSLIB00010011391 61151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940363 0.0 7.0 0.0 322.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61151 1 His-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 322.213 321.205 1 O=C(NC(CC1=NC=CN1)C(O)=O)CCCCCCCCC=C InChI=1S/C17H27N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h2,11-12,14H,1,3-10,13H2,(H,18,19)(H,20,21)(H,22,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 322.213 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H27N3O3 FMMMTGFKWYRJRI-UHFFFAOYSA-N FMMMTGFKWYRJRI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011391 CCMSLIB00016212409 39898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940362 4.21953 8.0 0.0009918213 235.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39898 1 5-methyl-2-thiophenecarboxylic acid_2-amino-3-hydroxypyridine [CCS=151.5916748046875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 235.055 234.047 1 Cc1ccc(C(=O)Nc2ncccc2O)s1 InChI=1S/C11H10N2O2S/c1-7-4-5-9(16-7)11(15)13-10-8(14)3-2-6-12-10/h2-6,14H,1H3,(H,12,13,15) 1 Positive GNPS-ION-MOBILITY-LIBRARY 235.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H10N2O2S VRLHSPWLBLNAMM-UHFFFAOYSA-N VRLHSPWLBLNAMM Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212409 CCMSLIB00011436150 30805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940345 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30805 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 9194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940345 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9194 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00012369139 65237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940313 0.0 9.0 0.0 268.1 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65237 1 methyl-N-(4-methylbenzoyl)homocysteine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 268.1 267.093 1 CSCCC(NC(=O)c1ccc(C)cc1)C(=O)O InChI=1S/C13H17NO3S/c1-9-3-5-10(6-4-9)12(15)14-11(13(16)17)7-8-18-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) ROAVZYTYQIFLQA-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 268.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO3S ROAVZYTYQIFLQA-UHFFFAOYSA-N ROAVZYTYQIFLQA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012369139 CCMSLIB00012369139 65231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940313 0.0 9.0 0.0 268.1 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65231 1 methyl-N-(4-methylbenzoyl)homocysteine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 268.1 267.093 1 CSCCC(NC(=O)c1ccc(C)cc1)C(=O)O InChI=1S/C13H17NO3S/c1-9-3-5-10(6-4-9)12(15)14-11(13(16)17)7-8-18-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) ROAVZYTYQIFLQA-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 268.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO3S ROAVZYTYQIFLQA-UHFFFAOYSA-N ROAVZYTYQIFLQA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012369139 CCMSLIB00006582244 10710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940276 0.0 17.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10710 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00010144161 29849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940273 0.0 6.0 0.0 242.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29849 1 mefenamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 242.118 241.11 1 Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 """InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)""" HYYBABOKPJLUIN-UHFFFAOYSA-N 3 Positive MCE-DRUG 242.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010144161 CCMSLIB00005766805 27636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940261 3.33134 10.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27636 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00010122197 38042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940256 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38042 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00000578853 64064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940253 3.87076 7.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64064 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00011435460 4315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940212 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4315 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00016211545 87044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940212 2.0618 7.0 0.0010070801 488.447 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87044 1 tyramine_tetracosanoic_acid [CCS=244.5403289794922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 488.448 487.44 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 488.448 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211545 CCMSLIB00011435460 67308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940212 0.0 11.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67308 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00016211545 53786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940212 2.0618 7.0 0.0010070801 488.447 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53786 1 tyramine_tetracosanoic_acid [CCS=244.5403289794922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 488.448 487.44 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 488.448 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211545 CCMSLIB00003138714 66987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940202 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66987 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00011435650 56024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940181 0.0 6.0 0.0 454.425 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56024 1 Leu-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 454.425 453.418 1 CCCCCCCCCCCCCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C28H55NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)29-26(28(31)32)24-25(2)3/h25-26H,4-24H2,1-3H3,(H,29,30)(H,31,32) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 454.425 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H55NO3 UBENNUYJTVOWIV-UHFFFAOYSA-N UBENNUYJTVOWIV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435650 CCMSLIB00011435650 56009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940181 0.0 6.0 0.0 454.425 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56009 1 Leu-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 454.425 453.418 1 CCCCCCCCCCCCCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C28H55NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)29-26(28(31)32)24-25(2)3/h25-26H,4-24H2,1-3H3,(H,29,30)(H,31,32) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 454.425 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H55NO3 UBENNUYJTVOWIV-UHFFFAOYSA-N UBENNUYJTVOWIV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435650 CCMSLIB00011435650 56016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940181 0.0 6.0 0.0 454.425 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56016 1 Leu-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 454.425 453.418 1 CCCCCCCCCCCCCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C28H55NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)29-26(28(31)32)24-25(2)3/h25-26H,4-24H2,1-3H3,(H,29,30)(H,31,32) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 454.425 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H55NO3 UBENNUYJTVOWIV-UHFFFAOYSA-N UBENNUYJTVOWIV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435650 CCMSLIB00003139932 38949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940171 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38949 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 27481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940171 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27481 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00013576591 52464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940159 1.55448 22.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52464 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00003139133 79906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940137 2.29067 18.0 0.0009765625 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79906 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00012351596 5743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940115 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5743 1 O-acetylcarnitinium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M]+ 204.123 204.123 1 CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1 RDHQFKQIGNGIED-MRVPVSSYSA-O 1 Positive MSNLIB-POSITIVE 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold RDHQFKQIGNGIED-MRVPVSSYSA-O RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012351596 CCMSLIB00010102896 44474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.940085 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44474 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00006377676 38471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940085 3.22245 12.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38471 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377676 CCMSLIB00013576296 63622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.940074 0.0 10.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63622 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00016211983 86627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.940072 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86627 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00000479747 30961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.940052 49.44086 7.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30961 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00005766805 26371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.940035 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26371 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00003135514 49932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93999 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49932 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00016341386 1832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939966 0.0 11.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1832 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 58313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939966 0.0 11.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58313 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016211529 87156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939935 2.08038 8.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87156 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 6350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939935 2.08038 8.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6350 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00012870440 65889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939921 0.0 6.0 0.0 224.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65889 1 AKOS019735353 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 224.092 223.084 1 Cc1c(C(=O)NC2(C(=O)O)CCC2)cco1 InChI=1S/C11H13NO4/c1-7-8(3-6-16-7)9(13)12-11(10(14)15)4-2-5-11/h3,6H,2,4-5H2,1H3,(H,12,13)(H,14,15) HSEVMNOWHKEMIC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 224.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H13NO4 HSEVMNOWHKEMIC-UHFFFAOYSA-N HSEVMNOWHKEMIC mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870440 CCMSLIB00013576378 41937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939895 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41937 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016211983 1625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939892 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1625 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00012176429 86601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939873 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86601 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006452087 83726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93986 102.07508 6.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83726 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00005738816 80725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939857 0.0 6.0 0.0 245.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80725 1 Massbank:RP031401 Uridine|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione ESI qTof Isolated Massbank Massbank M+H 245.077 0.0 1 58-96-8 c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O 1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 3 Positive MASSBANK 245.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H12N2O6 DRTQHJPVMGBUCF-XVFCMESISA-N DRTQHJPVMGBUCF Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738816 CCMSLIB00003138714 29864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939848 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29864 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00006582205 55936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939829 1.98877 20.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55936 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00006582205 56080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939829 1.98877 20.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56080 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00006582205 56093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939829 1.98877 20.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56093 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00006582205 56678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939829 1.98877 20.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56678 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00006582205 56782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939829 1.98877 20.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56782 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00006582205 56790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939829 1.98877 20.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56790 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00005435823 53845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93981 0.0 23.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53845 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 53800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93981 0.0 23.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53800 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 53810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93981 0.0 23.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53810 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 53809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93981 0.0 23.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53809 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 53846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93981 0.0 23.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53846 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 53824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93981 0.0 23.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53824 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 53801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93981 0.0 23.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53801 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 53823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93981 0.0 23.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53823 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00006377696 50990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939804 0.0 12.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50990 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377696 CCMSLIB00006582245 34896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939801 0.0 15.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34896 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00016340222 83668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93978 0.0 7.0 0.0 292.226 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83668 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 16136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93978 0.0 7.0 0.0 292.226 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16136 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00003135514 38789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939762 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38789 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00016340547 53409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939759 2.80343 8.0 0.0010070801 359.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53409 1 Candidate Tryptophan-C10:0 (delta mass:154.1352) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 359.232 359.232 0 CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 359.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340547 CCMSLIB00016340547 86833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939759 2.80343 8.0 0.0010070801 359.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86833 1 Candidate Tryptophan-C10:0 (delta mass:154.1352) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 359.232 359.232 0 CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 359.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340547 CCMSLIB00016340264 31657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939713 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31657 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 75735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939713 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75735 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 32189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939713 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32189 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00010116398 69050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939704 2.41882 11.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69050 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00012176430 81068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939702 5.32974 7.0 0.0009918213 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81068 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00012773183 5333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939653 0.0 8.0 0.0 270.089 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5333 1 Z1888353643 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 270.089 269.082 1 CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 InChI=1S/C13H16ClNO3/c1-4-11(13(17)18)15(3)12(16)9-6-5-8(2)7-10(9)14/h5-7,11H,4H2,1-3H3,(H,17,18) CEOQPJQKXZQQBB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 270.089 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16ClNO3 CEOQPJQKXZQQBB-UHFFFAOYSA-N CEOQPJQKXZQQBB Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012773183 CCMSLIB00010113342 55091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939626 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55091 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 55069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939626 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55069 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00005463721 64229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939601 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64229 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005464535 2281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939595 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2281 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582503 37087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939586 1.92017 18.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37087 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582503 CCMSLIB00010013039 19396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939582 0.0 10.0 0.0 218.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19396 1 hexanoylhomoserine LC-ESI Orbitrap Lysate ALICE RODRIGUES RODRIGUES M+H 218.139 217.131 1 O=C(O)C(NC(CCCCC)=O)CCO InChI=1S/C10H19NO4/c1-2-3-4-5-9(13)11-8(6-7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) 3 Positive GNPS-LIBRARY 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H19NO4 BJLILZXVIKTHKQ-UHFFFAOYSA-N BJLILZXVIKTHKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013039 CCMSLIB00011436150 82134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939569 2.31786 6.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82134 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 49077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939569 2.31786 6.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49077 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00010102960 78113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939514 4.43482 10.0 0.0010070801 227.084 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78113 1 biotin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 227.085 0.0 1 O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 """InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1""" 3 Positive BERKELEY-LAB 227.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102960 CCMSLIB00011434804 39744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939492 7.92721 7.0 0.0019989014 252.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39744 1 Leu-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 252.157 229.168 1 CCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 252.157 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO3 AGYKPEGQFMCGNK-UHFFFAOYSA-N AGYKPEGQFMCGNK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434804 CCMSLIB00011434804 39749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939492 7.92721 7.0 0.0019989014 252.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39749 1 Leu-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 252.157 229.168 1 CCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 252.157 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO3 AGYKPEGQFMCGNK-UHFFFAOYSA-N AGYKPEGQFMCGNK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434804 CCMSLIB00011434804 39765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939492 7.92721 7.0 0.0019989014 252.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39765 1 Leu-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 252.157 229.168 1 CCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 252.157 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO3 AGYKPEGQFMCGNK-UHFFFAOYSA-N AGYKPEGQFMCGNK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434804 CCMSLIB00013576589 70027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939465 1.69765 13.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70027 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576589 CCMSLIB00016339638 58690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939447 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58690 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016211983 33143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939444 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33143 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00010010642 758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939432 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_758 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 23646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939432 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23646 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00011435550 87433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939421 0.0 6.0 0.0 441.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87433 1 tryptamine-C19:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 441.384 440.377 1 CCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C29H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29(32)30-24-23-26-25-31-28-21-19-18-20-27(26)28/h18-21,25,31H,2-17,22-24H2,1H3,(H,30,32) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 441.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H48N2O SVHQQAYRBUGTAF-UHFFFAOYSA-N SVHQQAYRBUGTAF Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435550 CCMSLIB00003137444 19439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939417 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19439 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00016340981 80786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939412 2.52841 7.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80786 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 17800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939412 2.52841 7.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17800 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00013576378 21905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939409 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21905 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00003135514 1263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939407 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1263 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00013576281 79881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939406 3.57617 7.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79881 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00011435708 29425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939404 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29425 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 47136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939404 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47136 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 29347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939404 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29347 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00006452087 4787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939386 96.74586 6.0 0.018005371 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4787 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00003137402 61770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939367 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61770 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003138901 1313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939366 3.58739 8.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1313 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 272.221 0.0 1 97789 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138901 CCMSLIB00003138901 3302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939366 3.58739 8.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3302 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 272.221 0.0 1 97789 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138901 CCMSLIB00016211983 37617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939365 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37617 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00005464535 81217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939299 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81217 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00013641510 58516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939281 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58516 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 58477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939281 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58477 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 57888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939281 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_57888 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00005766958 7035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939272 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7035 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016340264 44242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939272 0.0 9.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44242 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 43776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939272 0.0 9.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43776 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 3009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939272 0.0 9.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3009 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00003135514 62678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939255 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62678 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00013576491 35695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939235 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35695 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00013641510 46057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939234 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46057 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 46101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939234 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46101 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 45389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939234 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45389 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 46995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939234 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46995 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013576346 8761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939225 3.22246 11.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8761 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00013576740 16574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939215 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16574 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00010104711 2037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939213 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2037 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00005464535 30070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939204 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30070 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005736064 80745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939195 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80745 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00006582033 27955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939195 1.86958 15.0 0.0009765625 522.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27955 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00005464535 36734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939188 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36734 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582036 41717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939177 3.79773 12.0 0.0020141602 530.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41717 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00013576126 44524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939163 0.0 8.0 0.0 481.194 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44524 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00016211983 48326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939163 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48326 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00013641458 67964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939142 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67964 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 41760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939142 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41760 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 41414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939142 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41414 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 67917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939142 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67917 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 41332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939142 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41332 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00016212380 70335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939128 0.0 6.0 0.0 297.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70335 1 4-(2-methoxyphenyl) benzoic acid_piperazine [CCS=178.2867431640625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 297.16 296.153 1 COc1ccccc1-c1ccc(C(=O)N2CCNCC2)cc1 InChI=1S/C18H20N2O2/c1-22-17-5-3-2-4-16(17)14-6-8-15(9-7-14)18(21)20-12-10-19-11-13-20/h2-9,19H,10-13H2,1H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 297.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H20N2O2 HHNSMEBGBBOGSW-UHFFFAOYSA-N HHNSMEBGBBOGSW Lysine alkaloids Quinolizidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212380 CCMSLIB00003137138 54389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.939115 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54389 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00016340145 39737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939113 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39737 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 7606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939113 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7606 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 7814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939113 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7814 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 7706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939113 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7706 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 39561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939113 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39561 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 39919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.939113 0.0 10.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39919 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00006114527 4277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939111 3.96487 18.0 0.0019836426 500.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4277 1 Taurodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114527 CCMSLIB00011434768 6444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.939081 0.0 6.0 0.0 245.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6444 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.165 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434768 CCMSLIB00011434768 87094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939081 0.0 6.0 0.0 245.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87094 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.165 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434768 CCMSLIB00003135837 55720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93908 9.74138 7.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55720 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003140100 49943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.939072 4.56759 8.0 0.0009918213 217.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49943 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00010102882 78889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939068 0.0 6.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78889 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 176.103 0.0 1 N=C(O)NCCC[C@H](N)C(=O)O """InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102882 CCMSLIB00006582753 84355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.939058 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84355 1 Trp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32-,34-,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-OCPXEBAWSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582753 CCMSLIB00010010642 6003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938999 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6003 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 86442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938999 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86442 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00013641510 27838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938987 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27838 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 27175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938987 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27175 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 27429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938987 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27429 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 27442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938987 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27442 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00016340262 6248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938946 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6248 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 6275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938946 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6275 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 86333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938946 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86333 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 86849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938946 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86849 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 86814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938946 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86814 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 5919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938946 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5919 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00006582256 23546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938925 3.63471 22.0 0.001953125 537.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23546 1 Gln-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 CNGHUSPOYWEVTQ-OWWNDVJESA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582256 CCMSLIB00010107223 29086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938913 0.0 7.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29086 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00003135514 32472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938886 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32472 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00016339580 51572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938842 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51572 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 51472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938842 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51472 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 51576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938842 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51576 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00010103137 15255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938842 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15255 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00016339580 51945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938842 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51945 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 51796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938842 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51796 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938842 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75230 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938842 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75334 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 51479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938842 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51479 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00010103137 84065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938842 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84065 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00016339580 74512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938842 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74512 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 51886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938842 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51886 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 74525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938842 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74525 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 74684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938842 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74684 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 74691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938842 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74691 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938842 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75065 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016340264 76040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938828 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76040 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 76007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938828 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76007 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 76067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938828 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76067 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00003138714 57135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938803 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57135 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00016341133 34702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938795 2.3789 7.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34702 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 34637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938795 2.3789 7.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34637 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016339638 58691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938791 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58691 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00010107961 62874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938773 2.15973 17.0 0.0010070801 466.298 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62874 1 Taurolithocholate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 466.299 0.0 1 CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C """InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1""" 3 Positive BERKELEY-LAB 466.299 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO5S QBYUNVOYXHFVKC-UHFFFAOYSA-N QBYUNVOYXHFVKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107961 CCMSLIB00011435460 30547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938763 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30547 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 46361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938763 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46361 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00010102896 42796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93873 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42796 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00003137402 43559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938725 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43559 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006582212 80924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938709 1.87298 18.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80924 1 Lys-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582212 CCMSLIB00003138547 40271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938666 40.86688 6.0 0.015991211 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40271 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo M+H 391.3 0.0 1 117840 3 Positive GNPS-NIST14-MATCHES 391.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138547 CCMSLIB00013576378 29996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938662 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29996 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00005765229 12908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938646 0.0 7.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12908 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00006116725 64430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938636 1.69775 12.0 0.0010375977 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64430 1 Rutin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 611.161 0.0 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 611.161 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116725 CCMSLIB00013576281 29993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938631 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29993 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00011435708 81812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93859 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81812 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 81932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93859 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81932 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 48957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93859 0.0 8.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48957 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00010011176 86079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938563 0.0 8.0 0.0 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86079 1 GABA-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 272.222 271.215 1 CCCCCCCCCCC(NCCCC(O)=O)=O InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.222 UPDATE-SINGLE-ANNOTATED-SILVER Silver C15H29NO3 SJRSXBYALUUTJG-UHFFFAOYSA-N SJRSXBYALUUTJG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011176 CCMSLIB00010011176 85679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938563 0.0 8.0 0.0 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85679 1 GABA-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 272.222 271.215 1 CCCCCCCCCCC(NCCCC(O)=O)=O InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.222 UPDATE-SINGLE-ANNOTATED-SILVER Silver C15H29NO3 SJRSXBYALUUTJG-UHFFFAOYSA-N SJRSXBYALUUTJG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011176 CCMSLIB00010011176 68500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938563 0.0 8.0 0.0 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68500 1 GABA-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 272.222 271.215 1 CCCCCCCCCCC(NCCCC(O)=O)=O InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.222 UPDATE-SINGLE-ANNOTATED-SILVER Silver C15H29NO3 SJRSXBYALUUTJG-UHFFFAOYSA-N SJRSXBYALUUTJG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011176 CCMSLIB00006437754 82509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938563 3.41175 13.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82509 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00010011176 69229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938563 0.0 8.0 0.0 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69229 1 GABA-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 272.222 271.215 1 CCCCCCCCCCC(NCCCC(O)=O)=O InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.222 UPDATE-SINGLE-ANNOTATED-SILVER Silver C15H29NO3 SJRSXBYALUUTJG-UHFFFAOYSA-N SJRSXBYALUUTJG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011176 CCMSLIB00010120206 56144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938556 0.0 16.0 0.0 817.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56144 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 817.582 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 817.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120206 CCMSLIB00010120206 56174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938556 0.0 16.0 0.0 817.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56174 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 817.582 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 817.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120206 CCMSLIB00010120206 56163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938556 0.0 16.0 0.0 817.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56163 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 817.582 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 817.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120206 CCMSLIB00010120206 56171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938556 0.0 16.0 0.0 817.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56171 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 817.582 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 817.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120206 CCMSLIB00010120206 56152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938556 0.0 16.0 0.0 817.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56152 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 817.582 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 817.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120206 CCMSLIB00010120206 56158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938556 0.0 16.0 0.0 817.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56158 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 817.582 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 817.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120206 CCMSLIB00010120206 56149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938556 0.0 16.0 0.0 817.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56149 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 817.582 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 817.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120206 CCMSLIB00010120206 56167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938556 0.0 16.0 0.0 817.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56167 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 817.582 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 817.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120206 CCMSLIB00010120206 56141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938556 0.0 16.0 0.0 817.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56141 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 817.582 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 817.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120206 CCMSLIB00010120206 56177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938556 0.0 16.0 0.0 817.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56177 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 817.582 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 817.582 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120206 CCMSLIB00010109855 48051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938532 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48051 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00005723372 4675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938524 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4675 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938524 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4679 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938524 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4665 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938524 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4682 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938524 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4685 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938524 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4697 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938524 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4703 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013940615 9732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93849 0.0 10.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_9732 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00003139278 67471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938474 5.31416 16.0 0.0019836426 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67471 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00003137232 50994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938468 5.44717 6.0 0.0009918213 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50994 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1 60184 3 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00006117982 21078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938467 2.72822 9.0 0.0010070801 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21078 1 Curcumin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 369.134 0.0 1 COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 369.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117982 CCMSLIB00000479747 48116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938456 43.91018 7.0 0.0079956055 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48116 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00016211529 10656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938453 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10656 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 72704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938453 0.0 10.0 0.0 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72704 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00010010642 75708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938416 0.0 10.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75708 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 75301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938416 0.0 10.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75301 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00013576378 63249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938407 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63249 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010010833 81978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938407 0.0 8.0 0.0 292.158 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81978 1 Tau-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 292.158 291.15 1 O=C(NCCS(=O)(O)=O)CCCCCCCCC=C InChI=1S/C13H25NO4S/c1-2-3-4-5-6-7-8-9-10-13(15)14-11-12-19(16,17)18/h2H,1,3-12H2,(H,14,15)(H,16,17,18) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 292.158 UPDATE-SINGLE-ANNOTATED-SILVER Silver C13H25NO4S SGMVVQSFRFYLAV-UHFFFAOYSA-N SGMVVQSFRFYLAV Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010833 CCMSLIB00016211524 81859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938393 6.16119 9.0 0.0029907227 485.41 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81859 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00016211524 88267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938393 6.16119 9.0 0.0029907227 485.41 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88267 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00005788126 2220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938376 2.61622 16.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2220 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00010010642 32457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938361 0.0 10.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32457 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 75509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938361 0.0 10.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75509 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00011432467 35843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938339 0.0 19.0 0.0 449.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35843 1 1,3-diaminopropane-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 449.374 448.366 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O3/c1-17(5-8-24(32)29-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,30-31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1 1 Positive BILELIB19 449.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O3 CKINLYUESGTGNK-KYNCMJSCSA-N CKINLYUESGTGNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432467 CCMSLIB00005764095 2712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93832 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2712 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00006123928 67610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938317 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67610 1 (�)-alpha-Bisabolol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123928 CCMSLIB00016212207 47361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938266 0.0 10.0 0.0 285.124 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47361 1 2-fluoro-6-methoxybenzoic-acid_Ornithine [CCS=172.86001586914062] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 285.124 284.116 1 COc1cccc(F)c1C(=O)N[C@@H](CCCN)C(=O)O InChI=1S/C13H17FN2O4/c1-20-10-6-2-4-8(14)11(10)12(17)16-9(13(18)19)5-3-7-15/h2,4,6,9H,3,5,7,15H2,1H3,(H,16,17)(H,18,19)/t9-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 285.124 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17FN2O4 WRBQVVSBCALKHP-VIFPVBQESA-N WRBQVVSBCALKHP Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212207 CCMSLIB00016212207 47359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938266 0.0 10.0 0.0 285.124 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47359 1 2-fluoro-6-methoxybenzoic-acid_Ornithine [CCS=172.86001586914062] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 285.124 284.116 1 COc1cccc(F)c1C(=O)N[C@@H](CCCN)C(=O)O InChI=1S/C13H17FN2O4/c1-20-10-6-2-4-8(14)11(10)12(17)16-9(13(18)19)5-3-7-15/h2,4,6,9H,3,5,7,15H2,1H3,(H,16,17)(H,18,19)/t9-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 285.124 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17FN2O4 WRBQVVSBCALKHP-VIFPVBQESA-N WRBQVVSBCALKHP Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212207 CCMSLIB00011435441 53786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938255 2.61372 8.0 0.0010070801 385.307 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53786 1 Gln-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 385.306 384.299 1 CCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O InChI=1S/C21H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h18H,2-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 385.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H40N2O4 KCXYSRAVPMMHKU-UHFFFAOYSA-N KCXYSRAVPMMHKU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435441 CCMSLIB00011435441 53795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938255 2.61372 8.0 0.0010070801 385.307 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53795 1 Gln-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 385.306 384.299 1 CCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O InChI=1S/C21H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h18H,2-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 385.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H40N2O4 KCXYSRAVPMMHKU-UHFFFAOYSA-N KCXYSRAVPMMHKU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435441 CCMSLIB00010011391 50326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938253 0.0 7.0 0.0 322.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50326 1 His-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 322.213 321.205 1 O=C(NC(CC1=NC=CN1)C(O)=O)CCCCCCCCC=C InChI=1S/C17H27N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h2,11-12,14H,1,3-10,13H2,(H,18,19)(H,20,21)(H,22,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 322.213 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H27N3O3 FMMMTGFKWYRJRI-UHFFFAOYSA-N FMMMTGFKWYRJRI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011391 CCMSLIB00010011391 80239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938253 0.0 7.0 0.0 322.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80239 1 His-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 322.213 321.205 1 O=C(NC(CC1=NC=CN1)C(O)=O)CCCCCCCCC=C InChI=1S/C17H27N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h2,11-12,14H,1,3-10,13H2,(H,18,19)(H,20,21)(H,22,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 322.213 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H27N3O3 FMMMTGFKWYRJRI-UHFFFAOYSA-N FMMMTGFKWYRJRI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011391 CCMSLIB00016339621 31980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938241 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31980 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 75688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938241 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75688 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 75386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938241 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75386 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 75521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938241 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75521 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 75916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938241 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75916 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 32241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938241 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32241 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 32803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938241 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32803 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 75397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938241 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75397 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 32473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938241 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32473 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 32226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938241 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32226 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00005464592 20269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938223 2.24642 22.0 0.0010070801 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20269 1 GLYCOCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 448.305 465.309 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 1 Positive GNPS-MSMLS 448.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464592 CCMSLIB00005464535 31976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938211 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31976 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00012345748 45770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938208 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45770 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 45766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938208 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45766 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 45753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938208 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45753 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 45755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938208 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45755 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 45759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938208 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45759 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 45757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938208 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45757 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00005723372 71088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938205 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71088 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938205 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71069 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938205 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71066 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938205 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71083 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938205 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71057 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938205 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71073 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938205 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71071 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00000567923 72671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938204 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72671 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00012773183 86273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938165 0.0 8.0 0.0 270.089 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86273 1 Z1888353643 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 270.089 269.082 1 CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 InChI=1S/C13H16ClNO3/c1-4-11(13(17)18)15(3)12(16)9-6-5-8(2)7-10(9)14/h5-7,11H,4H2,1-3H3,(H,17,18) CEOQPJQKXZQQBB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 270.089 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16ClNO3 CEOQPJQKXZQQBB-UHFFFAOYSA-N CEOQPJQKXZQQBB Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012773183 CCMSLIB00010113342 84251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93814 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84251 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00005723372 54351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938135 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54351 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938135 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54336 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938135 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54323 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938135 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54338 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938135 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54346 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938135 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54331 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938135 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54334 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00000221715 40276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938123 5.66367 6.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40276 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00016339580 18180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938118 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18180 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 19206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938118 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19206 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938118 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18198 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 79912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938118 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79912 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 19087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938118 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19087 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 79921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938118 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79921 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 80295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938118 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80295 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 80047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938118 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80047 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938118 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18876 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938118 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18429 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938118 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18437 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 80410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938118 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80410 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 80482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938118 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80482 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 80043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938118 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80043 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00010120209 67051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938117 0.0 19.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67051 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+NH4 426.321 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120209 CCMSLIB00010120209 44840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938117 0.0 19.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44840 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+NH4 426.321 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120209 CCMSLIB00005464535 26275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938111 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26275 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00013015818 77766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.938099 0.0 12.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77766 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00016341140 19504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938093 4.66352 7.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19504 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 20053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938093 4.66352 7.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20053 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 20162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938093 4.66352 7.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20162 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 77976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938093 4.66352 7.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77976 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00010122197 61134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.938082 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61134 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122197 CCMSLIB00016340222 75981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93804 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75981 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 32107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93804 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32107 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00006582090 10609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.938024 1.87311 17.0 0.0009765625 521.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10609 1 Gln-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-11-26(35)31-23(27(36)37)9-10-25(30)34)20-7-8-21-19-6-5-17-14-18(32)12-13-28(17,2)22(19)15-24(33)29(20,21)3/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18-,19+,20-,21+,22+,23?,24+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 FLXKZFGVFOVEJM-LWMJQZJZSA-N FLXKZFGVFOVEJM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582090 CCMSLIB00013641458 58202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938012 4.49453 10.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58202 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 58249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.938012 4.49453 10.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58249 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 2065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938012 4.49453 10.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2065 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 1835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.938012 4.49453 10.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1835 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00010010642 34144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937978 0.0 10.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34144 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 44928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937978 0.0 10.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44928 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00000567923 41534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937957 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41534 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00013576378 58550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937954 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58550 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00006582764 31537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937947 1.86603 22.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31537 1 Asn-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-22(33)30-20(26(36)37)13-21(29)32)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(31)12-19(28)24(34)25(23)35/h14-20,23-25,31,34-35H,4-13H2,1-3H3,(H2,29,32)(H,30,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 JVDVCLCRKQQOHZ-ULAZFDFUSA-N JVDVCLCRKQQOHZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582764 CCMSLIB00016340222 30579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937943 0.0 7.0 0.0 292.226 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30579 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 68908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937943 0.0 7.0 0.0 292.226 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68908 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00011435999 43910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937942 2.45787 8.0 0.0009765625 397.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43910 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00006377875 65932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937941 0.0 11.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65932 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377875 CCMSLIB00011435999 73936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937933 2.45787 8.0 0.0009765625 397.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73936 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00013641423 42563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937927 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42563 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 22813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937927 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22813 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641510 1250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93792 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1250 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93792 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_857 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 1224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93792 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1224 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013576436 54945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937889 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54945 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00013576436 54942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937889 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54942 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00013576436 32984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937884 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32984 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00013576436 32988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937884 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32988 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00013576346 75000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937874 3.22246 10.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75000 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00003137743 49839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937861 0.0 9.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49839 1 Spectral Match to Biotin from NIST14 ESI qTof Isolated Data from Nediljko Budisa Data deposited by daniel M+H 245.095 244.088 1 58855 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137743 CCMSLIB00003137743 36396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937861 0.0 9.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36396 1 Spectral Match to Biotin from NIST14 ESI qTof Isolated Data from Nediljko Budisa Data deposited by daniel M+H 245.095 244.088 1 58855 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137743 CCMSLIB00003135514 86445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937859 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86445 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00013576135 36924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937853 2.31912 16.0 0.0020141602 868.505 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36924 1 Alpha-Solanine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 868.503 867.498 1 C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 868.503 UPDATE-SINGLE-ANNOTATED-GOLD Gold C45H73NO15 ZGVSETXHNHBTRK-UDJLNJFBSA-N ZGVSETXHNHBTRK Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576135 CCMSLIB00016339730 86266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937846 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86266 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 48103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937846 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48103 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 48613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937846 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48613 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 86111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937846 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86111 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016212120 65348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937837 5.3106 9.0 0.0020141602 379.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65348 1 4-hydroxy-3-methoxycinnamic-acid_spermine [CCS=200.86329650878906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 379.272 378.264 1 COc1cc(C=CC(=O)NCCCNCCCCNCCCN)ccc1O InChI=1S/C20H34N4O3/c1-27-19-16-17(6-8-18(19)25)7-9-20(26)24-15-5-14-23-12-3-2-11-22-13-4-10-21/h6-9,16,22-23,25H,2-5,10-15,21H2,1H3,(H,24,26) 1 Positive GNPS-ION-MOBILITY-LIBRARY 379.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H34N4O3 RQSZHVYPMIBPIA-UHFFFAOYSA-N RQSZHVYPMIBPIA Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212120 CCMSLIB00016212120 65794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937837 5.3106 9.0 0.0020141602 379.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65794 1 4-hydroxy-3-methoxycinnamic-acid_spermine [CCS=200.86329650878906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 379.272 378.264 1 COc1cc(C=CC(=O)NCCCNCCCCNCCCN)ccc1O InChI=1S/C20H34N4O3/c1-27-19-16-17(6-8-18(19)25)7-9-20(26)24-15-5-14-23-12-3-2-11-22-13-4-10-21/h6-9,16,22-23,25H,2-5,10-15,21H2,1H3,(H,24,26) 1 Positive GNPS-ION-MOBILITY-LIBRARY 379.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H34N4O3 RQSZHVYPMIBPIA-UHFFFAOYSA-N RQSZHVYPMIBPIA Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212120 CCMSLIB00016212120 65378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937837 5.3106 9.0 0.0020141602 379.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65378 1 4-hydroxy-3-methoxycinnamic-acid_spermine [CCS=200.86329650878906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 379.272 378.264 1 COc1cc(C=CC(=O)NCCCNCCCCNCCCN)ccc1O InChI=1S/C20H34N4O3/c1-27-19-16-17(6-8-18(19)25)7-9-20(26)24-15-5-14-23-12-3-2-11-22-13-4-10-21/h6-9,16,22-23,25H,2-5,10-15,21H2,1H3,(H,24,26) 1 Positive GNPS-ION-MOBILITY-LIBRARY 379.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H34N4O3 RQSZHVYPMIBPIA-UHFFFAOYSA-N RQSZHVYPMIBPIA Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212120 CCMSLIB00016212120 65564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937837 5.3106 9.0 0.0020141602 379.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65564 1 4-hydroxy-3-methoxycinnamic-acid_spermine [CCS=200.86329650878906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 379.272 378.264 1 COc1cc(C=CC(=O)NCCCNCCCCNCCCN)ccc1O InChI=1S/C20H34N4O3/c1-27-19-16-17(6-8-18(19)25)7-9-20(26)24-15-5-14-23-12-3-2-11-22-13-4-10-21/h6-9,16,22-23,25H,2-5,10-15,21H2,1H3,(H,24,26) 1 Positive GNPS-ION-MOBILITY-LIBRARY 379.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H34N4O3 RQSZHVYPMIBPIA-UHFFFAOYSA-N RQSZHVYPMIBPIA Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212120 CCMSLIB00016212120 65735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937837 5.3106 9.0 0.0020141602 379.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65735 1 4-hydroxy-3-methoxycinnamic-acid_spermine [CCS=200.86329650878906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 379.272 378.264 1 COc1cc(C=CC(=O)NCCCNCCCCNCCCN)ccc1O InChI=1S/C20H34N4O3/c1-27-19-16-17(6-8-18(19)25)7-9-20(26)24-15-5-14-23-12-3-2-11-22-13-4-10-21/h6-9,16,22-23,25H,2-5,10-15,21H2,1H3,(H,24,26) 1 Positive GNPS-ION-MOBILITY-LIBRARY 379.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H34N4O3 RQSZHVYPMIBPIA-UHFFFAOYSA-N RQSZHVYPMIBPIA Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212120 CCMSLIB00016212120 65696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937837 5.3106 9.0 0.0020141602 379.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65696 1 4-hydroxy-3-methoxycinnamic-acid_spermine [CCS=200.86329650878906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 379.272 378.264 1 COc1cc(C=CC(=O)NCCCNCCCCNCCCN)ccc1O InChI=1S/C20H34N4O3/c1-27-19-16-17(6-8-18(19)25)7-9-20(26)24-15-5-14-23-12-3-2-11-22-13-4-10-21/h6-9,16,22-23,25H,2-5,10-15,21H2,1H3,(H,24,26) 1 Positive GNPS-ION-MOBILITY-LIBRARY 379.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H34N4O3 RQSZHVYPMIBPIA-UHFFFAOYSA-N RQSZHVYPMIBPIA Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212120 CCMSLIB00016212120 65293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937837 5.3106 9.0 0.0020141602 379.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65293 1 4-hydroxy-3-methoxycinnamic-acid_spermine [CCS=200.86329650878906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 379.272 378.264 1 COc1cc(C=CC(=O)NCCCNCCCCNCCCN)ccc1O InChI=1S/C20H34N4O3/c1-27-19-16-17(6-8-18(19)25)7-9-20(26)24-15-5-14-23-12-3-2-11-22-13-4-10-21/h6-9,16,22-23,25H,2-5,10-15,21H2,1H3,(H,24,26) 1 Positive GNPS-ION-MOBILITY-LIBRARY 379.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H34N4O3 RQSZHVYPMIBPIA-UHFFFAOYSA-N RQSZHVYPMIBPIA Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212120 CCMSLIB00016212120 65376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937837 5.3106 9.0 0.0020141602 379.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65376 1 4-hydroxy-3-methoxycinnamic-acid_spermine [CCS=200.86329650878906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 379.272 378.264 1 COc1cc(C=CC(=O)NCCCNCCCCNCCCN)ccc1O InChI=1S/C20H34N4O3/c1-27-19-16-17(6-8-18(19)25)7-9-20(26)24-15-5-14-23-12-3-2-11-22-13-4-10-21/h6-9,16,22-23,25H,2-5,10-15,21H2,1H3,(H,24,26) 1 Positive GNPS-ION-MOBILITY-LIBRARY 379.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H34N4O3 RQSZHVYPMIBPIA-UHFFFAOYSA-N RQSZHVYPMIBPIA Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212120 CCMSLIB00006683511 43093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937832 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43093 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00006683511 43073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937832 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43073 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00006683511 66824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937832 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66824 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00011434976 70065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937813 4.06166 7.0 0.0009918213 244.19 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70065 1 Val-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.191 243.183 1 CCCCCCCC(NC(C(O)=O)C(C)C)=O InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO3 SZUMGHGZFKDFPU-UHFFFAOYSA-N SZUMGHGZFKDFPU Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434976 CCMSLIB00013576740 44698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937802 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44698 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576740 CCMSLIB00016339701 23786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937759 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23786 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 24045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937759 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24045 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937759 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_324 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 1025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937759 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1025 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00010116398 10616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937756 0.0 10.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10616 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00010102896 69303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937751 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69303 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102896 CCMSLIB00000578852 40333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93772 3.87076 8.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40333 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00000578852 20038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93772 3.87076 8.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20038 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00005766958 12145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937691 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12145 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013576346 28934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937685 3.22246 11.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28934 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00006582033 56056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937679 0.0 17.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56056 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006582033 56045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937679 0.0 17.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56045 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006582033 56760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937679 0.0 17.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56760 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006582033 56750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937679 0.0 17.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56750 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00003135514 5756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.937668 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5756 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00006582769 31568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937665 3.5562 23.0 0.0020141602 566.382 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31568 1 Citrulline-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 566.38 565.373 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-23(35)33-22(27(38)39)5-4-14-32-28(31)40)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(34)15-21(30)25(36)26(24)37/h16-22,24-26,34,36-37H,4-15H2,1-3H3,(H,33,35)(H,38,39)(H3,31,32,40)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 566.38 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-UPLFVSOVSA-N DEGZERHELDWHIJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582769 CCMSLIB00013576281 42379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937661 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42379 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00016343993 40938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937654 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40938 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 40948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937654 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40948 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 41016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937654 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41016 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 40846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937654 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40846 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00005723372 1596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937615 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1596 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937615 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1612 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937615 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1622 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937615 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1608 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937615 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1627 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937615 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1605 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937615 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1610 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00010010665 20843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937584 0.0 9.0 0.0 359.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20843 1 Trp-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 359.233 358.226 1 CCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 359.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010665 CCMSLIB00010010665 81350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937584 0.0 9.0 0.0 359.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81350 1 Trp-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 359.233 358.226 1 CCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 359.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010665 CCMSLIB00010010642 82514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937583 0.0 13.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82514 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 48507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937583 0.0 13.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48507 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00006118582 48441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937516 4.40494 19.0 0.0019836426 450.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48441 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118582 CCMSLIB00012345748 21509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937497 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21509 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937497 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21444 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937497 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21455 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937497 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21459 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937497 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21515 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00003137402 53572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937497 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53572 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012345748 21447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937497 0.0 7.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21447 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00006582498 87374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937493 0.0 21.0 0.0 524.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87374 1 Met-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582498 CCMSLIB00011432527 16315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937469 1.71828 7.0 0.0009765625 568.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16315 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 568.336 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 568.336 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432527 CCMSLIB00016340262 81367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937463 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81367 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 81261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937463 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81261 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 20886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937463 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20886 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 20875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937463 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20875 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 20690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937463 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20690 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 81372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937463 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81372 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00012352572 32028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937417 0.0 15.0 0.0 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32028 1 hesperidin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 611.197 610.19 1 COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 QUQPHWDTPGMPEX-QJBIFVCTSA-N 1 Positive MSNLIB-POSITIVE 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012352572 CCMSLIB00006582159 80921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937407 0.0 17.0 0.0 521.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80921 1 Lys-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-27(35)32-25(28(36)37)6-4-5-15-31)21-8-9-22-20-17-26(34)24-16-19(33)11-13-30(24,3)23(20)12-14-29(21,22)2/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20+,21-,22+,23+,24+,25?,26+,29-,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 PSXNDKDLCZFVGQ-LEZDGWNJSA-N PSXNDKDLCZFVGQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582159 CCMSLIB00012371168 53923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937291 0.0 9.0 0.0 293.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53923 1 STL461420 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 293.095 292.088 1 CSCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O InChI=1S/C14H16N2O3S/c1-20-7-6-11(14(18)19)16-13(17)12-8-9-4-2-3-5-10(9)15-12/h2-5,8,11,15H,6-7H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1 DPWVVNUFSDKJMV-NSHDSACASA-N 1 Positive MSNLIB-POSITIVE 293.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O3S DPWVVNUFSDKJMV-NSHDSACASA-N DPWVVNUFSDKJMV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012371168 CCMSLIB00012371168 53917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937291 0.0 9.0 0.0 293.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53917 1 STL461420 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 293.095 292.088 1 CSCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O InChI=1S/C14H16N2O3S/c1-20-7-6-11(14(18)19)16-13(17)12-8-9-4-2-3-5-10(9)15-12/h2-5,8,11,15H,6-7H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1 DPWVVNUFSDKJMV-NSHDSACASA-N 1 Positive MSNLIB-POSITIVE 293.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O3S DPWVVNUFSDKJMV-NSHDSACASA-N DPWVVNUFSDKJMV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012371168 CCMSLIB00016339112 59240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937282 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59240 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 59231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937282 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59231 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 59228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937282 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59228 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00005723372 37286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937269 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37286 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937269 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37301 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937269 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37281 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937269 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37288 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937269 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37284 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937269 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37297 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937269 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37275 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005464535 44510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937267 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44510 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006120162 49990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937258 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49990 1 L-(+)-Arginine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 175.119 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006120162 CCMSLIB00013641033 12565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.937255 2.79551 9.0 0.0010070801 360.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12565 1 3-hydroxyundecanoyl citrulline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 360.249 359.242 1 CCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1""" """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 360.249 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N3O5 ZKNGRRLTSWBGHQ-KZUDCZAMSA-N ZKNGRRLTSWBGHQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641033 CCMSLIB00013641033 13156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.937255 2.79551 9.0 0.0010070801 360.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_13156 1 3-hydroxyundecanoyl citrulline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 360.249 359.242 1 CCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1""" """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 360.249 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N3O5 ZKNGRRLTSWBGHQ-KZUDCZAMSA-N ZKNGRRLTSWBGHQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641033 CCMSLIB00013641033 12459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.937255 2.79551 9.0 0.0010070801 360.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12459 1 3-hydroxyundecanoyl citrulline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 360.249 359.242 1 CCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1""" """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 360.249 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N3O5 ZKNGRRLTSWBGHQ-KZUDCZAMSA-N ZKNGRRLTSWBGHQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641033 CCMSLIB00013641033 12946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.937255 2.79551 9.0 0.0010070801 360.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12946 1 3-hydroxyundecanoyl citrulline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 360.249 359.242 1 CCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1""" """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 360.249 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N3O5 ZKNGRRLTSWBGHQ-KZUDCZAMSA-N ZKNGRRLTSWBGHQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641033 CCMSLIB00013641033 12597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.937255 2.79551 9.0 0.0010070801 360.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12597 1 3-hydroxyundecanoyl citrulline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 360.249 359.242 1 CCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1""" """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 360.249 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N3O5 ZKNGRRLTSWBGHQ-KZUDCZAMSA-N ZKNGRRLTSWBGHQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641033 CCMSLIB00013641033 12185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.937255 2.79551 9.0 0.0010070801 360.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12185 1 3-hydroxyundecanoyl citrulline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 360.249 359.242 1 CCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1""" """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 360.249 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N3O5 ZKNGRRLTSWBGHQ-KZUDCZAMSA-N ZKNGRRLTSWBGHQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641033 CCMSLIB00006582245 10712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937227 0.0 17.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10712 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00005736064 2993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937221 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2993 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00013576718 2988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937217 0.0 9.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2988 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00005766958 7157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937217 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7157 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016341057 67003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93719 2.4906 6.0 0.0010070801 404.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67003 1 Candidate Tyramine-C18:0 (delta mass:266.2612) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 404.353 404.353 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h18-21,28H,2-17,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 404.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H45NO2 QHHRVLFFENMBCJ-UHFFFAOYSA-N QHHRVLFFENMBCJ Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341057 CCMSLIB00016341057 87854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93719 2.4906 6.0 0.0010070801 404.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87854 1 Candidate Tyramine-C18:0 (delta mass:266.2612) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 404.353 404.353 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h18-21,28H,2-17,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 404.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H45NO2 QHHRVLFFENMBCJ-UHFFFAOYSA-N QHHRVLFFENMBCJ Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341057 CCMSLIB00006116725 23659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937175 0.0 10.0 0.0 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23659 1 Rutin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 611.161 0.0 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 611.161 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116725 CCMSLIB00016339621 84276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937167 0.0 6.0 0.0 258.206 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84276 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 84273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937167 0.0 6.0 0.0 258.206 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84273 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 2992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937167 0.0 6.0 0.0 258.206 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2992 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 84537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937167 0.0 6.0 0.0 258.206 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84537 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 84398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937167 0.0 6.0 0.0 258.206 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84398 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 2344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937167 0.0 6.0 0.0 258.206 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2344 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 2231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937167 0.0 6.0 0.0 258.206 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2231 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 2225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937167 0.0 6.0 0.0 258.206 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2225 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 2492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937167 0.0 6.0 0.0 258.206 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2492 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 84338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937167 0.0 6.0 0.0 258.206 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84338 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00005726579 61716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937153 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61716 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 21216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937153 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21216 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 21109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937153 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21109 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 60899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937153 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60899 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00005726579 61532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.937153 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61532 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00003135625 24875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937099 0.0 7.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24875 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435584 82969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937071 3.85644 6.0 0.0020141602 522.287 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82969 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.285 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 522.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435584 CCMSLIB00006582782 31483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937064 0.0 14.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31483 1 Ile/Leu-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-WIGMELMQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582782 CCMSLIB00006582782 31497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937064 0.0 14.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31497 1 Ile/Leu-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-WIGMELMQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582782 CCMSLIB00016211983 67720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.937029 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67720 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00011435460 52810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.937025 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52810 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00016341128 61128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.937 2.39597 6.0 0.0010070801 420.323 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61128 1 Candidate Histidine-C18:1 (delta mass:264.2448) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 420.322 420.322 0 CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C24H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h16-17,19-20,22H,2-15,18H2,1H3,(H,25,26)(H,27,28)(H,29,30) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 420.322 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H41N3O3 YUJUNLMIUGXIII-UHFFFAOYSA-N YUJUNLMIUGXIII Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341128 CCMSLIB00016341128 12969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937 2.39597 6.0 0.0010070801 420.323 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12969 1 Candidate Histidine-C18:1 (delta mass:264.2448) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 420.322 420.322 0 CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C24H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h16-17,19-20,22H,2-15,18H2,1H3,(H,25,26)(H,27,28)(H,29,30) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 420.322 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H41N3O3 YUJUNLMIUGXIII-UHFFFAOYSA-N YUJUNLMIUGXIII Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341128 CCMSLIB00016341128 12656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937 2.39597 6.0 0.0010070801 420.323 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12656 1 Candidate Histidine-C18:1 (delta mass:264.2448) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 420.322 420.322 0 CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C24H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h16-17,19-20,22H,2-15,18H2,1H3,(H,25,26)(H,27,28)(H,29,30) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 420.322 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H41N3O3 YUJUNLMIUGXIII-UHFFFAOYSA-N YUJUNLMIUGXIII Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341128 CCMSLIB00016341128 13367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.937 2.39597 6.0 0.0010070801 420.323 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13367 1 Candidate Histidine-C18:1 (delta mass:264.2448) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 420.322 420.322 0 CCCCCCCCCCCCCCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C24H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h16-17,19-20,22H,2-15,18H2,1H3,(H,25,26)(H,27,28)(H,29,30) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 420.322 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H41N3O3 YUJUNLMIUGXIII-UHFFFAOYSA-N YUJUNLMIUGXIII Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341128 CCMSLIB00013641510 43345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936952 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43345 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 43316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936952 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43316 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 44231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936952 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44231 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 42786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936952 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42786 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00012728761 23495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936938 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23495 1 Bis(2-ethylhexyl) phthalate ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 391.284 390.277 1 117-81-7 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC BJQHLKABXJIVAM-UHFFFAOYSA-N 1 Positive ECRFS_DB 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728761 CCMSLIB00006582517 3376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93693 1.68553 17.0 0.0009765625 579.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3376 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00013576297 62661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93692 0.0 10.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62661 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576297 CCMSLIB00000479747 23400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936899 49.44086 6.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23400 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00003135123 6669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936863 2.57378 18.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6669 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00016339688 53098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936842 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53098 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 52871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936842 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52871 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 37096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936842 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37096 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 36400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936842 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36400 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00010103136 50997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936839 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50997 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00013641347 30260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30260 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 30262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30262 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 30475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30475 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 30366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30366 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 8506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8506 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 30294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30294 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 30285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30285 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 30328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30328 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 30436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30436 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 8468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8468 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 30350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30350 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 8158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8158 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 8342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8342 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 8176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8176 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 8087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8087 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 8152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8152 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 8578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8578 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 8255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8255 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 8090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8090 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 8293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936819 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8293 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641510 39864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936763 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39864 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 39304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936763 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39304 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 39253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936763 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39253 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 39897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936763 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39897 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00005464535 15865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936755 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15865 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00013641423 73889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936752 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73889 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 52043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936752 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52043 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013576126 54533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936718 0.0 8.0 0.0 481.194 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54533 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00010124668 55866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936689 0.0 7.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55866 1 SINAPIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124668 CCMSLIB00003135123 16809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936653 2.57378 17.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16809 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00003135123 85337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936653 2.57378 17.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85337 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00006680124 79404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936637 2.36226 19.0 0.0010070801 426.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79404 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00013576126 20170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93662 2.09288 8.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20170 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00006582165 80941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936619 1.92017 18.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80941 1 Phe-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-23-19-29(36)27-18-22(35)13-15-33(27,3)26(23)14-16-32(24,25)2/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 QACHFJUEZNFUSH-WBSJDDGASA-N QACHFJUEZNFUSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582165 CCMSLIB00016211524 67040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936603 4.0865 9.0 0.0019836426 485.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67040 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00016211524 87876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936603 4.0865 9.0 0.0019836426 485.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87876 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00003137444 1320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936586 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1320 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00003137138 54998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936586 6.06361 6.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54998 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00006582292 23543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936568 1.81285 20.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23543 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00005788126 69996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936567 0.0 17.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69996 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00013641510 75204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936546 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75204 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 74418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936546 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74418 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 74471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936546 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74471 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 75248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936546 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75248 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00012345748 21413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936508 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21413 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936508 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21392 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936508 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21394 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936508 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21397 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936508 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21421 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936508 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21399 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00011434932 80203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936501 3.56892 8.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80203 1 His-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434932 CCMSLIB00011434932 50303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936501 3.56892 8.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50303 1 His-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434932 CCMSLIB00013641423 59003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936493 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59003 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 70911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936493 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70911 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013583465 85899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936478 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85899 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00010103137 32467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93644 0.0 7.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32467 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00006581974 20826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936428 2.09663 18.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20826 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00006581974 64178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936428 2.09663 18.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64178 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00010107961 35555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936422 2.15973 18.0 0.0010070801 466.298 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35555 1 Taurolithocholate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 466.299 0.0 1 CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C """InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1""" 3 Positive BERKELEY-LAB 466.299 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO5S QBYUNVOYXHFVKC-UHFFFAOYSA-N QBYUNVOYXHFVKC Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107961 CCMSLIB00011432741 85491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936418 1.79721 6.0 0.0009765625 543.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85491 1 Lys-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 543.377 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 543.377 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432741 CCMSLIB00010010642 8263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936407 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8263 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 30333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936407 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30333 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00013015818 79849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936403 0.0 12.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79849 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00016340395 36160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936396 0.0 8.0 0.0 331.202 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36160 1 Candidate Tryptophan-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 331.202 331.202 0 CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 331.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340395 CCMSLIB00016340395 52735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936396 0.0 8.0 0.0 331.202 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52735 1 Candidate Tryptophan-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 331.202 331.202 0 CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 331.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340395 CCMSLIB00005723372 77394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936392 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77394 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 77401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936392 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77401 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 77397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936392 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77397 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 77399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936392 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77399 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 77386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936392 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77386 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 77416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936392 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77416 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 77411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936392 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77411 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016211983 53417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936379 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53417 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00016340222 8074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936346 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8074 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 39194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936346 3.34181 7.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39194 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00013576343 1552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936328 0.0 6.0 0.0 170.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1552 1 Pyridoxine (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 170.081 169.074 1 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 170.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N LXNHXLLTXMVWPM Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576343 CCMSLIB00011432456 16399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936325 2.16405 23.0 0.0010070801 465.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16399 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00006581996 43057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936281 3.61466 21.0 0.001953125 540.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43057 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006121706 57366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936269 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57366 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00006121706 49030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936269 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49030 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00013576591 33714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936256 1.55448 17.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33714 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576281 42380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936256 3.57617 7.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42380 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013641458 4342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93622 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4342 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 4825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93622 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4825 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 4232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93622 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4232 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 67262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93622 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67262 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 67322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93622 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67322 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00005723372 61299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936205 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61299 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936205 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61309 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936205 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61292 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936205 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61295 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936205 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61284 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936205 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61297 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936205 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61314 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013641458 24223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936194 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24223 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 24601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936194 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24601 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 55307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936194 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55307 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 24128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936194 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24128 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 55255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936194 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55255 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641510 16183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936181 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16183 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 14899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936181 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14899 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 15269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936181 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15269 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 15246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936181 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15246 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641458 21564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936173 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21564 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 81394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936173 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81394 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 81431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936173 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81431 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 21311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936173 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21311 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 21249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.936173 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21249 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013576378 23128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93615 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23128 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00011434818 64713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936141 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64713 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00000567923 16591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936135 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16591 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00005723372 25180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936118 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25180 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 25188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936118 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25188 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 25191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936118 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25191 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 25195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936118 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25195 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 25206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936118 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25206 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 25193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936118 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25193 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 25211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936118 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25211 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013641458 87807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9361 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87807 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 87839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9361 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87839 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 67205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9361 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67205 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 66975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9361 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66975 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 66925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9361 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66925 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00005723372 4646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936098 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4646 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936098 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4631 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936098 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4624 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936098 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4629 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936098 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4641 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936098 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4627 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936098 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4614 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013641510 10360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936092 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10360 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 10878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936092 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10878 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 10555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936092 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10555 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 10572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936092 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10572 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00010109927 57519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936089 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57519 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109927 CCMSLIB00013576110 65803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936063 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65803 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 65806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936063 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65806 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013583465 10224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936054 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10224 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00006582077 26813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936048 0.0 17.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26813 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582077 CCMSLIB00006582077 26810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936048 0.0 17.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26810 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582077 CCMSLIB00005716807 3040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.936044 1.92017 17.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3040 1 Phenylalanine deoxycholic acid LC-ESI Orbitrap Other Dorrestein lfnothias M+H 540.368 0.0 1 C[C@H](CCC(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 3 Positive GNPS-LIBRARY 540.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716807 CCMSLIB00005723372 87663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936022 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87663 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936022 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87656 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936022 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87639 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936022 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87642 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936022 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87636 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936022 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87622 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.936022 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87632 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00010122464 64769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93602 0.0 13.0 0.0 613.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64769 1 Untitled CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 613.239 0.0 1 COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C """InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)""" 3 Positive BERKELEY-LAB 613.239 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H36N2O11 YJQPYGGHQPGBLI-UHFFFAOYSA-N YJQPYGGHQPGBLI Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122464 CCMSLIB00013576387 16587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.936013 2.34553 11.0 0.0009765625 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16587 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.351 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.351 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576387 CCMSLIB00010121266 37318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93601 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37318 1 SYRINGALDEHYDE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121266 CCMSLIB00016340998 24390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936001 0.0 9.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24390 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 24458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.936001 0.0 9.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24458 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00013576378 67656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.935997 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67656 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00012369139 1912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935967 0.0 9.0 0.0 268.1 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1912 1 methyl-N-(4-methylbenzoyl)homocysteine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 268.1 267.093 1 CSCCC(NC(=O)c1ccc(C)cc1)C(=O)O InChI=1S/C13H17NO3S/c1-9-3-5-10(6-4-9)12(15)14-11(13(16)17)7-8-18-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) ROAVZYTYQIFLQA-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 268.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO3S ROAVZYTYQIFLQA-UHFFFAOYSA-N ROAVZYTYQIFLQA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012369139 CCMSLIB00010011506 77164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935907 0.0 7.0 0.0 416.291 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77164 1 His-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 416.291 415.283 1 O=C(NC(CC1=NC=CN1)C(O)=O)CCCCC=CCC=CCC=CCCCCC InChI=1S/C24H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-21(24(29)30)20-22-25-18-19-26-22/h6-7,9-10,12-13,18-19,21H,2-5,8,11,14-17,20H2,1H3,(H,25,26)(H,27,28)(H,29,30) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 416.291 UPDATE-SINGLE-ANNOTATED-SILVER Silver C24H37N3O3 AISTUPVDUOVGJI-UHFFFAOYSA-N AISTUPVDUOVGJI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011506 CCMSLIB00010011506 2515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935907 0.0 7.0 0.0 416.291 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2515 1 His-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 416.291 415.283 1 O=C(NC(CC1=NC=CN1)C(O)=O)CCCCC=CCC=CCC=CCCCCC InChI=1S/C24H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-21(24(29)30)20-22-25-18-19-26-22/h6-7,9-10,12-13,18-19,21H,2-5,8,11,14-17,20H2,1H3,(H,25,26)(H,27,28)(H,29,30) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 416.291 UPDATE-SINGLE-ANNOTATED-SILVER Silver C24H37N3O3 AISTUPVDUOVGJI-UHFFFAOYSA-N AISTUPVDUOVGJI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011506 CCMSLIB00005723372 22554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935906 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22554 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 22564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935906 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22564 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 22547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935906 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22547 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 22550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935906 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22550 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 22568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935906 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22568 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 22539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935906 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22539 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 22552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935906 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22552 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00010113342 12382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935904 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12382 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 12410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935904 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12410 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00016339580 79145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935858 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79145 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 79215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935858 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79215 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 79472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935858 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79472 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 51450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935858 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51450 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 79219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935858 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79219 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 50829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935858 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50829 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 79513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935858 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79513 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 50961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935858 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50961 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 51385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935858 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51385 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 50966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935858 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50966 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 79140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935858 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79140 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 50837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935858 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50837 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 79396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935858 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79396 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 51249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935858 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51249 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00011435460 73033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935848 0.0 8.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73033 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00005723372 4674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935845 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4674 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935845 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4664 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935845 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4681 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935845 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4684 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935845 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4702 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935845 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4696 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935845 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4678 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006582550 31505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935818 0.0 16.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31505 1 Lys-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@@H](CCCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-24(34)32-23(28(37)38)6-4-5-15-31)19-8-9-20-25-21(12-14-29(19,20)2)30(3)13-11-18(33)16-22(30)26(35)27(25)36/h17-23,25-27,33,35-36H,4-16,31H2,1-3H3,(H,32,34)(H,37,38)/t17-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 LUWMRRZFTCISAM-JKRYSCAJSA-N LUWMRRZFTCISAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582550 CCMSLIB00006437754 20376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93581 3.41175 13.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20376 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00012728761 52031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935806 2.57378 6.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52031 1 Bis(2-ethylhexyl) phthalate ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 391.284 390.277 1 117-81-7 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC BJQHLKABXJIVAM-UHFFFAOYSA-N 1 Positive ECRFS_DB 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728761 CCMSLIB00011436113 68390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935791 2.74933 6.0 0.0010070801 366.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68390 1 GABA-C18:2 ESI Orbitrap Commercial Dorrestein Ipsita M+H 366.3 365.293 1 O=C(NCCCC(O)=O)CCCCCCCC=CCC=CCCCCC InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,23,24)(H,25,26) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 366.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H39NO3 YGFYZZQGVSUXJE-UHFFFAOYSA-N YGFYZZQGVSUXJE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436113 CCMSLIB00011436113 68710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935791 2.74933 6.0 0.0010070801 366.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68710 1 GABA-C18:2 ESI Orbitrap Commercial Dorrestein Ipsita M+H 366.3 365.293 1 O=C(NCCCC(O)=O)CCCCCCCC=CCC=CCCCCC InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,23,24)(H,25,26) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 366.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H39NO3 YGFYZZQGVSUXJE-UHFFFAOYSA-N YGFYZZQGVSUXJE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436113 CCMSLIB00005464535 10996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935785 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10996 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00013641458 52945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935761 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52945 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 36836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935761 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36836 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 52994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935761 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52994 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 36914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935761 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36914 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 37263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935761 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37263 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00011434932 2413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935759 3.56892 7.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2413 1 His-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434932 CCMSLIB00011434932 77012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935759 3.56892 7.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77012 1 His-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434932 CCMSLIB00016211524 86948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935756 4.0865 9.0 0.0019836426 485.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86948 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00016211524 53621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.935756 4.0865 9.0 0.0019836426 485.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53621 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00005788126 27997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935744 0.0 17.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27997 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00016340222 19878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935729 3.34181 6.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19878 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00011435868 43005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935722 0.0 6.0 0.0 306.254 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43005 1 histamine-C13:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 306.254 305.247 1 O=C(NCCC1=NC=CN1)CCCCCCCCCCC=C InChI=1S/C18H31N3O/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)21-14-13-17-19-15-16-20-17/h2,15-16H,1,3-14H2,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 306.254 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N3O FABNTCCZPSSZEK-UHFFFAOYSA-N FABNTCCZPSSZEK Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435868 CCMSLIB00013641353 66513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93571 2.85872 7.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66513 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 66658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93571 2.85872 7.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66658 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 66530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93571 2.85872 7.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66530 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00016340258 1930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935707 0.0 10.0 0.0 302.179 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1930 1 Candidate Methionine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 302.179 302.179 0 CCCCCCCC=CC(=O)NC(CCSC)C(=O)O InChI=1S/C15H27NO3S/c1-3-4-5-6-7-8-9-10-14(17)16-13(15(18)19)11-12-20-2/h9-10,13H,3-8,11-12H2,1-2H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 302.179 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H27NO3S NMVBBPJEWPBXKG-UHFFFAOYSA-N NMVBBPJEWPBXKG mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340258 CCMSLIB00016212609 59892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935706 0.0 6.0 0.0 262.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59892 1 4-methoxycinnamic-acid_piperidin-4-ol [CCS=168.06576538085938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.144 261.136 1 COc1ccc(C=CC(=O)OC2CCNCC2)cc1 InChI=1S/C15H19NO3/c1-18-13-5-2-12(3-6-13)4-7-15(17)19-14-8-10-16-11-9-14/h2-7,14,16H,8-11H2,1H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H19NO3 FZOAIZDMNDMKTG-UHFFFAOYSA-N FZOAIZDMNDMKTG Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212609 CCMSLIB00016212609 59861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935706 0.0 6.0 0.0 262.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59861 1 4-methoxycinnamic-acid_piperidin-4-ol [CCS=168.06576538085938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.144 261.136 1 COc1ccc(C=CC(=O)OC2CCNCC2)cc1 InChI=1S/C15H19NO3/c1-18-13-5-2-12(3-6-13)4-7-15(17)19-14-8-10-16-11-9-14/h2-7,14,16H,8-11H2,1H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H19NO3 FZOAIZDMNDMKTG-UHFFFAOYSA-N FZOAIZDMNDMKTG Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212609 CCMSLIB00006413787 7166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.935692 14.79176 6.0 0.0030059814 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7166 1 N~1~,N~4~-bis(3-aminopropyl)-1,4-butanediamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 203.22 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 1 Positive BMDMS-NP 203.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006413787 CCMSLIB00005723372 35570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935639 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35570 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 35590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935639 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35590 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 35574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935639 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35574 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 35558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935639 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35558 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 35567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935639 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35567 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 35572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935639 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35572 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 35584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935639 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35584 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016212122 65299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935614 0.0 9.0 0.0 335.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65299 1 4-ethyl-benzoic-acid_spermine [CCS=186.16412353515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 335.281 334.273 1 CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 335.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H34N4O DMXWBYXIMQZXOM-UHFFFAOYSA-N DMXWBYXIMQZXOM Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212122 CCMSLIB00016212122 65337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935614 0.0 9.0 0.0 335.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65337 1 4-ethyl-benzoic-acid_spermine [CCS=186.16412353515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 335.281 334.273 1 CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 335.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H34N4O DMXWBYXIMQZXOM-UHFFFAOYSA-N DMXWBYXIMQZXOM Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212122 CCMSLIB00016212122 65335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935614 0.0 9.0 0.0 335.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65335 1 4-ethyl-benzoic-acid_spermine [CCS=186.16412353515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 335.281 334.273 1 CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 335.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H34N4O DMXWBYXIMQZXOM-UHFFFAOYSA-N DMXWBYXIMQZXOM Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212122 CCMSLIB00016212122 65345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935614 0.0 9.0 0.0 335.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65345 1 4-ethyl-benzoic-acid_spermine [CCS=186.16412353515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 335.281 334.273 1 CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 335.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H34N4O DMXWBYXIMQZXOM-UHFFFAOYSA-N DMXWBYXIMQZXOM Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212122 CCMSLIB00016212122 65278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935614 0.0 9.0 0.0 335.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65278 1 4-ethyl-benzoic-acid_spermine [CCS=186.16412353515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 335.281 334.273 1 CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 335.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H34N4O DMXWBYXIMQZXOM-UHFFFAOYSA-N DMXWBYXIMQZXOM Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212122 CCMSLIB00016212122 65307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935614 0.0 9.0 0.0 335.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65307 1 4-ethyl-benzoic-acid_spermine [CCS=186.16412353515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 335.281 334.273 1 CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 335.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H34N4O DMXWBYXIMQZXOM-UHFFFAOYSA-N DMXWBYXIMQZXOM Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212122 CCMSLIB00016212122 65333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935614 0.0 9.0 0.0 335.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65333 1 4-ethyl-benzoic-acid_spermine [CCS=186.16412353515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 335.281 334.273 1 CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1 InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 335.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H34N4O DMXWBYXIMQZXOM-UHFFFAOYSA-N DMXWBYXIMQZXOM Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212122 CCMSLIB00013641458 15819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935606 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15819 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 16196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935606 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16196 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 15890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935606 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15890 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 83519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935606 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83519 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 83473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935606 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83473 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00016340547 67152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93556 2.80343 10.0 0.0010070801 359.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67152 1 Candidate Tryptophan-C10:0 (delta mass:154.1352) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 359.232 359.232 0 CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 359.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340547 CCMSLIB00016340547 3987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93556 2.80343 10.0 0.0010070801 359.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3987 1 Candidate Tryptophan-C10:0 (delta mass:154.1352) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 359.232 359.232 0 CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 359.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340547 CCMSLIB00005766805 28711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935552 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28711 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00010010642 86774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935543 0.0 10.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86774 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 53311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.935543 0.0 10.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53311 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00011435210 86109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935535 0.0 15.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86109 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 69277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935535 0.0 15.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69277 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 68918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935535 0.0 15.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68918 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 69281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935535 0.0 15.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69281 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 86113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935535 0.0 15.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86113 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 85884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935535 0.0 15.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85884 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00013576461 79875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935524 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79875 1 Advantame (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576461 CCMSLIB00010104711 28915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935517 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28915 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104711 CCMSLIB00005463721 18111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935508 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18111 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005766958 35214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935505 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35214 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013576357 34321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935504 1.69775 13.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34321 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00010119390 3471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935501 0.0 10.0 0.0 299.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3471 1 2-(2-furylcarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 299.103 0.0 1 O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1 """InChI=1S/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21)""" 3 Positive BERKELEY-LAB 299.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H14N2O4 MZLDSYCNJZQTAJ-UHFFFAOYSA-N MZLDSYCNJZQTAJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119390 CCMSLIB00010119390 3964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935501 0.0 10.0 0.0 299.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3964 1 2-(2-furylcarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 299.103 0.0 1 O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1 """InChI=1S/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21)""" 3 Positive BERKELEY-LAB 299.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H14N2O4 MZLDSYCNJZQTAJ-UHFFFAOYSA-N MZLDSYCNJZQTAJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119390 CCMSLIB00011432544 16419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935498 1.8659 20.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16419 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00011432544 16352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935498 1.8659 20.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16352 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00012869686 70969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935474 0.0 7.0 0.0 174.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70969 1 Quinoline-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 174.055 173.048 1 O=C(O)c1nc2ccccc2cc1 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 174.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N LOAUVZALPPNFOQ Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Tryptophan alkaloids|Nicotinic acid alkaloids|Anthranilic acid alkaloids Pyridine alkaloids|Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012869686 CCMSLIB00013576126 54908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935472 2.09288 8.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54908 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00006120814 40771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935448 0.0 9.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40771 1 D-PANTOTHENIC ACID - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 220.118 0.0 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006120814 CCMSLIB00006121706 34968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935438 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34968 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00006121706 40485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935438 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40485 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00016341133 57993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935372 2.3789 6.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57993 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 58075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935372 2.3789 6.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58075 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016212487 64988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935339 4.02599 7.0 0.0010070801 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64988 1 4-methoxycinnamic-acid_2-amino-2-methyl-1-propanol [CCS=162.75865173339844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 250.145 249.137 1 COc1ccc(C=CC(=O)OCC(C)(C)N)cc1 InChI=1S/C14H19NO3/c1-14(2,15)10-18-13(16)9-6-11-4-7-12(17-3)8-5-11/h4-9H,10,15H2,1-3H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 250.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 FTYNNKNVOQUWIH-UHFFFAOYSA-N FTYNNKNVOQUWIH Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212487 CCMSLIB00016212487 40515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935339 4.02599 7.0 0.0010070801 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40515 1 4-methoxycinnamic-acid_2-amino-2-methyl-1-propanol [CCS=162.75865173339844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 250.145 249.137 1 COc1ccc(C=CC(=O)OCC(C)(C)N)cc1 InChI=1S/C14H19NO3/c1-14(2,15)10-18-13(16)9-6-11-4-7-12(17-3)8-5-11/h4-9H,10,15H2,1-3H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 250.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 FTYNNKNVOQUWIH-UHFFFAOYSA-N FTYNNKNVOQUWIH Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212487 CCMSLIB00010109926 60319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935337 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60319 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00011435999 19720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935326 2.45787 7.0 0.0009765625 397.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19720 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00013576110 53098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935319 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53098 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 53096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935319 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53096 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00010120209 76981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935299 2.29067 18.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76981 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+NH4 426.321 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120209 CCMSLIB00010120209 77288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935299 2.29067 18.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77288 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+NH4 426.321 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120209 CCMSLIB00000579922 59814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935299 0.0 6.0 0.0 179.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59814 1 4-Methoxycinnamic acid LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 179.07 0.0 1 11833 COC1=CC=C(\C=C\C(O)=O)C=C1 """InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+""" 1 Positive CASMI 179.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N AFDXODALSZRGIH Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579922 CCMSLIB00010010642 54994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935293 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54994 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 24893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935293 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24893 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00011432689 35801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.935227 1.87298 13.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35801 1 Lys-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-27(35)32-25(28(36)37)6-4-5-15-31)21-8-9-22-20-17-26(34)24-16-19(33)11-13-30(24,3)23(20)12-14-29(21,22)2/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20+,21-,22+,23+,24+,25+,26+,29-,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 PSXNDKDLCZFVGQ-LEZDGWNJSA-N PSXNDKDLCZFVGQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432689 CCMSLIB00005723372 917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935215 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_917 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935215 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_915 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935215 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_900 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935215 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_913 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935215 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_910 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935215 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_932 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935215 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_928 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013576351 65811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935208 1.05397 12.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65811 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013576834 54750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935166 0.0 10.0 0.0 279.232 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54750 1 gamma-Linolenic acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 279.232 278.225 1 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576834 CCMSLIB00013641311 57101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935163 0.0 12.0 0.0 404.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57101 1 3-hydroxyoctadecanoyl phenethylamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 404.352 403.345 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1ccccc1 """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29)""" """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 404.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO2 PRKDUUVORJJSIR-UHFFFAOYSA-N PRKDUUVORJJSIR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641311 CCMSLIB00010010642 77712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935163 0.0 10.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77712 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 18981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935163 0.0 10.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18981 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00005723372 67903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935159 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67903 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 67915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935159 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67915 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 67912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935159 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67912 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 67919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935159 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67919 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 67917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935159 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67917 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 67936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935159 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67936 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 67930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935159 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67930 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013641423 76088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935156 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76088 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 76083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.935156 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76083 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013576378 3248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935131 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3248 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00005723372 65024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935125 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65024 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935125 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65004 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935125 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65009 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935125 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65020 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935125 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65007 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935125 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65011 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935125 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64995 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016341133 46792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9351 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46792 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 46188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9351 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46188 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 46306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9351 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46306 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00003138970 13371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.935098 0.0 13.0 0.0 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13371 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00016339516 19332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935098 0.0 7.0 0.0 232.118 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19332 1 Candidate Aspartic acid-C6:0 (delta mass:98.0728) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 232.118 232.118 0 CCCCCC(=O)NC(CC(=O)O)C(=O)O InChI=1S/C10H17NO5/c1-2-3-4-5-8(12)11-7(10(15)16)6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 232.118 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO5 UPERFSOMCPBFSD-UHFFFAOYSA-N UPERFSOMCPBFSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339516 CCMSLIB00016339516 19372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935098 0.0 7.0 0.0 232.118 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19372 1 Candidate Aspartic acid-C6:0 (delta mass:98.0728) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 232.118 232.118 0 CCCCCC(=O)NC(CC(=O)O)C(=O)O InChI=1S/C10H17NO5/c1-2-3-4-5-8(12)11-7(10(15)16)6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 232.118 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO5 UPERFSOMCPBFSD-UHFFFAOYSA-N UPERFSOMCPBFSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339516 CCMSLIB00013576281 32029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935096 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32029 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00013576357 76265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935095 1.69775 13.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76265 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00016211983 68069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935088 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68069 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00003137402 4341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.935073 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4341 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005883439 36978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935035 5.5081 6.0 0.0009918213 180.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36978 1 HIPPURATE - 50.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 180.066 0.0 1 495-69-2 OC(=O)CNC(=O)C1=CC=CC=C1 InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) 1 Positive GNPS-LIBRARY 180.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883439 CCMSLIB00016211983 50695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.935017 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50695 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00016211542 481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.935005 1.85145 6.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_481 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00016211542 24143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.935005 1.85145 6.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24143 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00006680124 69840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.934999 0.0 18.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69840 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006582036 56075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934997 1.84132 7.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56075 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 56777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934997 1.84132 7.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56777 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006437754 55340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934991 0.0 13.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55340 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00005723372 81368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934987 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81368 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 81351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934987 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81351 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 81346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934987 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81346 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 81353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934987 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81353 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 81338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934987 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81338 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 81349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934987 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81349 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 81364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934987 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81364 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013641458 27535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.934955 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27535 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 27591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.934955 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27591 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 38972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934955 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38972 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 39006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934955 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39006 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 27850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.934955 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27850 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013576378 81059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934946 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81059 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576378 26320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934946 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26320 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00006582732 84354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934939 3.84868 20.0 0.0020141602 523.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84354 1 Asn-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-22(33)30-20(26(36)37)13-21(29)32)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(31)12-19(28)24(34)25(23)35/h14-20,23-25,31,34-35H,4-13H2,1-3H3,(H2,29,32)(H,30,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25-,27-,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 JVDVCLCRKQQOHZ-NXCFNSSMSA-N JVDVCLCRKQQOHZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582732 CCMSLIB00006582517 56851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934931 1.68553 19.0 0.0009765625 579.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56851 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00006582517 56184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934931 1.68553 19.0 0.0009765625 579.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56184 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00011435396 41685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934921 0.0 9.0 0.0 357.275 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41685 1 Asn-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 357.275 356.268 1 CCCCCCCCCCCCCCC(NC(C(O)=O)CC(N)=O)=O InChI=1S/C19H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(23)21-16(19(24)25)15-17(20)22/h16H,2-15H2,1H3,(H2,20,22)(H,21,23)(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 357.275 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H36N2O4 AVFPUUYJKDDDAL-UHFFFAOYSA-N AVFPUUYJKDDDAL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435396 CCMSLIB00011435396 41679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934921 0.0 9.0 0.0 357.275 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41679 1 Asn-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 357.275 356.268 1 CCCCCCCCCCCCCCC(NC(C(O)=O)CC(N)=O)=O InChI=1S/C19H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(23)21-16(19(24)25)15-17(20)22/h16H,2-15H2,1H3,(H2,20,22)(H,21,23)(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 357.275 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H36N2O4 AVFPUUYJKDDDAL-UHFFFAOYSA-N AVFPUUYJKDDDAL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435396 CCMSLIB00011434932 38027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934917 3.56892 7.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38027 1 His-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434932 CCMSLIB00011434932 27394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934917 3.56892 7.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27394 1 His-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434932 CCMSLIB00010109927 22297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934906 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22297 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109927 CCMSLIB00013576436 53486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934901 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53486 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00013576436 53484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934901 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53484 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00013576436 84736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93489 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84736 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00013576436 84732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93489 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84732 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00013576110 31871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934871 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31871 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 31872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934871 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31872 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013639037 43326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934867 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43326 1 Naringenin ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 273.075 272.25 1 67604-48-2 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive WINE-DB-ORBITRAP 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639037 CCMSLIB00006413787 48735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934836 14.79176 6.0 0.0030059814 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48735 1 N~1~,N~4~-bis(3-aminopropyl)-1,4-butanediamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 203.22 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 1 Positive BMDMS-NP 203.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006413787 CCMSLIB00016339638 4993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93482 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4993 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 5080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93482 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5080 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 45654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93482 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45654 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 46002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93482 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46002 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 45695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93482 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45695 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 5817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93482 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5817 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00005765229 20898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.934802 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20898 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00006413787 55558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934769 14.79176 6.0 0.0030059814 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55558 1 N~1~,N~4~-bis(3-aminopropyl)-1,4-butanediamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 203.22 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 1 Positive BMDMS-NP 203.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006413787 CCMSLIB00006582270 32381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.934618 0.0 19.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32381 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00016341105 37279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934564 0.0 7.0 0.0 415.331 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37279 1 Candidate Serotonin-C16:0 (delta mass:238.2289) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 415.331 415.331 0 CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C26H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(30)27-19-18-22-21-28-25-17-16-23(29)20-24(22)25/h16-17,20-21,28-29H,2-15,18-19H2,1H3,(H,27,30) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 415.331 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H42N2O2 AKQOZSXOPVLUHA-UHFFFAOYSA-N AKQOZSXOPVLUHA Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341105 CCMSLIB00016211524 20944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934562 4.0865 8.0 0.0019836426 485.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20944 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00016211524 64368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934562 4.0865 8.0 0.0019836426 485.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64368 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00013641458 13513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934512 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13513 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 13409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934512 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13409 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 1188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934512 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1188 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 1217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934512 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1217 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 22744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934504 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22744 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 22803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934504 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22803 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 42556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934504 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42556 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 42521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934504 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42521 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 23092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934504 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23092 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 58073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934482 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58073 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 58433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934482 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58433 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 57991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934482 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57991 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 49061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934482 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49061 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 49113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934482 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49113 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00003137028 57074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934481 0.0 9.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57074 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00013576110 20216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934475 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20216 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 20218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934475 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20218 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013641510 19398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934471 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19398 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 19356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934471 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19356 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 20175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934471 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20175 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 18700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934471 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18700 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00011432540 16355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934471 0.0 20.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16355 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432540 CCMSLIB00010107223 33933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934434 0.0 7.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33933 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00005723372 62159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934405 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62159 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934405 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62141 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934405 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62145 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934405 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62130 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934405 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62138 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934405 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62143 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934405 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62155 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006680056 16812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934401 2.09421 18.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16812 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680056 CCMSLIB00006680056 85339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934401 2.09421 18.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85339 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680056 CCMSLIB00013641458 59438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.934398 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59438 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 52759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934398 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52759 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 52829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934398 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52829 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 59751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.934398 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59751 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00006413787 13073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934392 14.79176 6.0 0.0030059814 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13073 1 N~1~,N~4~-bis(3-aminopropyl)-1,4-butanediamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 203.22 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 1 Positive BMDMS-NP 203.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006413787 CCMSLIB00011435469 84550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93439 3.08597 11.0 0.0010070801 326.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84550 1 amylamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 326.342 325.334 1 CCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 326.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H43NO ZUVJPPGVSJMBKU-UHFFFAOYSA-N ZUVJPPGVSJMBKU Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435469 CCMSLIB00005723372 37605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934382 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37605 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934382 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37614 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934382 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37619 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934382 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37603 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934382 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37591 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934382 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37601 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934382 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37598 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00011434932 58886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934352 3.56892 7.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58886 1 His-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434932 CCMSLIB00011434932 70648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934352 3.56892 7.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70648 1 His-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434932 CCMSLIB00005723372 500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93434 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_500 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93434 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_490 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93434 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_483 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93434 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_488 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93434 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_486 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93434 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_475 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93434 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_504 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013576125 70443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934326 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70443 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013641458 34700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934311 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34700 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 40300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934311 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40300 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 40336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934311 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40336 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 34635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934311 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34635 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 34965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934311 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34965 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00011432548 16418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934303 0.0 20.0 0.0 523.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16418 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432548 CCMSLIB00011432548 16351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934303 0.0 20.0 0.0 523.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16351 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432548 CCMSLIB00000479701 68959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9343 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68959 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00011435579 6438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934299 0.0 7.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6438 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00011435579 87029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934299 0.0 7.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87029 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00006413787 43437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934264 14.79176 6.0 0.0030059814 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43437 1 N~1~,N~4~-bis(3-aminopropyl)-1,4-butanediamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 203.22 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 1 Positive BMDMS-NP 203.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006413787 CCMSLIB00016349660 17507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934262 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17507 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 39723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934262 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39723 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 17506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934262 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17506 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 39722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934262 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39722 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 17510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934262 0.0 7.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17510 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00006121706 45492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934249 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45492 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00006121706 33838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.934249 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33838 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121706 CCMSLIB00013641423 50420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934238 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50420 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 80389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934238 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80389 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641510 61060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934231 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61060 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 61093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934231 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61093 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 60583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934231 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60583 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 61821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934231 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61821 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00005723372 16788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934209 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16788 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 16785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934209 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16785 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 16790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934209 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16790 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 16792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934209 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16792 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 16803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934209 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16803 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 16776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934209 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16776 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 16809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934209 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16809 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013576126 36 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934204 2.09288 8.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00013576530 71367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934202 0.0 10.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71367 1 Epicatechin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 291.086 290.079 1 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576530 CCMSLIB00013576281 52465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934179 0.0 10.0 0.0 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52465 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00005723372 54086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934173 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54086 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934173 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54074 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934173 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54090 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934173 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54069 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934173 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54072 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934173 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54061 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.934173 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54076 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00003137402 12375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934155 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12375 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576229 36557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93414 3.29544 19.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36557 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00005723372 41888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934115 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41888 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 41883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934115 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41883 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 41907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934115 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41907 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 41890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934115 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41890 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 41873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934115 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41873 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 41902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934115 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41902 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 41886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934115 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41886 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013576281 86729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.934092 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86729 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00006121696 40611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934081 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40611 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00013641458 74440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934075 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74440 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 52037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934075 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52037 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 51977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934075 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51977 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 73771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934075 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73771 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 73879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934075 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73879 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00010010642 60787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.934071 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60787 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 20726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.934071 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20726 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010113342 23871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.934056 0.0 7.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23871 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 23902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.934056 0.0 7.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23902 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010125664 7239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.934047 0.0 9.0 0.0 265.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7239 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1 CCCCCCCCC=CCCCCCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" 3 Positive BERKELEY-LAB 265.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-UHFFFAOYSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125664 CCMSLIB00010125664 7244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.934047 0.0 9.0 0.0 265.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7244 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1 CCCCCCCCC=CCCCCCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" 3 Positive BERKELEY-LAB 265.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-UHFFFAOYSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125664 CCMSLIB00005766958 2996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.933985 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2996 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006123928 28282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933959 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28282 1 (�)-alpha-Bisabolol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123928 CCMSLIB00000221715 68039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933958 5.66367 6.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68039 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00006121696 69296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93393 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69296 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00005723372 56233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933902 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56233 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 56235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933902 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56235 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 56248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933902 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56248 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 56244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933902 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56244 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 56231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933902 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56231 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 56220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933902 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56220 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 56228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933902 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56228 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013641458 37958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933881 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37958 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 46791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933881 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46791 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 37889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933881 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37889 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 46185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933881 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46185 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 46303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933881 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46303 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00011435579 10464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.933874 0.0 7.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10464 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00011435579 73071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933874 0.0 7.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73071 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00000578853 66347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933839 3.87076 7.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66347 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00006582169 18604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933834 0.0 20.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18604 1 Pro-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-26(33)30-14-4-5-24(30)27(34)35)20-7-8-21-19-16-25(32)23-15-18(31)10-12-29(23,3)22(19)11-13-28(20,21)2/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 CBUDWRGEUSIPLO-OPPBNAOESA-N CBUDWRGEUSIPLO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582169 CCMSLIB00013576753 37089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933831 2.41882 11.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37089 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576753 CCMSLIB00013641458 23914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933808 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23914 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 23864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933808 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23864 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 27 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933808 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933808 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_508 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933808 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_113 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00006402220 23975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933801 6.72016 12.0 0.0019836426 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23975 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.178 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402220 CCMSLIB00003138714 69970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.933794 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69970 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00006437754 5747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933775 0.0 13.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5747 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00000567923 38210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933772 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38210 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00013576281 23654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933748 0.0 6.0 0.0 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23654 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00005464868 65823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.933729 2.61621 16.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65823 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-NSYKHXCCSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464868 CCMSLIB00012345748 59471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933707 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59471 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 59422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933707 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59422 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 59426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933707 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59426 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 59411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933707 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59411 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 59463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933707 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59463 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 59413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933707 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59413 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00016339595 3827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933689 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3827 1 Candidate Histidine-C6:0 (delta mass:98.0727) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339595 CCMSLIB00016339595 4004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933689 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4004 1 Candidate Histidine-C6:0 (delta mass:98.0727) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339595 CCMSLIB00016339595 66970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933689 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66970 1 Candidate Histidine-C6:0 (delta mass:98.0727) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339595 CCMSLIB00016339595 67067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933689 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67067 1 Candidate Histidine-C6:0 (delta mass:98.0727) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339595 CCMSLIB00016339595 3659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933689 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3659 1 Candidate Histidine-C6:0 (delta mass:98.0727) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339595 CCMSLIB00012728813 42728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933689 4.74774 7.0 0.0010070801 212.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42728 1 """1,3-Diphenylguanidine""" ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 212.118 211.111 1 102-06-7 c1ccc(cc1)NC(=N)Nc2ccccc2 OWRCNXZUPFZXOS-UHFFFAOYSA-N 1 Positive ECRFS_DB 212.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728813 CCMSLIB00016339595 67160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933689 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67160 1 Candidate Histidine-C6:0 (delta mass:98.0727) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339595 CCMSLIB00006582696 84334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.933684 0.0 15.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84334 1 Lys-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@@H](CCCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-24(34)32-23(28(37)38)6-4-5-15-31)19-8-9-20-25-21(12-14-29(19,20)2)30(3)13-11-18(33)16-22(30)26(35)27(25)36/h17-23,25-27,33,35-36H,4-16,31H2,1-3H3,(H,32,34)(H,37,38)/t17-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 LUWMRRZFTCISAM-JKRYSCAJSA-N LUWMRRZFTCISAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582696 CCMSLIB00006680124 33267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93367 0.0 19.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33267 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006124013 40485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933665 0.0 9.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40485 1 (.+/-.)-trans-Nerolidol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H26O FQTLCLSUCSAZDY-SDNWHVSQSA-N FQTLCLSUCSAZDY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids|Monoterpenoids Acyclic monoterpenoids|Farnesane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124013 CCMSLIB00005723372 30068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933664 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30068 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 30058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933664 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30058 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 30041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933664 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30041 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 30072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933664 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30072 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 30051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933664 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30051 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 30056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933664 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30056 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 30054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933664 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30054 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00011435154 6164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933648 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6164 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 69001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933648 0.0 9.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69001 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00005723372 36846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933626 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36846 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 36859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933626 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36859 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 36844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933626 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36844 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 36831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933626 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36831 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 36848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933626 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36848 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 36841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933626 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36841 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 36863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933626 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36863 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 83950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933623 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83950 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 83934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933623 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83934 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 83945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933623 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83945 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 83932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933623 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83932 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 83927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933623 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83927 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 83915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933623 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83915 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 83930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933623 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83930 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00010104712 24946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933604 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24946 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104712 CCMSLIB00013576307 46474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933599 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46474 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00005723372 52556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933582 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52556 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 52566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933582 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52566 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 52569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933582 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52569 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 52571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933582 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52571 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 52590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933582 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52590 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 52573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933582 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52573 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 52584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933582 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52584 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016212562 55338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933546 3.71383 9.0 0.0010070801 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55338 1 estrone [CCS=166.1021728515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 271.17 270.162 1 OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 271.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H22O2 DNXHEGUUPJUMQT-CBZIJGRNSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212562 CCMSLIB00012374186 24376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933509 3.47133 7.0 0.0010070801 290.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24376 1 3-(1H-imidazol-5-yl)-2-(4-methoxybenzamido)propanoic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 290.114 289.106 1 COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1 InChI=1S/C14H15N3O4/c1-21-11-4-2-9(3-5-11)13(18)17-12(14(19)20)6-10-7-15-8-16-10/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20) LMLSSYWZBJKKEA-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 290.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H15N3O4 LMLSSYWZBJKKEA-UHFFFAOYSA-N LMLSSYWZBJKKEA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012374186 CCMSLIB00013641423 6357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933503 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6357 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 87077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.933503 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87077 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00011435460 46095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933495 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46095 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00013940615 5631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933495 0.0 10.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5631 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00013576281 36558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933476 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36558 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00005723372 37982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933468 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37982 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933468 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37962 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933468 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37947 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933468 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37958 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933468 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37988 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933468 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37965 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933468 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37968 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 53414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933466 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53414 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 53404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933466 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53404 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 53397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933466 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53397 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 53419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933466 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53419 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 53388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933466 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53388 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 53402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933466 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53402 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 53400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933466 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53400 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013576436 39707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93346 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39707 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00013576436 39713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93346 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39713 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00013641423 61320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933457 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61320 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 13248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933457 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13248 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00005766958 36474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.933425 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36474 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016212487 59817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933388 4.02599 7.0 0.0010070801 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59817 1 4-methoxycinnamic-acid_2-amino-2-methyl-1-propanol [CCS=162.75865173339844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 250.145 249.137 1 COc1ccc(C=CC(=O)OCC(C)(C)N)cc1 InChI=1S/C14H19NO3/c1-14(2,15)10-18-13(16)9-6-11-4-7-12(17-3)8-5-11/h4-9H,10,15H2,1-3H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 250.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 FTYNNKNVOQUWIH-UHFFFAOYSA-N FTYNNKNVOQUWIH Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212487 CCMSLIB00005723372 62619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933373 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62619 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933373 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62622 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933373 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62637 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933373 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62625 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933373 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62615 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933373 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62604 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933373 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62643 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933354 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49450 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933354 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49472 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933354 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49443 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933354 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49466 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933354 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49433 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933354 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49447 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933354 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49453 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00010010636 6129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933344 3.56892 8.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6129 1 His-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-SILVER Silver C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010636 CCMSLIB00010010636 86641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.933344 3.56892 8.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86641 1 His-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-SILVER Silver C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010636 CCMSLIB00010122665 824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933337 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_824 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006582200 29036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.933288 0.0 16.0 0.0 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29036 1 Gln-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582200 CCMSLIB00013576344 73729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933275 3.22246 12.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73729 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576344 CCMSLIB00005788126 5976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933275 0.0 16.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5976 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00012336920 54835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.933239 6.91799 8.0 0.0029907227 432.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54835 1 glycodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 432.311 449.314 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 WVULKSPCQVQLCU-BUXLTGKBSA-N 1 Positive MSNLIB-POSITIVE 432.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012336920 CCMSLIB00006121702 49984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933198 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49984 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121702 CCMSLIB00013045569 44210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933185 0.0 8.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44210 1 (+)-catechin ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 291.086 290.079 1 Oc1cc(O)c2C[C@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 PFTAWBLQPZVEMU-DZGCQCFKSA-N 1 Positive MSNLIB-POSITIVE 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013045569 CCMSLIB00016339580 34048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93316 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34048 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93316 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45067 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 34639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93316 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34639 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 33896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93316 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33896 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 33905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93316 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33905 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93316 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45205 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 34547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93316 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34547 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93316 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45147 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 44871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93316 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44871 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 44867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93316 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44867 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 44791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93316 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44791 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 44786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93316 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44786 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 34039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93316 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34039 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 34394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93316 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34394 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00010010623 80000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933155 3.22117 11.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80000 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 80431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933155 3.22117 11.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80431 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 19123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933155 3.22117 11.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19123 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 18365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933155 3.22117 11.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18365 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 19171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933155 3.22117 11.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19171 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 80464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933155 3.22117 11.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80464 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00013641458 76082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933151 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76082 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 76021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933151 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76021 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 76267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933151 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76267 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 75980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933151 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75980 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00005723372 37442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933133 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37442 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933133 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37465 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933133 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37438 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933133 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37445 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933133 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37448 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933133 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37459 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 37427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.933133 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37427 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006578279 46995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933126 14.79176 6.0 0.0030059814 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46995 1 N~1~,N~4~-bis(3-aminopropyl)-1,4-butanediamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 203.22 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 1 Positive BMDMS-NP 203.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006578279 CCMSLIB00006582267 44221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933115 1.76356 18.0 0.0010375977 588.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44221 1 LDOPA-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 588.353 587.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C(O)=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO8/c1-17(4-9-29(40)34-24(31(41)42)12-18-5-8-25(36)26(37)13-18)21-6-7-22-30-23(16-28(39)33(21,22)3)32(2)11-10-20(35)14-19(32)15-27(30)38/h5,8,13,17,19-24,27-28,30,35-39H,4,6-7,9-12,14-16H2,1-3H3,(H,34,40)(H,41,42)/t17-,19+,20-,21-,22+,23+,24?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 588.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO8 BKUPZHCMTLXWET-FWDQAVKXSA-N BKUPZHCMTLXWET Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582267 CCMSLIB00006582267 43934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933115 1.76356 18.0 0.0010375977 588.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43934 1 LDOPA-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 588.353 587.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C(O)=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO8/c1-17(4-9-29(40)34-24(31(41)42)12-18-5-8-25(36)26(37)13-18)21-6-7-22-30-23(16-28(39)33(21,22)3)32(2)11-10-20(35)14-19(32)15-27(30)38/h5,8,13,17,19-24,27-28,30,35-39H,4,6-7,9-12,14-16H2,1-3H3,(H,34,40)(H,41,42)/t17-,19+,20-,21-,22+,23+,24?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 588.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO8 BKUPZHCMTLXWET-FWDQAVKXSA-N BKUPZHCMTLXWET Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582267 CCMSLIB00003137138 27348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933081 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27348 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00005435503 85881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933051 2.68347 15.0 0.0010070801 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85881 1 chenodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 474-25-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17+,18-,19-,20+,22-,23?,24?/m0/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435503 CCMSLIB00003137372 70845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.933044 0.0 8.0 0.0 213.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70845 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 213.148 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 213.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137372 CCMSLIB00006582252 80453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93304 0.0 17.0 0.0 524.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80453 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582252 CCMSLIB00000221715 44202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.933033 5.66367 6.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44202 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00003135123 16209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93302 2.57378 18.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16209 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00013576481 68421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.933 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68421 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00005723372 19296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932988 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19296 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 19277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932988 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19277 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 19273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932988 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19273 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 19268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932988 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19268 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 19257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932988 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19257 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 19303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932988 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19303 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 19281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932988 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19281 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 74166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932985 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74166 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 74151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932985 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74151 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 74138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932985 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74138 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 74147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932985 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74147 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 74174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932985 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74174 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 74126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932985 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74126 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 74143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932985 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74143 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00000221715 48430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932981 5.66367 6.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48430 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00016339580 18898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932971 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18898 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 19474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932971 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19474 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 77837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932971 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77837 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932971 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18738 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 19384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932971 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19384 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932971 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18904 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 19223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932971 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19223 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932971 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18748 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 77960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932971 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77960 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 77589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932971 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77589 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 77582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932971 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77582 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 77913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932971 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77913 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 77668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932971 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77668 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 77663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932971 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77663 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00000479747 30960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932969 49.44086 7.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30960 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00013576718 77547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932953 1.59788 9.0 0.0009765625 611.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77547 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00005723372 64395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93294 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64395 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93294 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64409 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93294 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64399 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93294 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64397 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93294 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64414 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93294 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64384 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93294 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64392 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00011432457 17417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932931 2.25117 6.0 0.0010070801 447.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17417 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 447.358 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 447.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432457 CCMSLIB00006582503 84809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932904 1.92017 16.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84809 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582503 CCMSLIB00006582503 84813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932904 1.92017 16.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84813 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582503 CCMSLIB00006582503 84548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932904 1.92017 16.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84548 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582503 CCMSLIB00006582503 84805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932904 1.92017 16.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84805 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582503 CCMSLIB00006582503 84552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932904 1.92017 16.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84552 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582503 CCMSLIB00006582503 84544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932904 1.92017 16.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84544 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582503 CCMSLIB00010010642 82177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932896 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82177 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 87950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932896 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87950 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00013641458 31881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932889 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31881 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 19744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932889 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19744 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 19775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932889 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19775 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 32136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932889 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32136 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00005723372 87479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932887 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87479 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932887 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87460 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932887 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87448 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932887 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87474 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932887 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87464 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932887 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87457 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932887 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87462 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00010010623 2470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93287 3.22117 10.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2470 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 2481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93287 3.22117 10.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2481 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 2292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93287 3.22117 10.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2292 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 84392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93287 3.22117 10.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84392 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 84389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93287 3.22117 10.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84389 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 84312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93287 3.22117 10.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84312 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00013641458 9279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932869 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9279 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 30581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932869 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30581 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 8657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932869 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8657 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 8768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932869 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8768 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 30519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932869 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30519 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00005435561 5378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.932866 3.90117 19.0 0.0020141602 516.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5378 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 516.297 515.292 1 ?81-24-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 1 Positive BILELIB19 516.297 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435561 CCMSLIB00003139133 60682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932864 4.65292 15.0 0.0019836426 426.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60682 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00006582280 56052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932852 1.98891 17.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56052 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 56766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932852 1.98891 17.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56766 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 56063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932852 1.98891 17.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56063 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 56756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932852 1.98891 17.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56756 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 56135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932852 1.98891 17.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56135 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 56819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932852 1.98891 17.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56819 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00010010642 51040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932846 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51040 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 79265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932846 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79265 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00006114729 75239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932835 0.0 9.0 0.0 239.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75239 1 (E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 239.091 0.0 1 COc1cc(cc(c1OC)OC)/C=C/C(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 239.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114729 CCMSLIB00013576591 64425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932813 1.55448 15.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64425 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013641458 20930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93281 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20930 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 20990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93281 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20990 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 61842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93281 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61842 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 61208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93281 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61208 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 61313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93281 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61313 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 77997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932805 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77997 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 78065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932805 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78065 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 19655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932805 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19655 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 20200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932805 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20200 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 19537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932805 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19537 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00005723372 51118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932801 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51118 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 51125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932801 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51125 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 51123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932801 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51123 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 51136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932801 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51136 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 51109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932801 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51109 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 51141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932801 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51141 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 51121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932801 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51121 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016211983 87429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932705 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87429 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00010107223 71332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932703 0.0 7.0 0.0 189.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71332 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1 O=C(O)CCCCCCCC(=O)O """InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)""" 3 Positive BERKELEY-LAB 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N BDJRBEYXGGNYIS Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107223 CCMSLIB00016340270 48364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9327 0.0 8.0 0.0 308.186 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48364 1 Candidate Tyrosine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 308.186 308.186 0 CCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-16(20)18-15(17(21)22)12-13-8-10-14(19)11-9-13/h8-11,15,19H,2-7,12H2,1H3,(H,18,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 308.186 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO4 CNDGPTOBKYTGSG-UHFFFAOYSA-N CNDGPTOBKYTGSG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340270 CCMSLIB00016340270 82258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9327 0.0 8.0 0.0 308.186 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82258 1 Candidate Tyrosine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 308.186 308.186 0 CCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-16(20)18-15(17(21)22)12-13-8-10-14(19)11-9-13/h8-11,15,19H,2-7,12H2,1H3,(H,18,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 308.186 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H25NO4 CNDGPTOBKYTGSG-UHFFFAOYSA-N CNDGPTOBKYTGSG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340270 CCMSLIB00013576718 54 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932691 1.69775 11.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00005766805 82838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932674 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82838 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006121696 76279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932668 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76279 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00005736064 14518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932664 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14518 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00016211529 2550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932646 2.08038 6.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2550 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 77387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932646 2.08038 6.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77387 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00011435154 86976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932632 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86976 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 53666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932632 0.0 10.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53666 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011436420 87441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932621 0.0 6.0 0.0 481.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87441 1 tryptamine-C22:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 481.415 480.408 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCCCCC=CCCCCCCCC InChI=1S/C32H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h9-10,21-24,28,34H,2-8,11-20,25-27H2,1H3,(H,33,35) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 481.415 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H52N2O KRDPMGYHYIXIEY-UHFFFAOYSA-N KRDPMGYHYIXIEY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436420 CCMSLIB00005435823 43297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932603 0.0 18.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43297 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 43277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932603 0.0 18.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43277 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 43296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932603 0.0 18.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43296 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 43274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932603 0.0 18.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43274 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 43265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932603 0.0 18.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43265 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 43275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932603 0.0 18.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43275 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 43266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932603 0.0 18.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43266 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 43276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932603 0.0 18.0 0.0 628.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43276 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00013576378 50991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932587 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50991 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010120445 48409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932586 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48409 1 DEHP CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 391.284 0.0 1 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120445 CCMSLIB00006582755 31513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932582 5.3319 15.0 0.0030517578 572.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31513 1 Tyr-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-JEDQFPGTSA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582755 CCMSLIB00010116559 38629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932564 0.0 6.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38629 1 naringenin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 273.076 0.0 1 O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 """InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2""" 3 Positive BERKELEY-LAB 273.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116559 CCMSLIB00016339516 33975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932561 4.33866 7.0 0.0010070801 232.119 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33975 1 Candidate Aspartic acid-C6:0 (delta mass:98.0728) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 232.118 232.118 0 CCCCCC(=O)NC(CC(=O)O)C(=O)O InChI=1S/C10H17NO5/c1-2-3-4-5-8(12)11-7(10(15)16)6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 232.118 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO5 UPERFSOMCPBFSD-UHFFFAOYSA-N UPERFSOMCPBFSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339516 CCMSLIB00006121696 70457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932544 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70457 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00016339701 684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932532 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_684 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 68468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932532 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68468 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 68317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932532 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68317 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932532 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_722 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016211529 38169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932525 2.08038 6.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38169 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00016211529 27627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932525 2.08038 6.0 0.0009765625 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27627 1 Tryptamine_C21:0 [CCS=237.5700225830078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 469.416 468.409 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 1 Positive GNPS-ION-MOBILITY-LIBRARY 469.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211529 CCMSLIB00006121702 12597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932508 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12597 1 Tryptamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121702 CCMSLIB00013641458 75779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932505 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75779 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 31636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932505 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31636 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 32198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932505 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32198 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 31740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932505 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31740 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 75722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932505 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75722 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00006582462 80944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932498 1.68553 18.0 0.0009765625 579.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80944 1 Trp-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])C[C@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O5/c1-20(8-11-32(40)37-30(33(41)42)16-21-19-36-29-7-5-4-6-23(21)29)25-9-10-26-24-18-31(39)28-17-22(38)12-14-35(28,3)27(24)13-15-34(25,26)2/h4-7,19-20,22,24-28,30-31,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22-,24+,25-,26+,27+,28+,30?,31+,34-,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CANKROYVEPINSI-FDSYGUPGSA-N CANKROYVEPINSI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582462 CCMSLIB00006124254 31908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932492 0.0 6.0 0.0 159.051 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31908 1 Allantoin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 159.051 0.0 1 C1(C(=NC(=N1)O)O)NC(=N)O InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) 1 Positive BIRMINGHAM-UHPLC-MS-POS 159.051 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6N4O3 POJWUDADGALRAB-UHFFFAOYSA-N POJWUDADGALRAB Organoheterocyclic compounds Azoles Imidazoles mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124254 CCMSLIB00013641423 3055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932489 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3055 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 43861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932489 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43861 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00010103137 48724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932471 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48724 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00016211545 6238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932461 4.06111 7.0 0.0019836426 488.446 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6238 1 tyramine_tetracosanoic_acid [CCS=244.5403289794922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 488.448 487.44 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 488.448 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211545 CCMSLIB00016211545 69066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932461 4.06111 7.0 0.0019836426 488.446 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69066 1 tyramine_tetracosanoic_acid [CCS=244.5403289794922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 488.448 487.44 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 488.448 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211545 CCMSLIB00013576110 64313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932456 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64313 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 64308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932456 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64308 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00005464868 65822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932422 2.61621 16.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65822 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-NSYKHXCCSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464868 CCMSLIB00005885081 13074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932417 0.0 7.0 0.0 176.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13074 1 Citruline - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 176.103 0.0 1 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 1 Positive GNPS-LIBRARY 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N RHGKLRLOHDJJDR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885081 CCMSLIB00010103136 52548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932387 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52548 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00012176429 34279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932383 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34279 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00011435460 84081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93236 0.0 7.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84081 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 15160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93236 0.0 7.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15160 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00013641510 66450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932356 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66450 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 66651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932356 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66651 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 67196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932356 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67196 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 66643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932356 0.0 11.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66643 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00006582358 21919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932339 4.27199 17.0 0.0019836426 464.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21919 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582358 CCMSLIB00005723372 33116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932337 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33116 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 33124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932337 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33124 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 33139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932337 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33139 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 33147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932337 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33147 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 33120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932337 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33120 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 33099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932337 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33099 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 33111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932337 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33111 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016339327 55070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932295 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55070 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 25079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932295 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25079 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 25129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932295 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25129 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 24627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932295 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24627 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 25043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932295 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25043 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 55094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932295 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55094 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 54845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932295 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54845 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 55124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932295 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55124 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 55073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932295 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55073 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 25217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932295 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25217 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 55037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932295 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55037 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 55173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932295 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55173 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 25040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932295 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25040 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 24967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932295 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24967 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00013576125 43269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93229 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43269 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00011432509 16408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932266 0.0 24.0 0.0 593.5 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16408 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00016211983 49979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932255 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49979 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00005464463 84236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932255 0.0 9.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84236 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00016212542 74388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93225 0.0 10.0 0.0 381.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74388 1 6,6'-dithiodinicatinic-acid_1,2-butanediol [CCS=191.46182250976562] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 381.058 380.05 1 CCC(O)COC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1 InChI=1S/C16H16N2O5S2/c1-2-12(19)9-23-16(22)11-4-6-14(18-8-11)25-24-13-5-3-10(7-17-13)15(20)21/h3-8,12,19H,2,9H2,1H3,(H,20,21) 1 Positive GNPS-ION-MOBILITY-LIBRARY 381.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H16N2O5S2 ZPZWOWOPKBXVBE-UHFFFAOYSA-N ZPZWOWOPKBXVBE Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212542 CCMSLIB00016339730 66437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93225 0.0 6.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66437 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 26523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93225 0.0 6.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26523 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 66406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93225 0.0 6.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66406 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 26408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93225 0.0 6.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26408 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016212542 38605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93225 0.0 10.0 0.0 381.058 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38605 1 6,6'-dithiodinicatinic-acid_1,2-butanediol [CCS=191.46182250976562] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 381.058 380.05 1 CCC(O)COC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1 InChI=1S/C16H16N2O5S2/c1-2-12(19)9-23-16(22)11-4-6-14(18-8-11)25-24-13-5-3-10(7-17-13)15(20)21/h3-8,12,19H,2,9H2,1H3,(H,20,21) 1 Positive GNPS-ION-MOBILITY-LIBRARY 381.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H16N2O5S2 ZPZWOWOPKBXVBE-UHFFFAOYSA-N ZPZWOWOPKBXVBE Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212542 CCMSLIB00005723372 86630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932249 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86630 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 86625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932249 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86625 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 86608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932249 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86608 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 86599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932249 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86599 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 86611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932249 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86611 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 86613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932249 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86613 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 86615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932249 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86615 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016212467 45345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932235 0.0 12.0 0.0 425.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45345 1 trans-cinnamic-acid_cinchonine [CCS=210.4109344482422] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 425.223 424.215 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/c1ccccc1)c1ccnc2ccccc12 InChI=1S/C28H28N2O2/c1-2-21-19-30-17-15-22(21)18-26(30)28(24-14-16-29-25-11-7-6-10-23(24)25)32-27(31)13-12-20-8-4-3-5-9-20/h2-14,16,21-22,26,28H,1,15,17-19H2/b13-12+/t21-,22-,26-,28-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 425.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28N2O2 YYSHDILSTXGBCT-YXFOYPEUSA-N YYSHDILSTXGBCT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212467 CCMSLIB00006120162 40270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932224 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40270 1 L-(+)-Arginine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 175.119 0.0 1 C(C[C@@H](C(=O)O)N)CNC(=N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006120162 CCMSLIB00016341057 1233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.93221 0.0 6.0 0.0 404.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1233 1 Candidate Tyramine-C18:0 (delta mass:266.2612) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 404.353 404.353 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h18-21,28H,2-17,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 404.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H45NO2 QHHRVLFFENMBCJ-UHFFFAOYSA-N QHHRVLFFENMBCJ Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341057 CCMSLIB00016339569 19382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932203 0.0 9.0 0.0 245.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19382 1 Candidate Glutamine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.15 245.15 0 CCCCCC(=O)NC(CCC(N)=O)C(=O)O InChI=1S/C11H20N2O4/c1-2-3-4-5-10(15)13-8(11(16)17)6-7-9(12)14/h8H,2-7H2,1H3,(H2,12,14)(H,13,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N2O4 NONGMLDQXRDGIT-UHFFFAOYSA-N NONGMLDQXRDGIT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339569 CCMSLIB00016339569 19388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932203 0.0 9.0 0.0 245.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19388 1 Candidate Glutamine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 245.15 245.15 0 CCCCCC(=O)NC(CCC(N)=O)C(=O)O InChI=1S/C11H20N2O4/c1-2-3-4-5-10(15)13-8(11(16)17)6-7-9(12)14/h8H,2-7H2,1H3,(H2,12,14)(H,13,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 245.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N2O4 NONGMLDQXRDGIT-UHFFFAOYSA-N NONGMLDQXRDGIT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339569 CCMSLIB00005435822 22918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932199 1.47761 21.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22918 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 22957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932199 1.47761 21.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22957 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00013583465 85336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932195 0.0 15.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85336 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00006582190 55978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932194 0.0 16.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55978 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00006582190 56719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932194 0.0 16.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56719 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00006582190 56160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932194 0.0 16.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56160 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00006582190 56003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.932194 0.0 16.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56003 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00006582190 56836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932194 0.0 16.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56836 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00006582190 56705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932194 0.0 16.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56705 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00010011506 38128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93219 2.41917 7.0 0.0010070801 416.292 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38128 1 His-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 416.291 415.283 1 O=C(NC(CC1=NC=CN1)C(O)=O)CCCCC=CCC=CCC=CCCCCC InChI=1S/C24H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-21(24(29)30)20-22-25-18-19-26-22/h6-7,9-10,12-13,18-19,21H,2-5,8,11,14-17,20H2,1H3,(H,25,26)(H,27,28)(H,29,30) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 416.291 UPDATE-SINGLE-ANNOTATED-SILVER Silver C24H37N3O3 AISTUPVDUOVGJI-UHFFFAOYSA-N AISTUPVDUOVGJI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011506 CCMSLIB00010011506 27549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93219 2.41917 7.0 0.0010070801 416.292 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27549 1 His-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 416.291 415.283 1 O=C(NC(CC1=NC=CN1)C(O)=O)CCCCC=CCC=CCC=CCCCCC InChI=1S/C24H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-21(24(29)30)20-22-25-18-19-26-22/h6-7,9-10,12-13,18-19,21H,2-5,8,11,14-17,20H2,1H3,(H,25,26)(H,27,28)(H,29,30) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 416.291 UPDATE-SINGLE-ANNOTATED-SILVER Silver C24H37N3O3 AISTUPVDUOVGJI-UHFFFAOYSA-N AISTUPVDUOVGJI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011506 CCMSLIB00006682188 48062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932181 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48062 1 INDOLE-3-BUTYRIC ACID ESI qTof isolated MoNA MoNA:MoNA032821 M+H 204.102 0.0 1 C1=CC2=C(C=C1)NC=C2CCCC(=O)O """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 positive MONA 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006682188 CCMSLIB00006680056 23503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932172 2.09421 20.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23503 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680056 CCMSLIB00005435823 26864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932156 1.55455 17.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26864 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 26859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932156 1.55455 17.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26859 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 26869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932156 1.55455 17.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26869 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 26867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932156 1.55455 17.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26867 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 26856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932156 1.55455 17.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26856 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 26865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932156 1.55455 17.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26865 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 26855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932156 1.55455 17.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26855 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 26860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932156 1.55455 17.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26860 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 26866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932156 1.55455 17.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26866 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 26861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932156 1.55455 17.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26861 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 26862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932156 1.55455 17.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26862 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 26868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932156 1.55455 17.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26868 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00003135123 65961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93215 0.0 17.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65961 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00003135123 34809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93215 0.0 17.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34809 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00012176430 63758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932105 0.0 7.0 0.0 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63758 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00005723372 61270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932084 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61270 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932084 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61241 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932084 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61245 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932084 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61225 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932084 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61236 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932084 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61263 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932084 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61249 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005435561 80547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932062 3.90117 16.0 0.0020141602 516.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80547 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 516.297 515.292 1 ?81-24-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 1 Positive BILELIB19 516.297 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435561 CCMSLIB00016340153 80436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932023 0.0 8.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80436 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 19128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932023 0.0 8.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19128 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 18778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932023 0.0 8.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18778 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 18872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.932023 0.0 8.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18872 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 80240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932023 0.0 8.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80240 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 80292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.932023 0.0 8.0 0.0 280.155 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80292 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00005788126 69099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932018 2.61622 17.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69099 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00003137028 27174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932015 0.0 8.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27174 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00006114729 38841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.932001 0.0 9.0 0.0 239.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38841 1 (E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 239.091 0.0 1 COc1cc(cc(c1OC)OC)/C=C/C(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 239.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114729 CCMSLIB00006114729 82619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.932001 0.0 9.0 0.0 239.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82619 1 (E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 239.091 0.0 1 COc1cc(cc(c1OC)OC)/C=C/C(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 239.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114729 CCMSLIB00006114729 82618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931994 0.0 9.0 0.0 239.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82618 1 (E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 239.091 0.0 1 COc1cc(cc(c1OC)OC)/C=C/C(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 239.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114729 CCMSLIB00006114729 38840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931994 0.0 9.0 0.0 239.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38840 1 (E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 239.091 0.0 1 COc1cc(cc(c1OC)OC)/C=C/C(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 239.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114729 CCMSLIB00016340472 53494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931959 2.89181 6.0 0.0010070801 348.254 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53494 1 Candidate Phenylalanine-C12:0 (delta mass:182.167) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 348.253 348.253 0 CCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 348.253 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H33NO3 RKQUHHNIJVGMIG-UHFFFAOYSA-N RKQUHHNIJVGMIG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340472 CCMSLIB00016340402 49840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931955 3.01339 8.0 0.0010070801 334.201 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49840 1 Candidate Tyrosine-C10:1 (delta mass:152.1203) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 334.202 334.202 0 CCCCCCCC=CC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C19H27NO4/c1-2-3-4-5-6-7-8-9-18(22)20-17(19(23)24)14-15-10-12-16(21)13-11-15/h8-13,17,21H,2-7,14H2,1H3,(H,20,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 334.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H27NO4 YMOGWMNRQWJDSN-UHFFFAOYSA-N YMOGWMNRQWJDSN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340402 CCMSLIB00013576378 53773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931953 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53773 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016340264 46288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93195 0.0 7.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46288 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 47008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93195 0.0 7.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_47008 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 30510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93195 0.0 7.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30510 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00005788126 5326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931949 2.61622 16.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5326 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00011434818 19339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931929 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19339 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00010118797 21989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931915 4.53411 6.0 0.0010070801 222.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21989 1 ethyl 2-[(3-methylphenyl)carbonylamino]acetate CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 222.112 0.0 1 CCOC(=O)CN=C(O)c1cccc(C)c1 """InChI=1S/C12H15NO3/c1-3-16-11(14)8-13-12(15)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H,13,15)""" 3 Positive BERKELEY-LAB 222.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H15NO3 DKGJZABVHWZXTM-UHFFFAOYSA-N DKGJZABVHWZXTM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118797 CCMSLIB00010121750 38860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931914 14.91314 6.0 0.006011963 403.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38860 1 """(2E)-N-{[(4-methoxyphenyl)amino]thioxomethyl}-3-(3,4,5-trimethoxyphenyl)prop-2 -enamide CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 403.132 0.0 1 COc1ccc(NC(=S)N=C(O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 """InChI=1S/C20H22N2O5S/c1-24-15-8-6-14(7-9-15)21-20(28)22-18(23)10-5-13-11-16(25-2)19(27-4)17(12-13)26-3/h5-12H,1-4H3,(H2,21,22,23,28)/b10-5+""" 3 Positive BERKELEY-LAB 403.132 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H22N2O5S VUGRMQHRMVCMQQ-UHFFFAOYSA-N VUGRMQHRMVCMQQ Benzenoids Benzene and substituted derivatives N-phenylthioureas Phenylpropanoids (C6-C3) Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121750 CCMSLIB00010121750 82655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931914 14.91314 6.0 0.006011963 403.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82655 1 """(2E)-N-{[(4-methoxyphenyl)amino]thioxomethyl}-3-(3,4,5-trimethoxyphenyl)prop-2 -enamide CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 403.132 0.0 1 COc1ccc(NC(=S)N=C(O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 """InChI=1S/C20H22N2O5S/c1-24-15-8-6-14(7-9-15)21-20(28)22-18(23)10-5-13-11-16(25-2)19(27-4)17(12-13)26-3/h5-12H,1-4H3,(H2,21,22,23,28)/b10-5+""" 3 Positive BERKELEY-LAB 403.132 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H22N2O5S VUGRMQHRMVCMQQ-UHFFFAOYSA-N VUGRMQHRMVCMQQ Benzenoids Benzene and substituted derivatives N-phenylthioureas Phenylpropanoids (C6-C3) Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121750 CCMSLIB00010104885 21941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931911 0.0 6.0 0.0 300.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21941 1 """(3,4-dimethoxyphenyl)-N-(6-ethyl-2-methylphenyl)carboxamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 300.159 0.0 1 CCc1cccc(C)c1N=C(O)c1ccc(OC)c(OC)c1 """InChI=1S/C18H21NO3/c1-5-13-8-6-7-12(2)17(13)19-18(20)14-9-10-15(21-3)16(11-14)22-4/h6-11H,5H2,1-4H3,(H,19,20)""" 3 Positive BERKELEY-LAB 300.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H21NO3 BWFSLFAIZRXQIP-UHFFFAOYSA-N BWFSLFAIZRXQIP Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104885 CCMSLIB00010104885 21892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931911 0.0 6.0 0.0 300.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21892 1 """(3,4-dimethoxyphenyl)-N-(6-ethyl-2-methylphenyl)carboxamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 300.159 0.0 1 CCc1cccc(C)c1N=C(O)c1ccc(OC)c(OC)c1 """InChI=1S/C18H21NO3/c1-5-13-8-6-7-12(2)17(13)19-18(20)14-9-10-15(21-3)16(11-14)22-4/h6-11H,5H2,1-4H3,(H,19,20)""" 3 Positive BERKELEY-LAB 300.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H21NO3 BWFSLFAIZRXQIP-UHFFFAOYSA-N BWFSLFAIZRXQIP Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104885 CCMSLIB00013641458 20851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93191 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20851 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 64210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93191 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64210 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 64575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93191 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64575 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 64283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.93191 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64283 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 20893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93191 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20893 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00005723372 71668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931907 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71668 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931907 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71659 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931907 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71669 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931907 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71666 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931907 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71670 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931907 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71681 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931907 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71683 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00011435579 77452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931904 0.0 7.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77452 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00016211983 20550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931904 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20550 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00011435579 2593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931904 0.0 7.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2593 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00016339749 23438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931877 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23438 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339749 CCMSLIB00016339749 42468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931877 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42468 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339749 CCMSLIB00016339749 42654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931877 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42654 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339749 CCMSLIB00016339749 22959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931877 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22959 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339749 CCMSLIB00013576194 20470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931868 0.0 8.0 0.0 198.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20470 1 fructose (known structural isomers: 6; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.097 180.063 1 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576194 CCMSLIB00013576194 20468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931868 0.0 8.0 0.0 198.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20468 1 fructose (known structural isomers: 6; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.097 180.063 1 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576194 CCMSLIB00011434818 36992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931864 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36992 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 53038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931864 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53038 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 53156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931864 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53156 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 37183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931864 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37183 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 37054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931864 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37054 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 53074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931864 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53074 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00016212075 64817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931857 2.51642 6.0 0.0010070801 400.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64817 1 4-ethynyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_Tryptamine [CCS=201.3759307861328] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 400.203 399.195 1 C#Cc1ccc(C(=O)N2CCCC(C(=O)NCCc3c[nH]c4ccccc34)C2)cc1 InChI=1S/C25H25N3O2/c1-2-18-9-11-19(12-10-18)25(30)28-15-5-6-21(17-28)24(29)26-14-13-20-16-27-23-8-4-3-7-22(20)23/h1,3-4,7-12,16,21,27H,5-6,13-15,17H2,(H,26,29) 1 Positive GNPS-ION-MOBILITY-LIBRARY 400.203 UPDATE-SINGLE-ANNOTATED-GOLD Gold CH4 BCWIRXMFEYFTPY-UHFFFAOYSA-N BCWIRXMFEYFTPY mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212075 CCMSLIB00013641510 24584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931839 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24584 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 24632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931839 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24632 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 25205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931839 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25205 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 25245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931839 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25245 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00016339695 87064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931828 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87064 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 6216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931828 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6216 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 86772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931828 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86772 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 6422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931828 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6422 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00006112915 48440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931822 2.16859 20.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48440 1 Glycochenodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112915 CCMSLIB00006413787 30571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931808 14.79176 6.0 0.0030059814 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30571 1 N~1~,N~4~-bis(3-aminopropyl)-1,4-butanediamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 203.22 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 1 Positive BMDMS-NP 203.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006413787 CCMSLIB00010010642 39546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931783 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39546 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 7594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931783 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7594 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00016341057 76110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931771 0.0 6.0 0.0 404.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76110 1 Candidate Tyramine-C18:0 (delta mass:266.2612) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 404.353 404.353 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h18-21,28H,2-17,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 404.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H45NO2 QHHRVLFFENMBCJ-UHFFFAOYSA-N QHHRVLFFENMBCJ Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341057 CCMSLIB00013576870 37783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931759 3.57617 8.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37783 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576870 CCMSLIB00016341151 30758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931757 2.35647 9.0 0.0010070801 427.367 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30758 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 46754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931757 2.35647 9.0 0.0010070801 427.367 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46754 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00013640959 58828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58828 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 70548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70548 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 58766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58766 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 58821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58821 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 70703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70703 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 58898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58898 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 70464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70464 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 70955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70955 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 70663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70663 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 58939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58939 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 70895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70895 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 71012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71012 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 70724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70724 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 58924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58924 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 70893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70893 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 70560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931742 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70560 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013641423 27634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931734 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27634 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 38173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931734 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38173 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00010109926 33851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931731 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33851 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005788126 62306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931728 0.0 16.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62306 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005723372 56668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931727 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56668 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 56699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931727 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56699 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 56694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931727 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56694 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 56677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931727 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56677 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 56680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931727 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56680 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 56682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931727 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56682 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 56684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931727 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56684 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00003139932 47871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931722 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47871 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 86121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931722 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86121 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00016341151 52240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931713 0.0 8.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52240 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 74216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931713 0.0 8.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74216 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00013576110 87803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931706 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87803 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 87806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931706 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87806 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00005723372 48322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931698 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48322 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931698 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48324 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931698 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48326 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931698 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48309 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931698 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48343 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931698 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48319 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931698 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48337 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013641458 68945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931679 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68945 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 68920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931679 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68920 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 6269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931679 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6269 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 6087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931679 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6087 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00006121792 22821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931666 5.13659 6.0 0.0010070801 196.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22821 1 Salicyluric acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 196.06 0.0 1 c1ccc(c(c1)C(=O)NCC(=O)O)O InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) 1 Positive BIRMINGHAM-UHPLC-MS-POS 196.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 ONJSZLXSECQROL-UHFFFAOYSA-N ONJSZLXSECQROL Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121792 CCMSLIB00005435823 22932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931645 3.20626 19.0 0.0020141602 628.194 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22932 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 22905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931645 3.20626 19.0 0.0020141602 628.194 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22905 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 22926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931645 3.20626 19.0 0.0020141602 628.194 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22926 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 22966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931645 3.20626 19.0 0.0020141602 628.194 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22966 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 22925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931645 3.20626 19.0 0.0020141602 628.194 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22925 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 22903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931645 3.20626 19.0 0.0020141602 628.194 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22903 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 22967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931645 3.20626 19.0 0.0020141602 628.194 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22967 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 22906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931645 3.20626 19.0 0.0020141602 628.194 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22906 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 22962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931645 3.20626 19.0 0.0020141602 628.194 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22962 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 22963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931645 3.20626 19.0 0.0020141602 628.194 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22963 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 22927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931645 3.20626 19.0 0.0020141602 628.194 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22927 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 22904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931645 3.20626 19.0 0.0020141602 628.194 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22904 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005723372 25036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931638 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25036 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 25039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931638 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25039 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 25041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931638 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25041 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 25054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931638 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25054 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 25059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931638 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25059 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 25043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931638 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25043 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 25025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931638 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25025 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006114729 82620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931633 0.0 9.0 0.0 239.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82620 1 (E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 239.091 0.0 1 COc1cc(cc(c1OC)OC)/C=C/C(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 239.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114729 CCMSLIB00006114729 38842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931633 0.0 9.0 0.0 239.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38842 1 (E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 239.091 0.0 1 COc1cc(cc(c1OC)OC)/C=C/C(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 239.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114729 CCMSLIB00005723372 10718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931604 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10718 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 10716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931604 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10716 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 10730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931604 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10730 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 10720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931604 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10720 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 10713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931604 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10713 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00011435999 8831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931604 0.0 7.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8831 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00005723372 10735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931604 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10735 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 10704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931604 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10704 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006121696 64477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931588 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64477 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00006680077 3078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931571 0.0 13.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3078 1 N-ACETYLNEURAMINATE ESI Orbitrap isolated MoNA MoNA:MoNA037098 M+H 310.113 0.0 1 C/C(=N/[C@@H]1[C@H](CC(C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O)/O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 positive MONA 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680077 CCMSLIB00013576281 54004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931561 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54004 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00005764095 65085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931536 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65085 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00005723372 78540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931517 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78540 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 78525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931517 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78525 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 78532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931517 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78532 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 78528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931517 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78528 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 78519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931517 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78519 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 78544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931517 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78544 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 78530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931517 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78530 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013576281 1110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931512 3.57617 7.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1110 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00000567923 35065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931503 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35065 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00003137324 76450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.9315 6.21221 6.0 0.0010070801 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76450 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1 541151 C[N+](C)(C)C[C@@H](CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00006121696 79315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931498 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79315 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00006582159 85485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931479 1.87298 15.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85485 1 Lys-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-27(35)32-25(28(36)37)6-4-5-15-31)21-8-9-22-20-17-26(34)24-16-19(33)11-13-30(24,3)23(20)12-14-29(21,22)2/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20+,21-,22+,23+,24+,25?,26+,29-,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 PSXNDKDLCZFVGQ-LEZDGWNJSA-N PSXNDKDLCZFVGQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582159 CCMSLIB00010106165 2674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931477 3.61024 6.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2674 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00006582212 3347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931465 3.74596 15.0 0.001953125 521.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3347 1 Lys-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582212 CCMSLIB00005723372 76237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931451 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76237 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 76230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931451 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76230 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 76235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931451 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76235 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 76253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931451 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76253 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 76248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931451 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76248 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 76221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931451 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76221 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 76233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931451 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76233 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006582286 23558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931406 0.0 20.0 0.0 510.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23558 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00005723372 61391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931399 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61391 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931399 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61378 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931399 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61374 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931399 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61376 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931399 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61396 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931399 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61361 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931399 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61371 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005768855 49732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931381 2.41882 11.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49732 1 Massbank:NA001116 Tomatidine ESI Hybrid FT Isolated Massbank Massbank M+H 416.352 0.0 1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1 1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 3 Positive MASSBANK 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768855 CCMSLIB00010121266 49667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931367 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49667 1 SYRINGALDEHYDE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121266 CCMSLIB00013576613 66834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931361 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66834 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576613 CCMSLIB00013576613 66833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931361 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66833 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576613 CCMSLIB00010109926 73309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93132 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73309 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00016338934 47153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931319 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47153 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 29457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931319 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29457 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 47224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931319 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47224 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 47120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931319 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47120 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 47228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931319 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47228 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 29394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931319 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29394 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 29610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931319 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29610 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 29605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931319 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29605 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00005723372 70716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931315 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70716 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 70696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931315 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70696 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 70690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931315 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70690 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 70693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931315 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70693 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 70686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931315 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70686 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 70710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931315 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70710 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 70677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931315 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70677 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93124 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66026 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93124 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66013 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93124 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66011 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93124 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65998 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93124 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66008 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93124 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66015 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93124 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66030 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006121696 37311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931205 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37311 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00003139133 80479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931204 0.0 17.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80479 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 18253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931204 0.0 17.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18253 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 19203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931204 0.0 17.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19203 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 79952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931204 0.0 17.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79952 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00013576834 48705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931193 0.0 11.0 0.0 279.232 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48705 1 gamma-Linolenic acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 279.232 278.225 1 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576834 CCMSLIB00016339580 68202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931188 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68202 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 68548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931188 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68548 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 68207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931188 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68207 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 29090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931188 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29090 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 68499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931188 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68499 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 29099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931188 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29099 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 28915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931188 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28915 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 28926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931188 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28926 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 29461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931188 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29461 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 68111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931188 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68111 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 29719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931188 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29719 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 68104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931188 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68104 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 68410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931188 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68410 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 29636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931188 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29636 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00005766958 66317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931182 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66317 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016211524 81477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931165 4.0865 8.0 0.0019836426 485.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81477 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00016211524 21392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.931165 4.0865 8.0 0.0019836426 485.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21392 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00003139932 72647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931131 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72647 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 10335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931131 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10335 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00016339580 83271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931128 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83271 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 15008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931128 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15008 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 83369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931128 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83369 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 15309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931128 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15309 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 83268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931128 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83268 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 83225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931128 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83225 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 83220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931128 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83220 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 15181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931128 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15181 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 15011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931128 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15011 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 83444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931128 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83444 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 14928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931128 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14928 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 83414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931128 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83414 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 14921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931128 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14921 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 15258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931128 4.05866 10.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15258 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00013641458 46400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931124 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46400 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 46260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931124 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46260 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 30493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931124 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30493 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 47018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931124 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_47018 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 30565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931124 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30565 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00010116398 32206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931123 0.0 9.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32206 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00003139779 23104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931088 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23104 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003139779 42729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931088 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42729 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00013641423 27702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931071 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27702 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013576378 65935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.931062 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65935 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00000569952 67847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931039 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67847 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00016211526 2068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.931032 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2068 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 58227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931032 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58227 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016341413 30329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.931007 0.0 6.0 0.0 516.442 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30329 1 Candidate Phenylalanine-C24:0 (delta mass:350.3555) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 516.442 516.442 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C33H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32(35)34-31(33(36)37)29-30-26-23-22-24-27-30/h22-24,26-27,31H,2-21,25,28-29H2,1H3,(H,34,35)(H,36,37) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 516.442 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C33H57NO3 KHBWFDXULWZQOV-UHFFFAOYSA-N KHBWFDXULWZQOV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341413 CCMSLIB00016341413 45905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.931007 0.0 6.0 0.0 516.442 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45905 1 Candidate Phenylalanine-C24:0 (delta mass:350.3555) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 516.442 516.442 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C33H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32(35)34-31(33(36)37)29-30-26-23-22-24-27-30/h22-24,26-27,31H,2-21,25,28-29H2,1H3,(H,34,35)(H,36,37) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 516.442 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C33H57NO3 KHBWFDXULWZQOV-UHFFFAOYSA-N KHBWFDXULWZQOV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341413 CCMSLIB00016339638 45471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930974 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45471 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 30127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930974 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30127 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 30086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930974 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30086 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 30448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930974 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30448 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 46185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930974 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46185 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 45393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930974 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45393 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00013641458 80516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930971 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80516 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 18104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930971 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18104 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 17463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930971 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17463 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 17333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930971 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17333 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 80595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930971 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80595 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00006582034 56059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930964 1.99686 15.0 0.0010070801 504.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56059 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.331 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 504.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582034 CCMSLIB00006582034 56048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930964 1.99686 15.0 0.0010070801 504.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56048 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.331 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 504.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582034 CCMSLIB00013583465 7153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93093 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7153 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00010109927 30076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930909 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30076 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109927 CCMSLIB00010109927 33551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930903 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33551 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109927 CCMSLIB00016211983 74172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930865 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74172 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00011434932 88042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930861 3.56892 7.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88042 1 His-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434932 CCMSLIB00011434932 82210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930861 3.56892 7.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82210 1 His-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434932 CCMSLIB00005723372 84001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930848 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84001 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 83989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930848 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83989 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 84005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930848 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84005 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 84016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930848 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84016 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 84020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930848 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84020 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 83998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930848 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83998 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 84003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930848 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84003 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016339701 64057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930846 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64057 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 20760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930846 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20760 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 64432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930846 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64432 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 20987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930846 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20987 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00006121696 37180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930842 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37180 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00005723372 48309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930777 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48309 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930777 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48307 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930777 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48323 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930777 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48328 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930777 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48311 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930777 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48304 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 48295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930777 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48295 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930766 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54834 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930766 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54805 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930766 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54819 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930766 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54830 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930766 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54815 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930766 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54812 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 54817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930766 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54817 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 36957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930763 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36957 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 36959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930763 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36959 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 36972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930763 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36972 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 36961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930763 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36961 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 36977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930763 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36977 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 36954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930763 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36954 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 36944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930763 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36944 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00010122199 69504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930762 5.32976 8.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69504 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00010109926 55 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930734 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00016340428 13377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930729 0.0 8.0 0.0 341.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13377 1 Candidate Cadaverine-C16:0 (delta mass:238.2296) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 341.353 341.353 0 CCCCCCCCCCCCCCCC(=O)NCCCCCN InChI=1S/C21H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(24)23-20-17-14-16-19-22/h2-20,22H2,1H3,(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 341.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H44N2O JILZTYBOOXIOKA-UHFFFAOYSA-N JILZTYBOOXIOKA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340428 CCMSLIB00016340428 13215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930729 0.0 8.0 0.0 341.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13215 1 Candidate Cadaverine-C16:0 (delta mass:238.2296) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 341.353 341.353 0 CCCCCCCCCCCCCCCC(=O)NCCCCCN InChI=1S/C21H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(24)23-20-17-14-16-19-22/h2-20,22H2,1H3,(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 341.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H44N2O JILZTYBOOXIOKA-UHFFFAOYSA-N JILZTYBOOXIOKA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340428 CCMSLIB00016340428 61410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930729 0.0 8.0 0.0 341.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61410 1 Candidate Cadaverine-C16:0 (delta mass:238.2296) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 341.353 341.353 0 CCCCCCCCCCCCCCCC(=O)NCCCCCN InChI=1S/C21H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(24)23-20-17-14-16-19-22/h2-20,22H2,1H3,(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 341.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H44N2O JILZTYBOOXIOKA-UHFFFAOYSA-N JILZTYBOOXIOKA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340428 CCMSLIB00016340428 61299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930729 0.0 8.0 0.0 341.353 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61299 1 Candidate Cadaverine-C16:0 (delta mass:238.2296) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 341.353 341.353 0 CCCCCCCCCCCCCCCC(=O)NCCCCCN InChI=1S/C21H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(24)23-20-17-14-16-19-22/h2-20,22H2,1H3,(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 341.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H44N2O JILZTYBOOXIOKA-UHFFFAOYSA-N JILZTYBOOXIOKA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340428 CCMSLIB00005723372 60470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930714 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60470 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 60475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930714 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60475 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 60473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930714 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60473 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 60477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930714 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60477 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 60461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930714 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60461 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 60492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930714 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60492 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 60488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930714 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60488 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013641423 122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930704 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_122 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00011434800 68461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93069 3.9025 7.0 0.0009918213 254.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68461 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 29066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93069 3.9025 7.0 0.0009918213 254.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29066 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 29347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93069 3.9025 7.0 0.0009918213 254.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29347 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 68187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93069 3.9025 7.0 0.0009918213 254.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68187 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 29571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.93069 3.9025 7.0 0.0009918213 254.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29571 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 68339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93069 3.9025 7.0 0.0009918213 254.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68339 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00005435584 82970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930679 0.0 6.0 0.0 522.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82970 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.285 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 522.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435584 CCMSLIB00016211524 19815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930672 4.0865 8.0 0.0019836426 485.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19815 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00016211524 32150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930672 4.0865 8.0 0.0019836426 485.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32150 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00012371168 1848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930659 3.43602 8.0 0.0010070801 293.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1848 1 STL461420 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 293.095 292.088 1 CSCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O InChI=1S/C14H16N2O3S/c1-20-7-6-11(14(18)19)16-13(17)12-8-9-4-2-3-5-10(9)15-12/h2-5,8,11,15H,6-7H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1 DPWVVNUFSDKJMV-NSHDSACASA-N 1 Positive MSNLIB-POSITIVE 293.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O3S DPWVVNUFSDKJMV-NSHDSACASA-N DPWVVNUFSDKJMV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012371168 CCMSLIB00006582263 78647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930644 1.86945 21.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78647 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 78641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930644 1.86945 21.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78641 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00016211720 59050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930635 0.0 10.0 0.0 394.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59050 1 6-hydroxy-hexanoic-acid_6-hydroxy-hexanoic-acid_L-phenylalanine [CCS=195.222900390625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 394.223 393.215 1 O=C(O)[C@H](Cc1ccccc1)N(C(=O)CCCCCO)C(=O)CCCCCO InChI=1S/C21H31NO6/c23-14-8-2-6-12-19(25)22(20(26)13-7-3-9-15-24)18(21(27)28)16-17-10-4-1-5-11-17/h1,4-5,10-11,18,23-24H,2-3,6-9,12-16H2,(H,27,28)/t18-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 394.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H31NO6 HCIXNXANKKEFFT-SFHVURJKSA-N HCIXNXANKKEFFT Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211720 CCMSLIB00011432509 22160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930626 1.64543 25.0 0.0009765625 593.501 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22160 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00006582489 56677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930609 0.0 19.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56677 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 56092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930609 0.0 19.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56092 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 56079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930609 0.0 19.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56079 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 55935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930609 0.0 19.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55935 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 56789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930609 0.0 19.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56789 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 56781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930609 0.0 19.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56781 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00010114140 45352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930602 3.71385 12.0 0.0010070801 271.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45352 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00005736064 3815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930589 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3815 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00005736064 3422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930589 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3422 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00005736064 3908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930589 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3908 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00005736064 3893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930589 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3893 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00000567923 3449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930589 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3449 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00005736064 62910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930589 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62910 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00005736064 62880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930589 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62880 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00005736064 62740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930589 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62740 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00006114729 75241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930567 4.1483 9.0 0.0009918213 239.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75241 1 (E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 239.091 0.0 1 COc1cc(cc(c1OC)OC)/C=C/C(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 239.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114729 CCMSLIB00005723372 58931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930563 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58931 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 58909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930563 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58909 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 58914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930563 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58914 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 58900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930563 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58900 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 58926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930563 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58926 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 58912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930563 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58912 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 58916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930563 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58916 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930551 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66861 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930551 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66863 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930551 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66880 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930551 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66865 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930551 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66876 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930551 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66847 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 66858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930551 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66858 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00010104712 22684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930544 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22684 1 Capsaicin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104712 CCMSLIB00006680124 69992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930537 0.0 18.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69992 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00005766958 74444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930505 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74444 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006582011 23569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930429 1.64025 19.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23569 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00016341151 78226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930404 2.35647 8.0 0.0010070801 427.367 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78226 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 19969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930404 2.35647 8.0 0.0010070801 427.367 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19969 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00006124490 20219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930373 1.59779 12.0 0.0009765625 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20219 1 Hesperidin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 611.197 0.0 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124490 CCMSLIB00005723372 23711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930362 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23711 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 23734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930362 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23734 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 23715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930362 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23715 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 23743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930362 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23743 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 23695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930362 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23695 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 23706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930362 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23706 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 23719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930362 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23719 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016211983 64814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930313 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64814 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00006121696 44787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930292 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44787 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00003135625 44209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93025 0.0 7.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44209 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013641458 72709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930219 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72709 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 72680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930219 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72680 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 10667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930219 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10667 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 10616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930219 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10616 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 10890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930219 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10890 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00010011698 59548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930197 0.0 6.0 0.0 474.394 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59548 1 dopamine-C22:1 ESI qTof Crude Dorrestein Emily Gentry M+H 474.394 473.387 1 O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCCCCCCCC=CCCCCCCCC InChI=1S/C30H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h9-10,22-23,26,32-33H,2-8,11-21,24-25H2,1H3,(H,31,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 474.394 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO3 HLFPEJCFXBAKKQ-UHFFFAOYSA-N HLFPEJCFXBAKKQ Benzenoids Phenols Benzenediols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011698 CCMSLIB00010011698 59546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930197 0.0 6.0 0.0 474.394 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59546 1 dopamine-C22:1 ESI qTof Crude Dorrestein Emily Gentry M+H 474.394 473.387 1 O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCCCCCCCC=CCCCCCCCC InChI=1S/C30H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h9-10,22-23,26,32-33H,2-8,11-21,24-25H2,1H3,(H,31,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 474.394 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO3 HLFPEJCFXBAKKQ-UHFFFAOYSA-N HLFPEJCFXBAKKQ Benzenoids Phenols Benzenediols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011698 CCMSLIB00016340153 19401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930175 3.59472 8.0 0.0010070801 280.154 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19401 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00011435460 30566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930155 0.0 9.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30566 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 8740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930155 0.0 9.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8740 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00016339580 7792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930147 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7792 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 39948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930147 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39948 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 39458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930147 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39458 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 39335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930147 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39335 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 39757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930147 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39757 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 39345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930147 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39345 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 39469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930147 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39469 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 7722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930147 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7722 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 7548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930147 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7548 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 7461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930147 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7461 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 7831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930147 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7831 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 7544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930147 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7544 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 39883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930147 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39883 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 7467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.930147 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7467 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00011435648 56005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930146 0.0 7.0 0.0 498.427 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56005 1 Citrulline-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 498.427 497.419 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C28H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(32)31-25(27(33)34)22-21-24-30-28(29)35/h25H,2-24H2,1H3,(H,31,32)(H,33,34)(H3,29,30,35) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 498.427 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H55N3O4 WXLHAFITPNDARH-UHFFFAOYSA-N WXLHAFITPNDARH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435648 CCMSLIB00011435648 56013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930146 0.0 7.0 0.0 498.427 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56013 1 Citrulline-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 498.427 497.419 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C28H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(32)31-25(27(33)34)22-21-24-30-28(29)35/h25H,2-24H2,1H3,(H,31,32)(H,33,34)(H3,29,30,35) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 498.427 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H55N3O4 WXLHAFITPNDARH-UHFFFAOYSA-N WXLHAFITPNDARH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435648 CCMSLIB00011435648 56007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930146 0.0 7.0 0.0 498.427 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56007 1 Citrulline-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 498.427 497.419 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C28H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(32)31-25(27(33)34)22-21-24-30-28(29)35/h25H,2-24H2,1H3,(H,31,32)(H,33,34)(H3,29,30,35) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 498.427 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H55N3O4 WXLHAFITPNDARH-UHFFFAOYSA-N WXLHAFITPNDARH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435648 CCMSLIB00011435460 43824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930137 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43824 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 3034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930137 0.0 10.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3034 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00013641458 79603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930119 4.49453 10.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79603 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 79548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930119 4.49453 10.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79548 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 51600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930119 4.49453 10.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51600 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 51829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930119 4.49453 10.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51829 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00005788126 65639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930119 0.0 17.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65639 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00003135123 63410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930118 0.0 17.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63410 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00011432540 790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930115 1.81723 17.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_790 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432540 CCMSLIB00010121266 48498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930088 5.41786 9.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48498 1 SYRINGALDEHYDE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121266 CCMSLIB00016339112 23609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930074 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23609 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930074 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_895 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930074 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_696 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930074 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_121 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930074 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_185 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.930074 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_219 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 23954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930074 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23954 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 23917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930074 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23917 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 23977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930074 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23977 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 23717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930074 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23717 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00005723372 50667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930071 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50667 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930071 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50692 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930071 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50682 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930071 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50678 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930071 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50697 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930071 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50675 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930071 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50680 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006582550 84331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930055 3.74804 13.0 0.0020141602 537.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84331 1 Lys-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@@H](CCCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-24(34)32-23(28(37)38)6-4-5-15-31)19-8-9-20-25-21(12-14-29(19,20)2)30(3)13-11-18(33)16-22(30)26(35)27(25)36/h17-23,25-27,33,35-36H,4-16,31H2,1-3H3,(H,32,34)(H,37,38)/t17-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 LUWMRRZFTCISAM-JKRYSCAJSA-N LUWMRRZFTCISAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582550 CCMSLIB00005723372 71372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930031 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71372 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930031 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71386 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930031 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71383 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930031 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71403 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930031 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71390 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930031 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71408 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.930031 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71388 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013641458 84418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93001 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84418 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 84457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.93001 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84457 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 3131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93001 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3131 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 2765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93001 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2765 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 2838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.93001 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2838 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00016339506 19968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930007 0.0 7.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19968 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 78026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930007 0.0 7.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78026 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 78225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.930007 0.0 7.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78225 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 19581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.930007 0.0 7.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19581 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00013576248 55785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929992 5.83579 8.0 0.0020141602 345.137 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55785 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 55786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929992 5.83579 8.0 0.0020141602 345.137 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55786 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00011432525 22071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929972 1.78742 16.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22071 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432525 CCMSLIB00005723372 4744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92997 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4744 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92997 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4740 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92997 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4729 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92997 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4762 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92997 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4765 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92997 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4750 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 4747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92997 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4747 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006582106 21922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929962 1.86246 18.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21922 1 Met-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-10-26(33)30-24(27(34)35)12-14-36-4)21-8-9-22-20-7-6-18-15-19(31)11-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S LKUHGQIXJRDHNR-LSFYHZGBSA-N LKUHGQIXJRDHNR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582106 CCMSLIB00006582261 79753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929923 0.0 18.0 0.0 546.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79753 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00003135514 87810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929901 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87810 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00005723372 34291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929882 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34291 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 34276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929882 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34276 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 34289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929882 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34289 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 34304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929882 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34304 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 34293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929882 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34293 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 34286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929882 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34286 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 34309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929882 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34309 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929865 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71713 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929865 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71748 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929865 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71727 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929865 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71724 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929865 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71729 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929865 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71731 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 71743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929865 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71743 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016340222 77401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929841 3.34181 6.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77401 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00005435515 20270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929827 0.0 21.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20270 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435515 CCMSLIB00013576125 24944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9298 2.19306 11.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24944 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00006582270 39148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.929793 1.81723 16.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39148 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 64184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929793 1.81723 16.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64184 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 39219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.929793 1.81723 16.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39219 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 20830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929793 1.81723 16.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20830 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 64182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929793 1.81723 16.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64182 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 20832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929793 1.81723 16.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20832 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 39307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.929793 1.81723 16.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39307 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00013576491 71365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929792 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71365 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00010011698 45895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929784 2.12288 7.0 0.0010070801 474.393 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45895 1 dopamine-C22:1 ESI qTof Crude Dorrestein Emily Gentry M+H 474.394 473.387 1 O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCCCCCCCC=CCCCCCCCC InChI=1S/C30H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h9-10,22-23,26,32-33H,2-8,11-21,24-25H2,1H3,(H,31,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 474.394 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO3 HLFPEJCFXBAKKQ-UHFFFAOYSA-N HLFPEJCFXBAKKQ Benzenoids Phenols Benzenediols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011698 CCMSLIB00011435579 13426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929778 0.0 6.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13426 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00011435579 61445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929778 0.0 6.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61445 1 tryptamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435579 CCMSLIB00003135514 24443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92977 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24443 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00006121696 58529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929767 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58529 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00013576718 38473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929743 0.0 15.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38473 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00016343993 43112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929742 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43112 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 44704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929742 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44704 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 44705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929742 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44705 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 43111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929742 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43111 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00013576644 37855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929722 0.0 7.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37855 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00006680124 66095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929721 2.29067 18.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66095 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00016341151 32006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929716 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32006 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 75933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929716 0.0 9.0 0.0 427.368 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75933 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00005723372 5335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929703 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5335 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 5358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929703 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5358 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 5340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929703 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5340 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 5327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929703 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5327 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 5338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929703 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5338 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 5353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929703 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5353 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 5342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929703 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5342 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006413787 15772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929689 14.79176 6.0 0.0030059814 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15772 1 N~1~,N~4~-bis(3-aminopropyl)-1,4-butanediamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 203.22 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 1 Positive BMDMS-NP 203.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006413787 CCMSLIB00006680124 65855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929654 0.0 19.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65855 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00012344136 70031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929652 0.0 11.0 0.0 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70031 1 Rebaudioside A ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 984.465 966.431 1 C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 HELXLJCILKEWJH-NCGAPWICSA-N 1 Positive MSNLIB-POSITIVE 984.465 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012344136 CCMSLIB00000569952 78578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929615 0.0 7.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78578 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00013641458 7908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929608 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7908 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 39269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929608 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39269 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 7860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929608 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7860 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 38909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929608 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38909 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 38826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929608 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38826 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00006452087 43559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929548 102.07508 6.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43559 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00005723372 68056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929523 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68056 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 68040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929523 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68040 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 68049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929523 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68049 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 68072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929523 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68072 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 68067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929523 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68067 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 68054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929523 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68054 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 68052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929523 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68052 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016211983 41386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929515 0.0 9.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41386 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00013641458 30020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929512 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30020 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 68582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929512 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68582 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 30128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929512 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30128 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 68649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929512 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68649 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 30676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929512 4.49453 12.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30676 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013576378 37787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929497 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37787 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016340264 46783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929466 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46783 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 46215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929466 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46215 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 37907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929466 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37907 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016341140 58190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929458 2.36763 7.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58190 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 2055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929458 2.36763 7.0 0.0010070801 425.352 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2055 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00003139932 68631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929404 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68631 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 85721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929404 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85721 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00010011506 80319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929401 2.41917 6.0 0.0010070801 416.292 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80319 1 His-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 416.291 415.283 1 O=C(NC(CC1=NC=CN1)C(O)=O)CCCCC=CCC=CCC=CCCCCC InChI=1S/C24H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-21(24(29)30)20-22-25-18-19-26-22/h6-7,9-10,12-13,18-19,21H,2-5,8,11,14-17,20H2,1H3,(H,25,26)(H,27,28)(H,29,30) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 416.291 UPDATE-SINGLE-ANNOTATED-SILVER Silver C24H37N3O3 AISTUPVDUOVGJI-UHFFFAOYSA-N AISTUPVDUOVGJI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011506 CCMSLIB00010011506 50387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929401 2.41917 6.0 0.0010070801 416.292 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50387 1 His-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 416.291 415.283 1 O=C(NC(CC1=NC=CN1)C(O)=O)CCCCC=CCC=CCC=CCCCCC InChI=1S/C24H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-21(24(29)30)20-22-25-18-19-26-22/h6-7,9-10,12-13,18-19,21H,2-5,8,11,14-17,20H2,1H3,(H,25,26)(H,27,28)(H,29,30) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 416.291 UPDATE-SINGLE-ANNOTATED-SILVER Silver C24H37N3O3 AISTUPVDUOVGJI-UHFFFAOYSA-N AISTUPVDUOVGJI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011506 CCMSLIB00011436150 21042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929365 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21042 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 64520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929365 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64520 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011435999 61381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929358 2.45787 6.0 0.0009765625 397.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61381 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00000221715 28971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929352 5.66367 6.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28971 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00016339106 45079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929345 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45079 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 55663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929345 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55663 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 44966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929345 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44966 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 44896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929345 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44896 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 44941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929345 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44941 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 55687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929345 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55687 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00006121696 78847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929336 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78847 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00005435563 15784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929322 4.13019 16.0 0.0019836426 480.277 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15784 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 480.279 515.292 1 ?81-24-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 1 Positive BILELIB19 480.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435563 CCMSLIB00013641033 12945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.92931 0.0 10.0 0.0 360.249 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12945 1 3-hydroxyundecanoyl citrulline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 360.249 359.242 1 CCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1""" """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 360.249 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N3O5 ZKNGRRLTSWBGHQ-KZUDCZAMSA-N ZKNGRRLTSWBGHQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641033 CCMSLIB00013641033 13155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.92931 0.0 10.0 0.0 360.249 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_13155 1 3-hydroxyundecanoyl citrulline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 360.249 359.242 1 CCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1""" """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 360.249 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N3O5 ZKNGRRLTSWBGHQ-KZUDCZAMSA-N ZKNGRRLTSWBGHQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641033 CCMSLIB00013641033 12184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.92931 0.0 10.0 0.0 360.249 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12184 1 3-hydroxyundecanoyl citrulline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 360.249 359.242 1 CCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1""" """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 360.249 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N3O5 ZKNGRRLTSWBGHQ-KZUDCZAMSA-N ZKNGRRLTSWBGHQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641033 CCMSLIB00013641033 12564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.92931 0.0 10.0 0.0 360.249 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12564 1 3-hydroxyundecanoyl citrulline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 360.249 359.242 1 CCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1""" """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 360.249 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N3O5 ZKNGRRLTSWBGHQ-KZUDCZAMSA-N ZKNGRRLTSWBGHQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641033 CCMSLIB00013641033 12596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.92931 0.0 10.0 0.0 360.249 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12596 1 3-hydroxyundecanoyl citrulline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 360.249 359.242 1 CCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1""" """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 360.249 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N3O5 ZKNGRRLTSWBGHQ-KZUDCZAMSA-N ZKNGRRLTSWBGHQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641033 CCMSLIB00013641033 12458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.92931 0.0 10.0 0.0 360.249 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_12458 1 3-hydroxyundecanoyl citrulline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 360.249 359.242 1 CCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1""" """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 360.249 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N3O5 ZKNGRRLTSWBGHQ-KZUDCZAMSA-N ZKNGRRLTSWBGHQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641033 CCMSLIB00000221715 4180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92929 5.66367 6.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4180 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00006582200 56769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929277 0.0 16.0 0.0 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56769 1 Gln-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582200 CCMSLIB00006582200 56066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929277 0.0 16.0 0.0 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56066 1 Gln-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582200 CCMSLIB00005723435 10716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929267 4.53337 6.0 0.0010070801 222.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10716 1 Phenylalanine butyl ester LC-ESI Orbitrap Other Cheng-Chih Hsu Hsin-Hsiang Chung M+H 222.148 221.142 1 CCCCOC(=O)C(N)Cc1ccccc1 InChI=1S/C13H19NO2/c1-2-3-9-16-13(15)12(14)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10,14H2,1H3 3 Positive GNPS-LIBRARY 222.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H19NO2 VSFDFIPJWOBYLZ-UHFFFAOYSA-N VSFDFIPJWOBYLZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723435 CCMSLIB00005723435 72732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929267 4.53337 6.0 0.0010070801 222.149 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72732 1 Phenylalanine butyl ester LC-ESI Orbitrap Other Cheng-Chih Hsu Hsin-Hsiang Chung M+H 222.148 221.142 1 CCCCOC(=O)C(N)Cc1ccccc1 InChI=1S/C13H19NO2/c1-2-3-9-16-13(15)12(14)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10,14H2,1H3 3 Positive GNPS-LIBRARY 222.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H19NO2 VSFDFIPJWOBYLZ-UHFFFAOYSA-N VSFDFIPJWOBYLZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723435 CCMSLIB00010118269 15903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929256 0.0 6.0 0.0 266.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15903 1 2-[(4-methoxyphenyl)carbonylamino]-4-methylpentanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 266.139 0.0 1 COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 """InChI=1S/C14H19NO4/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)""" 3 Positive BERKELEY-LAB 266.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H19NO4 HHMXQTYZWQORAJ-UHFFFAOYSA-N HHMXQTYZWQORAJ Peptide alkaloids Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118269 CCMSLIB00005765229 68223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929216 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68223 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00005723372 49977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929167 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49977 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929167 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49982 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929167 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49949 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929167 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49962 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929167 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49959 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929167 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49966 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929167 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49964 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929163 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49595 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929163 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49607 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929163 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49593 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929163 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49591 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929163 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49612 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929163 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49588 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929163 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49579 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013576291 60539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929154 0.0 10.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60539 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005723372 12684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92914 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12684 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 12693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92914 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12693 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 12698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92914 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12698 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 12711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92914 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12711 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 12715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92914 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12715 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 12700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92914 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12700 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 12696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92914 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12696 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006582244 83808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929118 0.0 19.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83808 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00011435708 53581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929112 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53581 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 86962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929112 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86962 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011435708 53643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929112 0.0 7.0 0.0 327.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53643 1 tryptamine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 327.243 326.236 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 327.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30N2O QHLWIEHZTPJZFL-UHFFFAOYSA-N QHLWIEHZTPJZFL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435708 CCMSLIB00011434932 20725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929087 3.56892 7.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20725 1 His-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434932 CCMSLIB00011434932 63996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929087 3.56892 7.0 0.0010070801 282.182 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63996 1 His-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434932 CCMSLIB00016341140 59740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929086 4.66352 7.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59740 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 52744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929086 4.66352 7.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52744 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 34898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929074 4.66352 7.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34898 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 34622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929074 4.66352 7.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34622 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 34951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929074 4.66352 7.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34951 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 40289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.929074 4.66352 7.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40289 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00006582203 80889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929067 3.79773 9.0 0.0020141602 530.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80889 1 His-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H47N3O5 XTVWUFJAQMCVQZ-KZPTXJDASA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582203 CCMSLIB00005463721 15317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929065 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15317 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00016211526 61265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929025 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61265 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 20964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929025 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20964 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016339112 60927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929023 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60927 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 61321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929023 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61321 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 61416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929023 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61416 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 21043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929023 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21043 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 20995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929023 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20995 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 20697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929023 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20697 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 60734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929023 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60734 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 21071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929023 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21071 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 61465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929023 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61465 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 20792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929023 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20792 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00013576436 28918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929001 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28918 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00013576436 28913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929001 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28913 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576436 CCMSLIB00016211542 68134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.929 1.85145 7.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68134 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00016211542 41741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.929 1.85145 7.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41741 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00010114140 61008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.929 0.0 10.0 0.0 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61008 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00010114140 62213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.929 0.0 10.0 0.0 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62213 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00006121696 70456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92899 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70456 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00010011512 80913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928986 0.0 12.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80913 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 18005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928986 0.0 12.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18005 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00005723372 50416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928981 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50416 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928981 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50403 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928981 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50427 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928981 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50417 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928981 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50430 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928981 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50413 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 50415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928981 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50415 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005764095 16598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928953 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16598 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00016211526 29280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928918 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29280 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 47061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928918 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47061 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00006121696 36183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928914 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36183 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00006121696 73694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9289 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73694 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00013576126 24975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92889 0.0 8.0 0.0 481.194 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24975 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00004719914 22304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928876 0.0 6.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22304 1 naringenin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF002118 [M+H]+ 273.076 0.0 1 O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 3 positive MONA 273.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719914 CCMSLIB00013576351 41534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92887 1.05397 12.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41534 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00003139779 27858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928853 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27858 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003139779 39158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928853 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39158 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00010010937 15219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92885 0.0 6.0 0.0 425.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15219 1 tryptamine-C18:1 ESI qTof Crude Dorrestein Emily Gentry M+H 425.353 424.345 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCCCC InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h9-10,17-20,24,30H,2-8,11-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 425.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H44N2O PCWBOIFPMNXRRD-UHFFFAOYSA-N PCWBOIFPMNXRRD Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010937 CCMSLIB00010010937 15138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92885 0.0 6.0 0.0 425.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15138 1 tryptamine-C18:1 ESI qTof Crude Dorrestein Emily Gentry M+H 425.353 424.345 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCCCC InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h9-10,17-20,24,30H,2-8,11-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 425.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H44N2O PCWBOIFPMNXRRD-UHFFFAOYSA-N PCWBOIFPMNXRRD Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010937 CCMSLIB00010010937 15236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92885 0.0 6.0 0.0 425.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15236 1 tryptamine-C18:1 ESI qTof Crude Dorrestein Emily Gentry M+H 425.353 424.345 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCCCC InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h9-10,17-20,24,30H,2-8,11-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 425.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H44N2O PCWBOIFPMNXRRD-UHFFFAOYSA-N PCWBOIFPMNXRRD Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010937 CCMSLIB00010010937 84070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92885 0.0 6.0 0.0 425.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84070 1 tryptamine-C18:1 ESI qTof Crude Dorrestein Emily Gentry M+H 425.353 424.345 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCCCC InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h9-10,17-20,24,30H,2-8,11-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 425.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H44N2O PCWBOIFPMNXRRD-UHFFFAOYSA-N PCWBOIFPMNXRRD Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010937 CCMSLIB00010114140 10638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928832 0.0 10.0 0.0 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10638 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00005723372 20511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928824 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20511 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 20528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928824 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20528 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 20545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928824 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20545 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 20552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928824 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20552 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 20531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928824 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20531 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 20521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928824 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20521 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 20525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928824 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20525 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016341321 28780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928745 0.0 8.0 0.0 443.363 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28780 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00016339583 30406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928724 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30406 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 46083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928724 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46083 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00006683511 71670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92872 4.91026 6.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71670 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00006683511 71652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92872 4.91026 6.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71652 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00006683511 54193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92872 4.91026 6.0 0.0010070801 205.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54193 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00003137232 83956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928659 5.44717 6.0 0.0009918213 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83956 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1 60184 3 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00005736064 79211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928631 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79211 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00010010790 80440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928631 0.0 7.0 0.0 422.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80440 1 His-C18:0 ESI qTof Crude Dorrestein Emily Gentry M+H 422.338 421.33 1 CCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C24H43N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-21(24(29)30)20-22-25-18-19-26-22/h18-19,21H,2-17,20H2,1H3,(H,25,26)(H,27,28)(H,29,30) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 422.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C24H43N3O3 FRUFTQNVAZPBOX-UHFFFAOYSA-N FRUFTQNVAZPBOX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010790 CCMSLIB00010010790 80474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928631 0.0 7.0 0.0 422.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80474 1 His-C18:0 ESI qTof Crude Dorrestein Emily Gentry M+H 422.338 421.33 1 CCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C24H43N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-21(24(29)30)20-22-25-18-19-26-22/h18-19,21H,2-17,20H2,1H3,(H,25,26)(H,27,28)(H,29,30) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 422.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C24H43N3O3 FRUFTQNVAZPBOX-UHFFFAOYSA-N FRUFTQNVAZPBOX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010790 CCMSLIB00010010790 79991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928631 0.0 7.0 0.0 422.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79991 1 His-C18:0 ESI qTof Crude Dorrestein Emily Gentry M+H 422.338 421.33 1 CCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C24H43N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-21(24(29)30)20-22-25-18-19-26-22/h18-19,21H,2-17,20H2,1H3,(H,25,26)(H,27,28)(H,29,30) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 422.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C24H43N3O3 FRUFTQNVAZPBOX-UHFFFAOYSA-N FRUFTQNVAZPBOX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010790 CCMSLIB00010010790 50171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928631 0.0 7.0 0.0 422.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50171 1 His-C18:0 ESI qTof Crude Dorrestein Emily Gentry M+H 422.338 421.33 1 CCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C24H43N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-21(24(29)30)20-22-25-18-19-26-22/h18-19,21H,2-17,20H2,1H3,(H,25,26)(H,27,28)(H,29,30) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 422.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C24H43N3O3 FRUFTQNVAZPBOX-UHFFFAOYSA-N FRUFTQNVAZPBOX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010790 CCMSLIB00010010790 80450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928631 0.0 7.0 0.0 422.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80450 1 His-C18:0 ESI qTof Crude Dorrestein Emily Gentry M+H 422.338 421.33 1 CCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C24H43N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-21(24(29)30)20-22-25-18-19-26-22/h18-19,21H,2-17,20H2,1H3,(H,25,26)(H,27,28)(H,29,30) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 422.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C24H43N3O3 FRUFTQNVAZPBOX-UHFFFAOYSA-N FRUFTQNVAZPBOX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010790 CCMSLIB00005723372 70867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928623 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70867 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 70863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928623 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70863 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 70846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928623 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70846 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 70853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928623 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70853 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 70849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928623 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70849 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 70851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928623 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70851 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 70838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928623 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70838 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013641423 87078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928599 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87078 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00005723372 46098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928573 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46098 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 46095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928573 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46095 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 46085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928573 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46085 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 46100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928573 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46100 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 46102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928573 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46102 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 46120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928573 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46120 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 46115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928573 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46115 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005435561 72290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92856 3.90117 17.0 0.0020141602 516.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72290 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 516.297 515.292 1 ?81-24-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 1 Positive BILELIB19 516.297 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435561 CCMSLIB00005435561 1332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92856 3.90117 17.0 0.0020141602 516.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1332 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 516.297 515.292 1 ?81-24-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 1 Positive BILELIB19 516.297 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435561 CCMSLIB00016341151 52996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92853 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52996 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00005723372 86607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928518 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86607 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 86627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928518 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86627 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 86609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928518 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86609 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 86595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928518 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86595 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 86604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928518 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86604 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 86622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928518 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86622 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 86611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928518 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86611 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013641423 24233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928504 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24233 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 55312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928504 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55312 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00011435460 53781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92849 0.0 7.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53781 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00013576296 69550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928482 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69550 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00005765229 2496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928451 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2496 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00012352572 75440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928451 1.59779 15.0 0.0009765625 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75440 1 hesperidin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 611.197 610.19 1 COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 QUQPHWDTPGMPEX-QJBIFVCTSA-N 1 Positive MSNLIB-POSITIVE 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012352572 CCMSLIB00005435503 9189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928425 2.68347 14.0 0.0010070801 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9189 1 chenodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 474-25-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17+,18-,19-,20+,22-,23?,24?/m0/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435503 CCMSLIB00000221715 12391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928402 5.66367 6.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12391 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00016343993 57188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928388 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57188 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00006124254 4216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928379 0.0 6.0 0.0 159.051 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4216 1 Allantoin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 159.051 0.0 1 C1(C(=NC(=N1)O)O)NC(=N)O InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) 1 Positive BIRMINGHAM-UHPLC-MS-POS 159.051 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6N4O3 POJWUDADGALRAB-UHFFFAOYSA-N POJWUDADGALRAB Organoheterocyclic compounds Azoles Imidazoles mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124254 CCMSLIB00013641347 68469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68469 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 29688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29688 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 29588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29588 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 28931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28931 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 29317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29317 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 29029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29029 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 29047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29047 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 29525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29525 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 68115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68115 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 68113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68113 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 68177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68177 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 68165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68165 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 68299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68299 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 68257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68257 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 28928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28928 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 29253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29253 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 29186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29186 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 68534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68534 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 29027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29027 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00013641347 68328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928378 0.0 6.0 0.0 188.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68328 1 3-hydroxypropionyl proline [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 188.092 187.084 1 O=C(O)[C@@H]1CCCN1C(=O)CCO """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H13NO4/c10-5-3-7(11)9-4-1-2-6(9)8(12)13/h6,10H,1-5H2,(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 BPLTXIMMMNJUHY-LURJTMIESA-N BPLTXIMMMNJUHY Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641347 CCMSLIB00003139932 13056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928348 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13056 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 1176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928348 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1176 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00016339621 83615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92833 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83615 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 15073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92833 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15073 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 83445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92833 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83445 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 14910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92833 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14910 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 16047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92833 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16047 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 83214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92833 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83214 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 15310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92833 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15310 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 83310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92833 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83310 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 83210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92833 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83210 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00016339621 14900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92833 3.9003 6.0 0.0010070801 258.207 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14900 1 Candidate Leucine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 258.206 258.206 0 CCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 258.206 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339621 CCMSLIB00006582244 34891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928317 0.0 18.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34891 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00010103020 48885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928311 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48885 1 guanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 152.057 0.0 1 N=c1nc(O)c2nc[nH]c2[nH]1 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" 3 Positive BERKELEY-LAB 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103020 CCMSLIB00006582452 80914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928296 0.0 19.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80914 1 Pro-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-26(33)30-14-4-5-24(30)27(34)35)20-7-8-21-19-16-25(32)23-15-18(31)10-12-29(23,3)22(19)11-13-28(20,21)2/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 CBUDWRGEUSIPLO-OPPBNAOESA-N CBUDWRGEUSIPLO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582452 CCMSLIB00016211526 84440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928288 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84440 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 2805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928288 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2805 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016340262 81751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928248 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81751 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 81825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928248 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81825 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 82242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928248 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82242 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 87888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928248 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87888 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 88119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928248 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88119 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 88130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928248 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88130 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00006121696 77360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928204 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77360 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00005723372 1091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928199 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1091 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928199 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1070 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928199 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1062 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928199 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1066 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928199 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1046 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928199 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1057 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928199 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1083 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00010122199 2673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928188 0.0 6.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2673 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00016339583 19089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.928179 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19089 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 80412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928179 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80412 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00010117957 24431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928139 0.0 6.0 0.0 238.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24431 1 ethyl 2-[(3-methoxyphenyl)carbonylamino]acetate CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 238.107 0.0 1 CCOC(=O)CN=C(O)c1cccc(OC)c1 """InChI=1S/C12H15NO4/c1-3-17-11(14)8-13-12(15)9-5-4-6-10(7-9)16-2/h4-7H,3,8H2,1-2H3,(H,13,15)""" 3 Positive BERKELEY-LAB 238.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H15NO4 DCKSICRIKDQGSP-UHFFFAOYSA-N DCKSICRIKDQGSP Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117957 CCMSLIB00013641423 36922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928125 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36922 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00016340981 24413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928062 2.52841 7.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24413 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 55407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.928062 2.52841 7.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55407 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016339322 30867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928059 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30867 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016339322 46941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.928059 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46941 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00006582280 23528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928056 0.0 19.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23528 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00016211983 87660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92804 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87660 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00011434800 61097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928013 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61097 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 61162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928013 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61162 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 60968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.928013 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60968 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 12915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928013 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12915 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 13032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928013 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13032 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 12730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.928013 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12730 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00006680045 13572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927992 0.0 15.0 0.0 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13572 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037271 M+H 450.321 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1""" 3 positive MONA 450.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680045 CCMSLIB00016341392 6281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927967 0.0 8.0 0.0 485.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6281 1 Candidate Serotonin-C21:0 (delta mass:308.3085) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 485.411 485.411 0 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 485.411 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341392 CCMSLIB00016341392 68971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927967 0.0 8.0 0.0 485.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68971 1 Candidate Serotonin-C21:0 (delta mass:308.3085) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 485.411 485.411 0 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 485.411 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341392 CCMSLIB00013576110 70446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927927 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70446 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 70442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927927 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70442 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00006582106 23444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927926 0.0 21.0 0.0 524.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23444 1 Met-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-10-26(33)30-24(27(34)35)12-14-36-4)21-8-9-22-20-7-6-18-15-19(31)11-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S LKUHGQIXJRDHNR-LSFYHZGBSA-N LKUHGQIXJRDHNR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582106 CCMSLIB00012345748 41101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927893 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41101 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 41086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927893 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41086 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 41098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927893 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41098 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 41084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927893 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41084 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 41154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927893 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41154 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 41157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927893 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41157 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00016340264 51623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927854 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51623 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 79562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927854 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79562 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 51675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927854 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51675 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 55270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927853 0.0 7.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55270 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 24153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927853 0.0 7.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24153 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 24596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927853 0.0 7.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24596 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00010109926 57724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927845 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57724 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005723372 49487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927792 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49487 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927792 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49498 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927792 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49482 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927792 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49502 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927792 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49489 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927792 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49485 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 49473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927792 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49473 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006118582 38818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927789 2.16859 18.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38818 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118582 CCMSLIB00006118582 69456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927789 2.16859 18.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69456 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118582 CCMSLIB00013576194 3250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927772 0.0 8.0 0.0 198.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3250 1 fructose (known structural isomers: 6; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.097 180.063 1 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576194 CCMSLIB00013576194 3244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927772 0.0 8.0 0.0 198.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3244 1 fructose (known structural isomers: 6; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.097 180.063 1 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576194 CCMSLIB00016211526 46253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92777 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46253 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 37930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92777 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37930 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00005766958 29871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927748 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29871 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016339553 61966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927746 0.0 9.0 0.0 240.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61966 1 Candidate Amylamine-C10:1 (delta mass:152.1198) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.232 240.232 0 CCCCCCCC=CC(=O)NCCCCC InChI=1S/C15H29NO/c1-3-5-7-8-9-10-11-13-15(17)16-14-12-6-4-2/h11,13H,3-10,12,14H2,1-2H3,(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO IRKQPJWARJIXFG-UHFFFAOYSA-N IRKQPJWARJIXFG Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339553 CCMSLIB00005788126 62305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927739 0.0 15.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62305 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005723372 87397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927699 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87397 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927699 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87427 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927699 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87414 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927699 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87407 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927699 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87432 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927699 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87410 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 87412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927699 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87412 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00000578852 7696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927698 0.0 7.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7696 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00013576671 70987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927686 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70987 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576671 CCMSLIB00003137324 58447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927654 6.21221 6.0 0.0010070801 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58447 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1 541151 C[N+](C)(C)C[C@@H](CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00003137402 8956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927636 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8956 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576231 42 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927632 3.20613 16.0 0.0020141602 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.222 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576231 CCMSLIB00006680124 39367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92763 0.0 19.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39367 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006680124 39429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92763 0.0 19.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39429 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00013576110 15674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927624 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15674 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 15672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927624 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15672 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00011434800 50946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927618 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50946 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 79204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927618 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79204 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 79327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927618 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79327 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 51153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927618 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51153 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 51339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927618 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51339 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 79439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927618 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79439 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00013641458 88166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927608 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88166 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 81839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927608 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81839 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 88211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927608 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88211 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 81390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927608 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81390 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00005465381 60511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927591 0.0 18.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60511 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00016341151 3173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927567 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3173 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 44078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927567 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44078 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00005766805 7227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927543 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7227 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005464463 12389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927534 0.0 10.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12389 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00005464463 12370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927534 0.0 10.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12370 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00012773183 86763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927533 0.0 8.0 0.0 270.089 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86763 1 Z1888353643 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 270.089 269.082 1 CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 InChI=1S/C13H16ClNO3/c1-4-11(13(17)18)15(3)12(16)9-6-5-8(2)7-10(9)14/h5-7,11H,4H2,1-3H3,(H,17,18) CEOQPJQKXZQQBB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 270.089 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16ClNO3 CEOQPJQKXZQQBB-UHFFFAOYSA-N CEOQPJQKXZQQBB Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012773183 CCMSLIB00012773183 86831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927533 0.0 8.0 0.0 270.089 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86831 1 Z1888353643 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 270.089 269.082 1 CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 InChI=1S/C13H16ClNO3/c1-4-11(13(17)18)15(3)12(16)9-6-5-8(2)7-10(9)14/h5-7,11H,4H2,1-3H3,(H,17,18) CEOQPJQKXZQQBB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 270.089 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16ClNO3 CEOQPJQKXZQQBB-UHFFFAOYSA-N CEOQPJQKXZQQBB Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012773183 CCMSLIB00012773183 86761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927533 0.0 8.0 0.0 270.089 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86761 1 Z1888353643 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 270.089 269.082 1 CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 InChI=1S/C13H16ClNO3/c1-4-11(13(17)18)15(3)12(16)9-6-5-8(2)7-10(9)14/h5-7,11H,4H2,1-3H3,(H,17,18) CEOQPJQKXZQQBB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 270.089 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16ClNO3 CEOQPJQKXZQQBB-UHFFFAOYSA-N CEOQPJQKXZQQBB Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012773183 CCMSLIB00012773183 86819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927533 0.0 8.0 0.0 270.089 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86819 1 Z1888353643 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 270.089 269.082 1 CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 InChI=1S/C13H16ClNO3/c1-4-11(13(17)18)15(3)12(16)9-6-5-8(2)7-10(9)14/h5-7,11H,4H2,1-3H3,(H,17,18) CEOQPJQKXZQQBB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 270.089 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16ClNO3 CEOQPJQKXZQQBB-UHFFFAOYSA-N CEOQPJQKXZQQBB Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012773183 CCMSLIB00006582238 60732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927519 5.55533 12.0 0.0029907227 538.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60732 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582238 CCMSLIB00012176443 589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927512 0.0 13.0 0.0 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_589 1 Hesperidin LC-ESI Orbitrap Commercial Taicia Fill Julio Cesar M+H 611.198 610.19 1 520-26-3 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 3 Positive GNPS-LIBRARY 611.198 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176443 CCMSLIB00013576378 1318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927506 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1318 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576378 78403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927472 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78403 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576378 17607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92745 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17607 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00005465381 66066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927447 2.68348 18.0 0.0010070801 375.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66066 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00005435822 76979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927443 1.47761 21.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76979 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 76978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927443 1.47761 21.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76978 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 76980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927443 1.47761 21.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76980 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 76865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927443 1.47761 21.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76865 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 76863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927443 1.47761 21.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76863 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 76864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927443 1.47761 21.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76864 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 76977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927443 1.47761 21.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76977 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 76866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927443 1.47761 21.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76866 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00006582245 38014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927426 0.0 17.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38014 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00005788126 79383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927424 0.0 17.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79383 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00006581931 48469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927422 0.0 7.0 0.0 262.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48469 1 O-succinylcarnitine LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 262.129 261.121 1 C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC(O)=O """InChI=1S/C11H19NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h8H,4-7H2,1-3H3,(H-,13,14,15,16)""" HAEVNYBCYZZDFL-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 262.129 UPDATE-SINGLE-ANNOTATED-GOLD Gold HAEVNYBCYZZDFL-UHFFFAOYSA-N HAEVNYBCYZZDFL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581931 CCMSLIB00010116398 86645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927384 0.0 10.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86645 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00016341386 49169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927382 0.0 6.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49169 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 58173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927382 0.0 6.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58173 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00013641479 55547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927369 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55547 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 27478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927369 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27478 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 46624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.927369 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46624 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 27428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927369 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27428 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 55518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927369 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55518 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 46412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.927369 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46412 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00006121696 41748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927366 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41748 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00013641510 82193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927359 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82193 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 82933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927359 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82933 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 82885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927359 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82885 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 82251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927359 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82251 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00005723372 30945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927343 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30945 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 30926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927343 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30926 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 30930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927343 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30930 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 30922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927343 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30922 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 30953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927343 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30953 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 30905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927343 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30905 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 30917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927343 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30917 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016339695 48975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92733 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48975 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 58269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92733 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58269 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 57875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92733 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57875 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 49219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92733 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49219 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016340262 19170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927256 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19170 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 80463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927256 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80463 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 80430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927256 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80430 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 79999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927256 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79999 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 19122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927256 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19122 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 18364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927256 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18364 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00006582289 17205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927255 1.64025 17.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17205 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 17215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927255 1.64025 17.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17215 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 17224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927255 1.64025 17.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17224 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 17204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927255 1.64025 17.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17204 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 17225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927255 1.64025 17.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17225 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 17214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927255 1.64025 17.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17214 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006680124 23826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927239 0.0 18.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23826 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00013576296 40544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927233 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40544 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00016211983 65288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927218 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65288 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00013576346 49332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927212 3.22246 11.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49332 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00011434932 48623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927208 0.0 7.0 0.0 282.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48623 1 His-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434932 CCMSLIB00011434932 82725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927208 0.0 7.0 0.0 282.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82725 1 His-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 282.181 281.174 1 CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 282.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23N3O3 FGBGQRYJFYVSAB-UHFFFAOYSA-N FGBGQRYJFYVSAB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434932 CCMSLIB00006118582 85456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.9272 0.0 18.0 0.0 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85456 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118582 CCMSLIB00013576110 54253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927185 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54253 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 54256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927185 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54256 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00016212368 61665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927182 0.0 6.0 0.0 246.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61665 1 thiophene-2-carboxylic acid_4-isopropylaniline [CCS=160.64401245117188] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 246.095 245.088 1 CC(C)c1ccc(NC(=O)c2cccs2)cc1 InChI=1S/C14H15NOS/c1-10(2)11-5-7-12(8-6-11)15-14(16)13-4-3-9-17-13/h3-10H,1-2H3,(H,15,16) 1 Positive GNPS-ION-MOBILITY-LIBRARY 246.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H15NOS NXJQEPMJEQMLPX-UHFFFAOYSA-N NXJQEPMJEQMLPX Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212368 CCMSLIB00016212368 61669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927182 0.0 6.0 0.0 246.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61669 1 thiophene-2-carboxylic acid_4-isopropylaniline [CCS=160.64401245117188] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 246.095 245.088 1 CC(C)c1ccc(NC(=O)c2cccs2)cc1 InChI=1S/C14H15NOS/c1-10(2)11-5-7-12(8-6-11)15-14(16)13-4-3-9-17-13/h3-10H,1-2H3,(H,15,16) 1 Positive GNPS-ION-MOBILITY-LIBRARY 246.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H15NOS NXJQEPMJEQMLPX-UHFFFAOYSA-N NXJQEPMJEQMLPX Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212368 CCMSLIB00016339583 51887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.927164 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51887 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 75231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927164 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75231 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00013576307 24767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927157 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24767 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00003139278 71906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.927144 2.69796 18.0 0.0010070801 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71906 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00013576110 75437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927107 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75437 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 75439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927107 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75439 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00006680117 32350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927089 2.09421 21.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32350 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037407 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680117 CCMSLIB00010010642 52530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.927066 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52530 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 58152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927066 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58152 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00011435999 46366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927014 2.45787 7.0 0.0009765625 397.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46366 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00016338934 3129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927003 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3129 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 3124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927003 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3124 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 84532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927003 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84532 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 2922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927003 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2922 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 84613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927003 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84613 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 84616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927003 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84616 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 84497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.927003 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84497 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 2982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.927003 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2982 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00010010642 83300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926997 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83300 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 15059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926997 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15059 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010011173 48379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926983 0.0 12.0 0.0 373.249 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48379 1 Trp-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 373.249 372.241 1 CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 373.249 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H32N2O3 QCQDCBGIMNCVQB-UHFFFAOYSA-N QCQDCBGIMNCVQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011173 CCMSLIB00010011173 82288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926983 0.0 12.0 0.0 373.249 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82288 1 Trp-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 373.249 372.241 1 CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 373.249 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H32N2O3 QCQDCBGIMNCVQB-UHFFFAOYSA-N QCQDCBGIMNCVQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011173 CCMSLIB00006582444 31000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926919 1.92871 15.0 0.0009765625 506.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31000 1 Met-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582444 CCMSLIB00005723372 65290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926912 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65290 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926912 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65274 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926912 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65272 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926912 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65261 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926912 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65269 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926912 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65285 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926912 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65276 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013576135 5805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.926906 4.63823 16.0 0.0040283203 868.507 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5805 1 Alpha-Solanine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 868.503 867.498 1 C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 868.503 UPDATE-SINGLE-ANNOTATED-GOLD Gold C45H73NO15 ZGVSETXHNHBTRK-UDJLNJFBSA-N ZGVSETXHNHBTRK Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576135 CCMSLIB00005723372 41355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926901 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41355 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 41383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926901 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41383 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 41372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926901 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41372 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 41388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926901 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41388 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 41370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926901 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41370 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 41368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926901 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41368 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 41365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926901 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41365 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00012345748 55305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926849 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55305 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00005723372 73782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926841 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73782 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 73757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926841 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73757 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 73770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926841 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73770 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 73768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926841 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73768 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 73765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926841 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73765 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 73772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926841 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73772 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 73786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926841 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73786 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005463721 35058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926818 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35058 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 87287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926806 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87287 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00011434800 19328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926798 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19328 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 18880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926798 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18880 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 77879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926798 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77879 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 77652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926798 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77652 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 19113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926798 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19113 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 77780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926798 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77780 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00005765229 10392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926793 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10392 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00010103137 4581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.926787 0.0 7.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4581 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00013576291 66262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926752 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66262 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00016211983 61394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926748 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61394 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00005766958 11654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926717 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11654 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00011436150 52 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926655 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00011436150 81476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926655 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81476 1 tryptamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436150 CCMSLIB00006582449 6964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926635 1.86953 13.0 0.0009765625 522.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6964 1 Phe-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-23-19-29(36)27-18-22(35)13-15-33(27,3)26(23)14-16-32(24,25)2/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 QACHFJUEZNFUSH-WBSJDDGASA-N QACHFJUEZNFUSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582449 CCMSLIB00010103137 68213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926628 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68213 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00010103137 695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926628 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_695 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00013576880 16801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926624 0.0 11.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16801 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576880 CCMSLIB00000567923 12309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926614 3.47226 12.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12309 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00016341140 6312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926602 4.66352 9.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6312 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 46027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926602 4.66352 9.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46027 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00003136448 21781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926591 3.58739 7.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21781 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 272.221 271.215 1 97789 CCCCCCCCCCCC(=O)N(C)CC(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19) 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H29NO3 BACYUWVYYTXETD-UHFFFAOYSA-N BACYUWVYYTXETD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136448 CCMSLIB00003136448 35158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926591 3.58739 7.0 0.0009765625 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35158 1 Spectral Match to N-Lauroylsarcosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 272.221 271.215 1 97789 CCCCCCCCCCCC(=O)N(C)CC(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19) 3 Positive GNPS-NIST14-MATCHES 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H29NO3 BACYUWVYYTXETD-UHFFFAOYSA-N BACYUWVYYTXETD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136448 CCMSLIB00011434849 82051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82051 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 81921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81921 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 82038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82038 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 81854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81854 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 49020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49020 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 48834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48834 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 48947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48947 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 48931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48931 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 82006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82006 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 81937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81937 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 48895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48895 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 49030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49030 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 81720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81720 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 81894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81894 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 49001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49001 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 81831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81831 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 48960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48960 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 48909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92656 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48909 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00005723372 67713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926554 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67713 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 67692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926554 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67692 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 67700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926554 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67700 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016340258 68985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926554 0.0 10.0 0.0 302.179 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68985 1 Candidate Methionine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 302.179 302.179 0 CCCCCCCC=CC(=O)NC(CCSC)C(=O)O InChI=1S/C15H27NO3S/c1-3-4-5-6-7-8-9-10-14(17)16-13(15(18)19)11-12-20-2/h9-10,13H,3-8,11-12H2,1-2H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 302.179 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H27NO3S NMVBBPJEWPBXKG-UHFFFAOYSA-N NMVBBPJEWPBXKG mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340258 CCMSLIB00005723372 67723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926554 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67723 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 67687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926554 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67687 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 67674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926554 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67674 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 67696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926554 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67696 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00012345748 21685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926472 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21685 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926472 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21775 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926472 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21781 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926472 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21666 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926472 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21670 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 21682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926472 2.42547 7.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21682 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00006452087 63756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926446 102.07508 6.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63756 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00011432475 35837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926443 1.87639 22.0 0.0009765625 520.448 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35837 1 Spermidine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 520.447 519.44 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O3/c1-21(7-10-28(37)34-18-6-17-33-16-5-4-15-32)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(35)19-22(30)20-27(29)36/h21-27,29,33,35-36H,4-20,32H2,1-3H3,(H,34,37)/t21-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 520.447 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O3 BWVYUUZBZCHEKX-QRGURNCMSA-N BWVYUUZBZCHEKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432475 CCMSLIB00006114445 63502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926409 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63502 1 Guanine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 152.057 0.0 1 c1[nH]c2c(=O)[nH]c(nc2n1)N InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) 1 Positive BIRMINGHAM-UHPLC-MS-POS 152.057 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114445 CCMSLIB00013576378 56587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926399 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56587 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00003137402 37094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926391 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37094 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003139133 66068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926378 4.65292 17.0 0.0019836426 426.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66068 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00010116398 37090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926375 0.0 10.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37090 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00005464463 67896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926373 3.67424 10.0 0.0010070801 274.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67896 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00005464463 67902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926373 3.67424 10.0 0.0010070801 274.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67902 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00012176429 67680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92637 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67680 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006680124 40269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926343 0.0 19.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40269 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00005465755 65818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926322 0.0 18.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65818 1 """(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UXWVVXDJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465755 CCMSLIB00016339506 61628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926267 4.32681 7.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61628 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 61250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926267 4.32681 7.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61250 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 20955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926267 4.32681 7.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20955 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 21159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926267 4.32681 7.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21159 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00005465547 15587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926224 2.61621 13.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15587 1 """(R)-4-((3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)[C@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-KWXDGCAGSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465547 CCMSLIB00011432744 9115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926223 1.79721 7.0 0.0009765625 543.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9115 1 Lys-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 543.377 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 543.377 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432744 CCMSLIB00006582090 7103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926191 0.0 17.0 0.0 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7103 1 Gln-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-11-26(35)31-23(27(36)37)9-10-25(30)34)20-7-8-21-19-6-5-17-14-18(32)12-13-28(17,2)22(19)15-24(33)29(20,21)3/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18-,19+,20-,21+,22+,23?,24+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 FLXKZFGVFOVEJM-LWMJQZJZSA-N FLXKZFGVFOVEJM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582090 CCMSLIB00006582090 7104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926191 0.0 17.0 0.0 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7104 1 Gln-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-11-26(35)31-23(27(36)37)9-10-25(30)34)20-7-8-21-19-6-5-17-14-18(32)12-13-28(17,2)22(19)15-24(33)29(20,21)3/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18-,19+,20-,21+,22+,23?,24+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 FLXKZFGVFOVEJM-LWMJQZJZSA-N FLXKZFGVFOVEJM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582090 CCMSLIB00013639137 42929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926185 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42929 1 Isoferulic_acid ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 195.065 194.18 1 537-73-5 O=C(O)C=CC1=CC=C(OC)C(O)=C1 InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 1 Positive WINE-DB-ORBITRAP 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 QURCVMIEKCOAJU-UHFFFAOYSA-N QURCVMIEKCOAJU Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639137 CCMSLIB00016339688 51366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926181 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51366 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 79458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926181 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79458 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 79730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926181 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79730 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 51668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926181 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51668 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339583 23799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926177 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23799 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 1041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926177 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1041 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339112 75783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926176 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75783 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 32585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926176 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32585 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 75825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926176 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75825 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 31747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926176 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31747 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 75574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926176 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75574 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 31859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926176 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31859 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 75849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926176 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75849 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 31822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926176 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31822 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 75481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926176 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75481 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 32407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926176 0.0 7.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32407 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00005463721 16770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92614 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16770 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00010109927 823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92614 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_823 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109927 CCMSLIB00006582449 19972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926139 1.86953 13.0 0.0009765625 522.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19972 1 Phe-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-23-19-29(36)27-18-22(35)13-15-33(27,3)26(23)14-16-32(24,25)2/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 QACHFJUEZNFUSH-WBSJDDGASA-N QACHFJUEZNFUSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582449 CCMSLIB00016341804 55453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926091 0.0 18.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55453 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 55448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926091 0.0 18.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55448 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 55476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.926091 0.0 18.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55476 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016339580 25103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92609 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25103 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 24673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92609 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24673 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 24659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92609 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24659 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 54871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92609 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54871 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 54944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92609 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54944 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 24808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92609 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24808 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 24815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92609 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24815 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 55225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92609 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55225 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 25304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92609 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25304 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 54861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92609 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54861 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 55112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92609 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55112 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 54949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92609 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54949 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 25230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92609 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25230 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 55184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92609 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55184 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016211526 33416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926073 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33416 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 45266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926073 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45266 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211983 62639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.926069 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62639 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00003137402 74036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.926035 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74036 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006582200 3357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.926026 1.87311 14.0 0.0009765625 521.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3357 1 Gln-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582200 CCMSLIB00010109926 29113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.926021 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29113 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00016341133 2842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925934 2.3789 7.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2842 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 2769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925934 2.3789 7.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2769 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00010011276 80413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925921 2.23612 7.0 0.0010070801 450.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80413 1 His-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 450.369 449.362 1 CCCCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C26H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-23(26(31)32)22-24-27-20-21-28-24/h20-21,23H,2-19,22H2,1H3,(H,27,28)(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 450.369 UPDATE-SINGLE-ANNOTATED-SILVER Silver C26H47N3O3 RJKSWFIHCHALIC-UHFFFAOYSA-N RJKSWFIHCHALIC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011276 CCMSLIB00010011276 80408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925921 2.23612 7.0 0.0010070801 450.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80408 1 His-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 450.369 449.362 1 CCCCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C26H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-23(26(31)32)22-24-27-20-21-28-24/h20-21,23H,2-19,22H2,1H3,(H,27,28)(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 450.369 UPDATE-SINGLE-ANNOTATED-SILVER Silver C26H47N3O3 RJKSWFIHCHALIC-UHFFFAOYSA-N RJKSWFIHCHALIC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011276 CCMSLIB00010011276 50295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925921 2.23612 7.0 0.0010070801 450.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50295 1 His-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 450.369 449.362 1 CCCCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C26H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-23(26(31)32)22-24-27-20-21-28-24/h20-21,23H,2-19,22H2,1H3,(H,27,28)(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 450.369 UPDATE-SINGLE-ANNOTATED-SILVER Silver C26H47N3O3 RJKSWFIHCHALIC-UHFFFAOYSA-N RJKSWFIHCHALIC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011276 CCMSLIB00010011276 80427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925921 2.23612 7.0 0.0010070801 450.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80427 1 His-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 450.369 449.362 1 CCCCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C26H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-23(26(31)32)22-24-27-20-21-28-24/h20-21,23H,2-19,22H2,1H3,(H,27,28)(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 450.369 UPDATE-SINGLE-ANNOTATED-SILVER Silver C26H47N3O3 RJKSWFIHCHALIC-UHFFFAOYSA-N RJKSWFIHCHALIC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011276 CCMSLIB00010011276 80186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925921 2.23612 7.0 0.0010070801 450.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80186 1 His-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 450.369 449.362 1 CCCCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C26H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-23(26(31)32)22-24-27-20-21-28-24/h20-21,23H,2-19,22H2,1H3,(H,27,28)(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 450.369 UPDATE-SINGLE-ANNOTATED-SILVER Silver C26H47N3O3 RJKSWFIHCHALIC-UHFFFAOYSA-N RJKSWFIHCHALIC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011276 CCMSLIB00010109926 66958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.925874 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66958 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00016340262 86851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925865 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86851 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 53446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925865 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53446 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 53436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925865 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53436 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 53267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925865 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53267 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 86747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925865 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86747 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 86847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925865 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86847 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00003136619 7029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925841 12.8427 12.0 0.0039978027 311.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7029 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00006582316 3312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92583 3.79773 6.0 0.0020141602 530.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3312 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00005464535 55272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925817 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55272 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00003135123 63409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925798 0.0 16.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63409 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00010109927 13241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925789 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13241 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109927 CCMSLIB00003137324 2981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925787 6.21221 6.0 0.0010070801 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2981 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1 541151 C[N+](C)(C)C[C@@H](CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00013640869 42883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925782 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42883 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 42892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925782 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42892 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 43340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925782 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43340 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 43175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925782 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43175 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 43130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925782 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43130 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 43163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925782 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43163 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 43226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925782 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43226 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 42966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925782 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42966 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 42826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925782 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42826 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00012345748 16532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925778 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16532 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925778 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16523 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925778 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16525 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925778 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16534 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925778 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16514 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 16517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925778 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16517 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00011434800 6194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925762 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6194 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 86345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925762 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86345 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 86575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925762 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86575 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 5929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925762 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5929 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 86746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925762 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86746 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 6088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925762 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6088 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00016341140 67245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925752 4.66352 7.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67245 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 4211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925752 4.66352 7.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4211 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 4695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925752 4.66352 7.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4695 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00016341140 4793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925752 4.66352 7.0 0.0019836426 425.351 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4793 1 Candidate Tryptamine-C18:1 (delta mass:264.2461) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 425.353 425.353 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h16-21,24,30H,2-15,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 425.353 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H44N2O ROMUWVQJZNLTMW-UHFFFAOYSA-N ROMUWVQJZNLTMW Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341140 CCMSLIB00000479747 74464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925698 49.44086 6.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74464 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00006582270 78652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925679 0.0 18.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78652 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00010011698 45896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925636 2.12288 6.0 0.0010070801 474.393 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45896 1 dopamine-C22:1 ESI qTof Crude Dorrestein Emily Gentry M+H 474.394 473.387 1 O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCCCCCCCC=CCCCCCCCC InChI=1S/C30H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h9-10,22-23,26,32-33H,2-8,11-21,24-25H2,1H3,(H,31,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 474.394 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO3 HLFPEJCFXBAKKQ-UHFFFAOYSA-N HLFPEJCFXBAKKQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011698 CCMSLIB00006581917 42365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925609 0.0 16.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42365 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00006581909 56447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925607 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56447 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00006581909 56329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925607 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56329 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00011434849 21103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21103 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 21049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21049 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 61502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61502 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 61462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61462 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 21164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21164 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 21174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21174 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 61634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61634 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 61260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61260 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 61650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61650 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 61395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61395 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 21090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21090 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 21068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21068 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 61598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61598 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 61428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61428 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 61523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61523 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 21030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21030 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 21141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21141 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 20962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925599 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20962 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00013641353 6090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925597 2.85872 7.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6090 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 6978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925597 2.85872 7.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6978 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00013641353 6975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925597 2.85872 7.0 0.0010070801 352.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6975 1 3-hydroxyhexadecanoyl proline [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 352.284 369.288 1 CCCCCCCCCCCCCC(O)CC(=O)N1CCC[C@H]1C(=O)O """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1""" """InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(23)17-20(24)22-16-13-15-19(22)21(25)26/h18-19,23H,2-17H2,1H3,(H,25,26)/t18?,19-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO4 PAKCIHKIQKHCSF-GGYWPGCISA-N PAKCIHKIQKHCSF Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641353 CCMSLIB00016339583 4043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925586 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4043 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 67188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925586 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67188 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00005766958 27556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925568 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27556 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00011432548 17437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92555 1.8659 19.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17437 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432548 CCMSLIB00011432548 17358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92555 1.8659 19.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17358 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432548 CCMSLIB00013641458 6321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92553 4.49453 9.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6321 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 6037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92553 4.49453 9.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6037 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 46042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92553 4.49453 9.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46042 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 46115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92553 4.49453 9.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46115 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00016339327 7678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925526 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7678 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 39782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925526 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39782 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 39732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925526 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39732 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 39873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925526 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39873 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 7443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925526 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7443 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 7702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925526 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7702 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 39297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925526 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39297 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 7637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925526 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7637 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 7733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925526 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7733 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 7785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925526 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7785 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 39694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925526 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39694 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 39613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925526 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39613 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 7683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925526 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7683 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00016339327 39688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925526 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39688 1 Candidate Leucine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339327 CCMSLIB00003136549 19535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925519 0.0 8.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19535 1 Spectral Match to Dimethyl sebacate from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 231.159 230.152 1 106796 COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N ALOUNLDAKADEEB Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136549 CCMSLIB00000567923 41537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925511 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41537 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00016339693 38218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.925491 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38218 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339693 CCMSLIB00016339693 38080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.925491 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38080 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339693 CCMSLIB00016339693 27482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925491 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27482 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339693 CCMSLIB00016339693 27698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925491 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27698 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339693 CCMSLIB00005464893 67831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925488 0.0 16.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67831 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-SHFFZNEJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464893 CCMSLIB00012787628 69653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925487 42.0184 6.0 0.011016846 262.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69653 1 Z2705437583 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 262.191 261.184 1 CC(CCC1CCCCC1)NC(=O)c1nnccc1 InChI=1S/C15H23N3O/c1-12(9-10-13-6-3-2-4-7-13)17-15(19)14-8-5-11-16-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3,(H,17,19) MMLUCYSBOJQLKJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 262.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23N3O MMLUCYSBOJQLKJ-UHFFFAOYSA-N MMLUCYSBOJQLKJ Nicotinic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012787628 CCMSLIB00012787628 11276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925487 42.0184 6.0 0.011016846 262.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11276 1 Z2705437583 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 262.191 261.184 1 CC(CCC1CCCCC1)NC(=O)c1nnccc1 InChI=1S/C15H23N3O/c1-12(9-10-13-6-3-2-4-7-13)17-15(19)14-8-5-11-16-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3,(H,17,19) MMLUCYSBOJQLKJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 262.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23N3O MMLUCYSBOJQLKJ-UHFFFAOYSA-N MMLUCYSBOJQLKJ Nicotinic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012787628 CCMSLIB00012787628 69818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925487 42.0184 6.0 0.011016846 262.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69818 1 Z2705437583 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 262.191 261.184 1 CC(CCC1CCCCC1)NC(=O)c1nnccc1 InChI=1S/C15H23N3O/c1-12(9-10-13-6-3-2-4-7-13)17-15(19)14-8-5-11-16-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3,(H,17,19) MMLUCYSBOJQLKJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 262.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23N3O MMLUCYSBOJQLKJ-UHFFFAOYSA-N MMLUCYSBOJQLKJ Nicotinic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012787628 CCMSLIB00012787628 69807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925487 42.0184 6.0 0.011016846 262.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69807 1 Z2705437583 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 262.191 261.184 1 CC(CCC1CCCCC1)NC(=O)c1nnccc1 InChI=1S/C15H23N3O/c1-12(9-10-13-6-3-2-4-7-13)17-15(19)14-8-5-11-16-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3,(H,17,19) MMLUCYSBOJQLKJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 262.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23N3O MMLUCYSBOJQLKJ-UHFFFAOYSA-N MMLUCYSBOJQLKJ Nicotinic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012787628 CCMSLIB00012787628 11168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925487 42.0184 6.0 0.011016846 262.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11168 1 Z2705437583 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 262.191 261.184 1 CC(CCC1CCCCC1)NC(=O)c1nnccc1 InChI=1S/C15H23N3O/c1-12(9-10-13-6-3-2-4-7-13)17-15(19)14-8-5-11-16-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3,(H,17,19) MMLUCYSBOJQLKJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 262.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23N3O MMLUCYSBOJQLKJ-UHFFFAOYSA-N MMLUCYSBOJQLKJ Nicotinic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012787628 CCMSLIB00012787628 11270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925487 42.0184 6.0 0.011016846 262.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11270 1 Z2705437583 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 262.191 261.184 1 CC(CCC1CCCCC1)NC(=O)c1nnccc1 InChI=1S/C15H23N3O/c1-12(9-10-13-6-3-2-4-7-13)17-15(19)14-8-5-11-16-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3,(H,17,19) MMLUCYSBOJQLKJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 262.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23N3O MMLUCYSBOJQLKJ-UHFFFAOYSA-N MMLUCYSBOJQLKJ Nicotinic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012787628 CCMSLIB00016211803 3635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.925469 0.0 9.0 0.0 319.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3635 1 6-hydroxy-hexanoic-acid_formic-acid_Tyramine [CCS=171.95346069335938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 319.166 318.158 1 O=CN(CCc1c[nH]c2ccc(O)cc12)C(=O)CCCCCO InChI=1S/C17H22N2O4/c20-9-3-1-2-4-17(23)19(12-21)8-7-13-11-18-16-6-5-14(22)10-15(13)16/h5-6,10-12,18,20,22H,1-4,7-9H2 1 Positive GNPS-ION-MOBILITY-LIBRARY 319.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O4 RDMAIZLTFVIHQX-UHFFFAOYSA-N RDMAIZLTFVIHQX Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211803 CCMSLIB00016211803 3858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.925469 0.0 9.0 0.0 319.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3858 1 6-hydroxy-hexanoic-acid_formic-acid_Tyramine [CCS=171.95346069335938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 319.166 318.158 1 O=CN(CCc1c[nH]c2ccc(O)cc12)C(=O)CCCCCO InChI=1S/C17H22N2O4/c20-9-3-1-2-4-17(23)19(12-21)8-7-13-11-18-16-6-5-14(22)10-15(13)16/h5-6,10-12,18,20,22H,1-4,7-9H2 1 Positive GNPS-ION-MOBILITY-LIBRARY 319.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O4 RDMAIZLTFVIHQX-UHFFFAOYSA-N RDMAIZLTFVIHQX Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211803 CCMSLIB00010109926 42907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.925448 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42907 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013641423 8782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925442 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8782 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 30588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925442 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30588 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00016341804 40645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925426 0.0 19.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40645 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 40621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925426 0.0 19.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40621 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 40537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925426 0.0 19.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40537 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016339328 74462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925393 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74462 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 51872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925393 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51872 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 51735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925393 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51735 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 75212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925393 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75212 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 51776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925393 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51776 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 51740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925393 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51740 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 51443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925393 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51443 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 51684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925393 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51684 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 74969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925393 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74969 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 74975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925393 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74975 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 75095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925393 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75095 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 51809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925393 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51809 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 75031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925393 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75031 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 74869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925393 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74869 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00006582033 35427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925336 1.86958 17.0 0.0009765625 522.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35427 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00010119390 47300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92526 0.0 11.0 0.0 299.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47300 1 2-(2-furylcarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 299.103 0.0 1 O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1 """InChI=1S/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21)""" 3 Positive BERKELEY-LAB 299.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H14N2O4 MZLDSYCNJZQTAJ-UHFFFAOYSA-N MZLDSYCNJZQTAJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119390 CCMSLIB00005464535 87668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925249 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87668 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00016340991 30101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925229 5.04379 7.0 0.0020141602 399.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30101 1 Candidate Tryptamine-C16:0 (delta mass:238.2273) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 399.335 399.335 0 CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 399.335 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340991 CCMSLIB00016340991 68634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.925229 5.04379 7.0 0.0020141602 399.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68634 1 Candidate Tryptamine-C16:0 (delta mass:238.2273) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 399.335 399.335 0 CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 399.335 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340991 CCMSLIB00005762905 39645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925226 0.0 8.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39645 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 3 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00005435562 1336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925204 2.02108 17.0 0.0010070801 498.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1336 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 498.287 515.292 1 ?81-24-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 1 Positive BILELIB19 498.287 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435562 CCMSLIB00016339695 84105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925186 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84105 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 84057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925186 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84057 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 15197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925186 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15197 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00012345748 77202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925142 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77202 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 77193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925142 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77193 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 77253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925142 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77253 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 77197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925142 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77197 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 77206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925142 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77206 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 77245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925142 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77245 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00016338934 46345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925136 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46345 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 46226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925136 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46226 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 46176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925136 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46176 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 46351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925136 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46351 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 6304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925136 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6304 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 6271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925136 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6271 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 6188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925136 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6188 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016211983 10733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925121 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10733 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00013641458 2993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.925089 4.49453 10.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2993 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 43852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925089 4.49453 10.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43852 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 43755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925089 4.49453 10.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43755 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 3049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.925089 4.49453 10.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3049 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 44248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925089 4.49453 10.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44248 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00016211983 41904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925053 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41904 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00011434849 38107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38107 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 46557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46557 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 38056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38056 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 46600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46600 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 38015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38015 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 38069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38069 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 38036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38036 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 46376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46376 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 46433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46433 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 46248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46248 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 46402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46402 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 46469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46469 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 37928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37928 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 38138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38138 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 37998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37998 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 38127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38127 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 46486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46486 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 46586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925047 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46586 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00010107961 66312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.925039 0.0 17.0 0.0 466.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66312 1 Taurolithocholate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 466.299 0.0 1 CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C """InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1""" 3 Positive BERKELEY-LAB 466.299 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO5S QBYUNVOYXHFVKC-UHFFFAOYSA-N QBYUNVOYXHFVKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107961 CCMSLIB00003135514 61758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.925018 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61758 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00016340262 2469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925016 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2469 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 2480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925016 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2480 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 84388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.925016 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84388 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 2291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.925016 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2291 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 84391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.925016 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84391 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 84311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.925016 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84311 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00013641458 33374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.924938 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33374 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 33457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.924938 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33457 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 33826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.924938 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33826 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 45288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.924938 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45288 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 45239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.924938 2.21269 11.0 0.0009765625 441.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45239 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00006680124 31001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924924 0.0 19.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31001 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00016352620 27982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924923 10.6738 6.0 0.0029907227 280.19 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27982 1 n-methyl taurine_2-Decanone (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 280.193 279.187 1 2-Decanone_Amine_batch2_P2_E3.mzML:scan:348 CCCCCCCCC(C)N(C)CCS(=O)(=O)O InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-10-13(2)14(3)11-12-18(15,16)17/h13H,4-12H2,1-3H3,(H,15,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 280.193 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29NO3S ZTKQZKBMYPBWAC-UHFFFAOYSA-N ZTKQZKBMYPBWAC Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352620 CCMSLIB00016211983 71086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924882 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71086 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00006582449 6965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924874 1.86953 16.0 0.0009765625 522.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6965 1 Phe-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-23-19-29(36)27-18-22(35)13-15-33(27,3)26(23)14-16-32(24,25)2/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 QACHFJUEZNFUSH-WBSJDDGASA-N QACHFJUEZNFUSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582449 CCMSLIB00016339322 30615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92487 0.0 6.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30615 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016339322 68933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92487 0.0 6.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68933 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016339688 75921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92486 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75921 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 75644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92486 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75644 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 32722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92486 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32722 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 31985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92486 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31985 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339583 58497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92485 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58497 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 52685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92485 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52685 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00010216432 32500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.924807 0.0 6.0 0.0 190.107 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32500 1 Possible Lac-Val LC-ESI qTof Lysate Dorrestein Dorrestein M+H 190.107 0.0 0 3 Positive GNPS-LIBRARY 190.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010216432 CCMSLIB00005723372 20443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.924804 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20443 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 20461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.924804 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20461 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 20467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.924804 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20467 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 20428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.924804 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20428 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 20439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.924804 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20439 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 20449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.924804 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20449 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 20446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.924804 6.66609 6.0 0.0010070801 151.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20446 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00013015818 22103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.924784 0.0 11.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22103 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00013576378 69909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924747 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69909 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00012877435 80263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80263 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 19074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19074 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 80058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80058 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 79916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79916 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 80122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80122 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18459 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 79941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79941 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 80144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80144 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 80096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80096 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 79948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79948 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18611 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18978 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18266 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18244 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 79961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79961 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18561 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18598 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 80152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80152 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18821 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18189 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18520 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 80402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80402 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18720 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18411 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 80031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80031 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924744 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18230 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00005764095 7124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924726 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7124 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00011432510 37129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.924721 1.691 22.0 0.0009765625 577.506 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37129 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00011432539 16344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924721 3.62089 17.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16344 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 16330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924721 3.62089 17.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16330 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00010119390 3093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.924719 0.0 12.0 0.0 299.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3093 1 2-(2-furylcarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 299.103 0.0 1 O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1 """InChI=1S/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21)""" 3 Positive BERKELEY-LAB 299.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H14N2O4 MZLDSYCNJZQTAJ-UHFFFAOYSA-N MZLDSYCNJZQTAJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119390 CCMSLIB00006582245 83811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.924704 0.0 17.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83811 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00016211526 59755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.924622 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59755 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 52799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924622 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52799 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00006582245 32363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.924619 2.1123 18.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32363 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00006583888 87293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9246 1.87175 16.0 0.0010375977 554.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87293 1 Tyr-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583888 CCMSLIB00005765229 86877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924564 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86877 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00010124668 84253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924541 0.0 7.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84253 1 SINAPIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124668 CCMSLIB00010103136 37315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924524 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37315 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00005736064 66314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924512 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66314 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00016339506 32005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924496 4.32681 6.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32005 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 75747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924496 4.32681 6.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75747 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 75932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924496 4.32681 6.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75932 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 31676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924496 4.32681 6.0 0.0009918213 229.228 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31676 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00005435551 55330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924489 2.80294 16.0 0.0010070801 359.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55330 1 lithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 359.294 376.298 1 434-13-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 359.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435551 CCMSLIB00013641396 69348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.924487 0.0 7.0 0.0 329.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69348 1 3-hydroxydecanoyl serotonin [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 329.222 346.226 1 CCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C20H30N2O3/c1-2-3-4-5-6-7-16(23)13-20(25)21-11-10-15-14-22-19-9-8-17(24)12-18(15)19/h8-9,12,14,16,22-24H,2-7,10-11,13H2,1H3,(H,21,25)""" """InChI=1S/C20H30N2O3/c1-2-3-4-5-6-7-16(23)13-20(25)21-11-10-15-14-22-19-9-8-17(24)12-18(15)19/h8-9,12,14,16,22-24H,2-7,10-11,13H2,1H3,(H,21,25) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 329.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O3 LHVWDLXKCHSYFI-UHFFFAOYSA-N LHVWDLXKCHSYFI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641396 CCMSLIB00005766958 53175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924458 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53175 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00003135837 28357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924445 9.74138 7.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28357 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00013641458 48861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92441 4.49453 9.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48861 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 81772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92441 4.49453 9.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81772 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 48804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92441 4.49453 9.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48804 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 82212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92441 4.49453 9.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82212 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 81676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92441 4.49453 9.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81676 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00006121696 24394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924401 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24394 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00016211526 79581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924386 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79581 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 51835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924386 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51835 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00006582166 6963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92437 1.86953 14.0 0.0009765625 522.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6963 1 Phe-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-23-19-29(36)27-18-22(35)13-15-33(27,3)26(23)14-16-32(24,25)2/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 QACHFJUEZNFUSH-WBSJDDGASA-N QACHFJUEZNFUSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582166 CCMSLIB00010109927 4293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92435 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4293 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109927 CCMSLIB00013576291 11652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924304 0.0 10.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11652 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00016211526 72698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924302 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72698 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 10643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924302 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10643 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00006581980 16692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9243 34.34029 19.0 0.018005371 524.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16692 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581980 CCMSLIB00013576115 65901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9243 5.08431 7.0 0.0010070801 198.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65901 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576115 CCMSLIB00006581980 16693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9243 34.34029 19.0 0.018005371 524.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16693 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581980 CCMSLIB00006581980 16694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9243 34.34029 19.0 0.018005371 524.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16694 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581980 CCMSLIB00006582097 21924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924285 1.98877 21.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21924 1 Ile/Leu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582097 CCMSLIB00006582097 21916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924285 1.98877 21.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21916 1 Ile/Leu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582097 CCMSLIB00000206380 55331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924268 1.67715 20.0 0.0009765625 582.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55331 1 Massbank: Streptomycin ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 582.274 0.0 1 [H]N([H])C(N([H])[H])=NC([H])(C([H])(O[H])1)C([H])(O[H])C([H])(N=C(N([H])[H])N([H])[H])C([H])(OC([H])(O2)C([H])(OC([H])(O3)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])3)C(O[H])(C([H])=O)C([H])(C([H])([H])[H])2)C([H])(O[H])1 1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 3 Positive MASSBANK 582.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H39N7O12 UCSJYZPVAKXKNQ-UHFFFAOYSA-N UCSJYZPVAKXKNQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides|Polyols Amino cyclitols|Aminoglycosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000206380 CCMSLIB00010010642 19641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.924251 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19641 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 32317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.924251 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32317 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010114140 13372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924238 0.0 11.0 0.0 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13372 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00006680124 78072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92423 0.0 18.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78072 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006121696 1978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.924223 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1978 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00013015818 80997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924223 0.0 11.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80997 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00005766958 7161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92421 3.6718 8.0 0.0010070801 274.275 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7161 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016339583 75736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92419 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75736 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 75943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92419 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75943 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00013576378 77432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924173 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77432 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00003136619 58927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924173 12.8427 12.0 0.0039978027 311.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58927 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00006582270 29123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924149 1.81723 15.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29123 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 29043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924149 1.81723 15.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29043 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 28966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924149 1.81723 15.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28966 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 28977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924149 1.81723 15.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28977 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 29163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924149 1.81723 15.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29163 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00016211983 71746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924138 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71746 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00005435822 62734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924134 0.0 21.0 0.0 702.215 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62734 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 62736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924134 0.0 21.0 0.0 702.215 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62736 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 62723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924134 0.0 21.0 0.0 702.215 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62723 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 62741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924134 0.0 21.0 0.0 702.215 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62741 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 62746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924134 0.0 21.0 0.0 702.215 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62746 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 62713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924134 0.0 21.0 0.0 702.215 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62713 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 62738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924134 0.0 21.0 0.0 702.215 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62738 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 62716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924134 0.0 21.0 0.0 702.215 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62716 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 62731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924134 0.0 21.0 0.0 702.215 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62731 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 62730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924134 0.0 21.0 0.0 702.215 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62730 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00016211526 52973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.924105 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52973 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 36879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.924105 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36879 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211983 71406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924068 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71406 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00010108403 3460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924046 2.96956 6.0 0.0010070801 339.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3460 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 4123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924046 2.96956 6.0 0.0010070801 339.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4123 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924046 2.96956 6.0 0.0010070801 339.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3804 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924046 2.96956 6.0 0.0010070801 339.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3450 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924046 2.96956 6.0 0.0010070801 339.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3912 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924046 2.96956 6.0 0.0010070801 339.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3983 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924046 2.96956 6.0 0.0010070801 339.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3511 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924046 2.96956 6.0 0.0010070801 339.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3671 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924046 2.96956 6.0 0.0010070801 339.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3586 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00006121742 52993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.924046 0.0 6.0 0.0 181.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52993 1 Nicotinuric acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.061 0.0 1 c1cc(cnc1)C(=O)NCC(=O)O InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12) 1 Positive BIRMINGHAM-UHPLC-MS-POS 181.061 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H8N2O3 ZBSGKPYXQINNGF-UHFFFAOYSA-N ZBSGKPYXQINNGF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Nicotinic acid alkaloids|Small peptides Aminoacids|Pyridine alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121742 CCMSLIB00013576281 54538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.924043 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54538 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00006582190 54466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92402 0.0 14.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54466 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00016340222 72807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.923975 3.34181 6.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72807 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 10850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.923975 3.34181 6.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10850 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016341133 51602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923963 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51602 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 51831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923963 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51831 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00000578852 85401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.923893 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85401 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00016341386 53050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.923873 0.0 6.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53050 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00016341386 37014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923873 0.0 6.0 0.0 471.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37014 1 Candidate Serotonin-C20:0 (delta mass:294.2928) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 471.395 471.395 0 CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C30H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h20-21,24-25,32-33H,2-19,22-23H2,1H3,(H,31,34) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 471.395 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H50N2O2 UDTZTAZZFLXENU-UHFFFAOYSA-N UDTZTAZZFLXENU Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341386 CCMSLIB00013576307 30922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923871 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30922 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00010109926 38091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.923837 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38091 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010109927 42897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.923822 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42897 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109927 CCMSLIB00016211526 87825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.923816 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87825 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 66952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.923816 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66952 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00013583465 38067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923803 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38067 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013641423 26876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.923772 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26876 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00003137444 13374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923749 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13374 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00000479747 54185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.923732 43.91018 7.0 0.0079956055 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54185 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00013576110 586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.923715 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_586 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.923715 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_588 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00016211526 23896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923709 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23896 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 73 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.923709 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_73 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016341151 38124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.923659 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38124 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00016341151 46582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.923659 2.28506 9.0 0.0009765625 427.369 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46582 1 Candidate Tryptamine-C18:0 (delta mass:266.2609) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 427.368 427.368 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 427.368 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341151 CCMSLIB00003135837 1321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.923643 9.74138 7.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1321 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00005435551 60508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.923613 2.80294 16.0 0.0010070801 359.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60508 1 lithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 359.294 376.298 1 434-13-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 359.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435551 CCMSLIB00006581995 21720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9236 1.81723 17.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21720 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00003136426 15777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9236 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15777 1 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 263.237 0.0 1 2420566 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136426 CCMSLIB00016211983 58929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.923586 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58929 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00011435185 81940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923541 0.0 7.0 0.0 294.173 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81940 1 Tau-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 294.173 293.166 1 CCCCCCCCCCC(NCCS(=O)(O)=O)=O InChI=1S/C13H27NO4S/c1-2-3-4-5-6-7-8-9-10-13(15)14-11-12-19(16,17)18/h2-12H2,1H3,(H,14,15)(H,16,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 294.173 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H27NO4S QYKAWPGWVFEIID-UHFFFAOYSA-N QYKAWPGWVFEIID Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435185 CCMSLIB00016211526 68621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923537 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68621 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 30079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.923537 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30079 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00000569952 42235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92352 0.0 7.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42235 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00003139278 71905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923514 5.31416 16.0 0.0019836426 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71905 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00016211983 46118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92349 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46118 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00013576378 30103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.923484 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30103 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00005464463 23916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.923449 0.0 10.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23916 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00005464463 23882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.923449 0.0 10.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23882 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00016343993 22613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923432 0.0 10.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22613 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00013576291 33149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.923403 3.35369 10.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33149 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006437754 67478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923393 0.0 12.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67478 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00013583465 17471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.923372 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17471 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013583465 17603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.923372 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17603 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00000567923 35558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.923303 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35558 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00016340262 20775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923272 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20775 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 64081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923272 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64081 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 20785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923272 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20785 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 20620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923272 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20620 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 64097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923272 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64097 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 63832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923272 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63832 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016341006 36853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923267 0.0 7.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36853 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 37193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923267 0.0 7.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37193 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 36936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923267 0.0 7.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36936 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 53160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.923267 0.0 7.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53160 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00010109926 85594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923265 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85594 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010109926 54950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923241 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54950 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013576914 598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.923205 0.0 11.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_598 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576914 CCMSLIB00016211524 30653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.923187 4.0865 9.0 0.0019836426 485.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30653 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00016211524 8911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.923187 4.0865 9.0 0.0019836426 485.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8911 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00005723372 1570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923167 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1570 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923167 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1587 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923167 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1567 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923167 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1572 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923167 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1592 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923167 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1574 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 1557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923167 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1557 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006683511 72119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92315 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72119 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00006683511 2635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92315 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2635 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00006683511 2675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92315 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2675 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00013576229 27171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.923108 0.0 15.0 0.0 611.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27171 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576378 26878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923106 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26878 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016211983 30950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92308 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30950 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00012756094 2135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923048 11.6849 7.0 0.0039978027 342.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2135 1 Z2656269897 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 342.134 341.126 1 COc1cc(C(=O)N2CCc3c(cccc3C(=O)O)C2)c(OC)cc1 InChI=1S/C19H19NO5/c1-24-13-6-7-17(25-2)16(10-13)18(21)20-9-8-14-12(11-20)4-3-5-15(14)19(22)23/h3-7,10H,8-9,11H2,1-2H3,(H,22,23) UGDVGHCQORQQDG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 342.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H19NO5 UGDVGHCQORQQDG-UHFFFAOYSA-N UGDVGHCQORQQDG Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012756094 CCMSLIB00012756094 2043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923048 11.6849 7.0 0.0039978027 342.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2043 1 Z2656269897 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 342.134 341.126 1 COc1cc(C(=O)N2CCc3c(cccc3C(=O)O)C2)c(OC)cc1 InChI=1S/C19H19NO5/c1-24-13-6-7-17(25-2)16(10-13)18(21)20-9-8-14-12(11-20)4-3-5-15(14)19(22)23/h3-7,10H,8-9,11H2,1-2H3,(H,22,23) UGDVGHCQORQQDG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 342.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H19NO5 UGDVGHCQORQQDG-UHFFFAOYSA-N UGDVGHCQORQQDG Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012756094 CCMSLIB00012176429 49436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.923034 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49436 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00003136619 88233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.923022 12.8427 12.0 0.0039978027 311.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88233 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00006582421 80943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.923021 1.98501 15.0 0.0010070801 507.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80943 1 Asn-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-7-25(34)30-22(26(35)36)14-24(29)33)18-5-6-19-17-13-23(32)21-12-16(31)8-10-28(21,3)20(17)9-11-27(18,19)2/h15-23,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,27-,28-/m1/s1 2 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 XQJIILAERQSYBD-BPSWRIOVSA-N XQJIILAERQSYBD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582421 CCMSLIB00016211526 15858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923018 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15858 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 83500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.923018 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83500 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00010124668 84259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.923001 0.0 7.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84259 1 SINAPIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124668 CCMSLIB00011435460 47068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922999 0.0 8.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47068 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 29292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922999 0.0 8.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29292 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00010109926 66197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922984 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66197 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00016211524 1250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922969 4.0865 7.0 0.0019836426 485.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1250 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00016211524 13518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922969 4.0865 7.0 0.0019836426 485.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13518 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00016340128 46537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92296 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46537 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 46216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92296 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46216 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 38062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92296 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38062 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 46652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92296 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46652 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 37908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92296 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37908 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 46475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92296 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46475 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 38094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92296 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38094 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00005463909 84981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922927 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84981 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00013576110 84501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922871 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84501 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 84503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922871 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84503 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576378 19955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922869 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19955 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00005765229 47884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922866 0.0 7.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47884 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00016339695 1226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922856 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1226 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 1895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922856 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1895 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 58142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.922856 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58142 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 58363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.922856 7.28688 8.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58363 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00003135625 49823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.922852 0.0 9.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49823 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00011434818 83558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92284 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83558 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 15956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92284 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15956 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 16127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92284 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16127 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 16014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92284 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16014 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 83594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92284 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83594 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00011434818 83663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92284 3.88564 6.0 0.0010070801 259.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83663 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 259.18 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434818 CCMSLIB00005464535 63942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922824 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63942 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00010109926 55724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922806 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55724 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013576297 83990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922799 0.0 8.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83990 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576297 CCMSLIB00010110164 26541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922753 0.0 16.0 0.0 359.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26541 1 3a-hydroxy-5b-cholan-24-oate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 359.294 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C """InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 359.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O3 SMEROWZSTRWXGI-UHFFFAOYSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110164 CCMSLIB00016211983 59126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922723 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59126 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00006123928 79727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922698 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79727 1 (�)-alpha-Bisabolol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123928 CCMSLIB00011435676 87931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.922693 0.0 8.0 0.0 555.452 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87931 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 81782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922693 0.0 8.0 0.0 555.452 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81782 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00012332345 44578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92269 4.09644 6.0 0.0009918213 242.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44578 1 mefenamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 242.118 241.11 1 Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) HYYBABOKPJLUIN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 242.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012332345 CCMSLIB00000567923 79900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922681 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79900 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00012877435 75216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75216 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 51493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51493 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 51474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51474 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 51616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51616 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 74543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74543 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 51586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51586 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 51665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51665 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 51501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51501 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 51657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51657 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 51509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51509 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 75137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75137 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 51639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51639 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 51876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51876 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 74519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74519 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 74824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74824 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 74793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74793 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 74669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74669 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 51768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51768 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 74923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74923 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 74709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74709 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 75020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75020 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 74552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74552 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 74836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74836 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 74564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74564 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 51560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51560 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 74755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922658 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74755 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00013576378 63380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922643 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63380 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00006116725 85418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92264 1.69775 10.0 0.0010375977 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85418 1 Rutin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 611.161 0.0 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 611.161 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116725 CCMSLIB00013576369 70450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.922616 0.0 7.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70450 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00016339583 30453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922578 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30453 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 8533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922578 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8533 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016340395 81288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922573 0.0 7.0 0.0 331.202 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81288 1 Candidate Tryptophan-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 331.202 331.202 0 CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 331.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340395 CCMSLIB00016340395 20737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922573 0.0 7.0 0.0 331.202 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20737 1 Candidate Tryptophan-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 331.202 331.202 0 CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 331.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340395 CCMSLIB00013641423 59564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92256 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59564 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 52835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92256 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52835 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00000567923 27391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922551 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27391 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00016340264 2786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922516 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2786 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 3127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922516 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3127 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 84431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.922516 0.0 8.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84431 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340749 52068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922445 2.54052 13.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52068 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 52171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922445 2.54052 13.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52171 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 73939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922445 2.54052 13.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73939 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 74199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922445 2.54052 13.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74199 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 52262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922445 2.54052 13.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52262 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 74097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922445 2.54052 13.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74097 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 74254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922445 2.54052 13.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74254 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 74361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922445 2.54052 13.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74361 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340222 82125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922443 3.34181 6.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82125 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00016340222 49071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922443 3.34181 6.0 0.0009765625 292.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49071 1 Candidate Tyramine-C10:0 (delta mass:154.135) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 292.226 292.226 0 CCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 292.226 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C18H29NO2 NAWJHHYDDZFUPG-UHFFFAOYSA-N NAWJHHYDDZFUPG Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340222 CCMSLIB00013641423 79607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.922438 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79607 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 51693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922438 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51693 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00016340685 41686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922423 0.0 8.0 0.0 374.273 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41686 1 Candidate Methionine-C15:0 (delta mass:224.2152) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 374.273 374.273 0 CCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C20H39NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(20(23)24)16-17-25-2/h18H,3-17H2,1-2H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 374.273 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H39NO3S MVODIAVIVSDFOV-UHFFFAOYSA-N MVODIAVIVSDFOV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340685 CCMSLIB00016340685 41700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922423 0.0 8.0 0.0 374.273 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41700 1 Candidate Methionine-C15:0 (delta mass:224.2152) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 374.273 374.273 0 CCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C20H39NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(20(23)24)16-17-25-2/h18H,3-17H2,1-2H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 374.273 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H39NO3S MVODIAVIVSDFOV-UHFFFAOYSA-N MVODIAVIVSDFOV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340685 CCMSLIB00006377954 4767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922412 3.22245 11.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4767 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377954 CCMSLIB00006582033 79181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922397 0.0 16.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79181 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00005766958 24538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922386 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24538 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00011435096 19845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922361 9.70321 9.0 0.0029907227 308.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19845 1 Leu-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 308.22 285.23 1 CCCCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 308.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435096 CCMSLIB00013583465 58738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922345 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58738 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00006582270 19340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922345 3.74804 15.0 0.0020141602 537.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19340 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 25877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922345 3.74804 15.0 0.0020141602 537.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25877 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 19346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922345 3.74804 15.0 0.0020141602 537.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19346 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 19400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922345 3.74804 15.0 0.0020141602 537.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19400 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 19406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922345 3.74804 15.0 0.0020141602 537.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19406 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 19334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922345 3.74804 15.0 0.0020141602 537.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19334 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 19394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922345 3.74804 15.0 0.0020141602 537.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19394 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 25597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922345 3.74804 15.0 0.0020141602 537.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25597 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 26232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922345 3.74804 15.0 0.0020141602 537.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26232 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00000578852 79963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922296 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79963 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00006679658 81144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922272 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81144 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 81322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922272 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81322 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 81234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922272 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81234 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00010010642 38847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.922255 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38847 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 27287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922255 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27287 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010109926 8762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.92225 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8762 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00003140237 4873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922238 4.72411 15.0 0.0020141602 426.356 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4873 1 Spectral Match to Oleoyl L-carnitine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 426.358 425.35 1 13962055 CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1 3 Positive GNPS-NIST14-MATCHES 426.358 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze IPOLTUVFXFHAHI-WHIOSMTNSA-N IPOLTUVFXFHAHI Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140237 CCMSLIB00013015818 22480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922217 0.0 11.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22480 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00016339583 29639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922199 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29639 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 68502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.922199 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68502 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00005723372 62014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922195 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62014 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922195 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62018 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922195 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62003 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922195 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61996 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922195 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61999 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 62001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922195 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62001 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 61988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922195 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61988 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006122411 13343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922192 0.0 9.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13343 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122411 CCMSLIB00006122411 13391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922192 0.0 9.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13391 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122411 CCMSLIB00006122411 13365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922192 0.0 9.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13365 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122411 CCMSLIB00013640959 69752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92219 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69752 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 69761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92219 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69761 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 69759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92219 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69759 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00011434804 39745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922178 7.92721 6.0 0.0019989014 252.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39745 1 Leu-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 252.157 229.168 1 CCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 252.157 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO3 AGYKPEGQFMCGNK-UHFFFAOYSA-N AGYKPEGQFMCGNK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434804 CCMSLIB00011434804 39766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922178 7.92721 6.0 0.0019989014 252.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39766 1 Leu-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 252.157 229.168 1 CCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 252.157 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO3 AGYKPEGQFMCGNK-UHFFFAOYSA-N AGYKPEGQFMCGNK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434804 CCMSLIB00011434804 39750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922178 7.92721 6.0 0.0019989014 252.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39750 1 Leu-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 252.157 229.168 1 CCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 252.157 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO3 AGYKPEGQFMCGNK-UHFFFAOYSA-N AGYKPEGQFMCGNK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434804 CCMSLIB00003139108 41147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922167 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41147 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922167 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41257 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922167 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41280 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922167 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41249 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922167 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41264 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922167 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41131 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922167 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41226 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922167 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41274 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922167 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41098 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922167 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41258 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922167 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41144 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922167 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41097 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.922167 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41115 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00010109926 5599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922165 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5599 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013641334 32329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922161 0.0 6.0 0.0 448.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32329 1 3-hydroxyoctadecanoyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 448.342 447.335 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(29)22-26(30)28-25(27(31)32)21-23-18-15-14-16-19-23/h14-16,18-19,24-25,29H,2-13,17,20-22H2,1H3,(H,28,30)(H,31,32)/t24?,25-/m0/s1""" """InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(29)22-26(30)28-25(27(31)32)21-23-18-15-14-16-19-23/h14-16,18-19,24-25,29H,2-13,17,20-22H2,1H3,(H,28,30)(H,31,32)/t24?,25-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 448.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO4 BNLWWIKQLSWDMC-BBMPLOMVSA-N BNLWWIKQLSWDMC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641334 CCMSLIB00013641334 32144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922161 0.0 6.0 0.0 448.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32144 1 3-hydroxyoctadecanoyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 448.342 447.335 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(29)22-26(30)28-25(27(31)32)21-23-18-15-14-16-19-23/h14-16,18-19,24-25,29H,2-13,17,20-22H2,1H3,(H,28,30)(H,31,32)/t24?,25-/m0/s1""" """InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(29)22-26(30)28-25(27(31)32)21-23-18-15-14-16-19-23/h14-16,18-19,24-25,29H,2-13,17,20-22H2,1H3,(H,28,30)(H,31,32)/t24?,25-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 448.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO4 BNLWWIKQLSWDMC-BBMPLOMVSA-N BNLWWIKQLSWDMC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641334 CCMSLIB00013641334 19614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922161 0.0 6.0 0.0 448.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19614 1 3-hydroxyoctadecanoyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 448.342 447.335 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(29)22-26(30)28-25(27(31)32)21-23-18-15-14-16-19-23/h14-16,18-19,24-25,29H,2-13,17,20-22H2,1H3,(H,28,30)(H,31,32)/t24?,25-/m0/s1""" """InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(29)22-26(30)28-25(27(31)32)21-23-18-15-14-16-19-23/h14-16,18-19,24-25,29H,2-13,17,20-22H2,1H3,(H,28,30)(H,31,32)/t24?,25-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 448.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO4 BNLWWIKQLSWDMC-BBMPLOMVSA-N BNLWWIKQLSWDMC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641334 CCMSLIB00013641334 19686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922161 0.0 6.0 0.0 448.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19686 1 3-hydroxyoctadecanoyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 448.342 447.335 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(29)22-26(30)28-25(27(31)32)21-23-18-15-14-16-19-23/h14-16,18-19,24-25,29H,2-13,17,20-22H2,1H3,(H,28,30)(H,31,32)/t24?,25-/m0/s1""" """InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(29)22-26(30)28-25(27(31)32)21-23-18-15-14-16-19-23/h14-16,18-19,24-25,29H,2-13,17,20-22H2,1H3,(H,28,30)(H,31,32)/t24?,25-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 448.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO4 BNLWWIKQLSWDMC-BBMPLOMVSA-N BNLWWIKQLSWDMC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641334 CCMSLIB00000479747 40706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922156 43.91018 7.0 0.0079956055 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40706 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00013641510 34565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922155 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34565 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00011434804 39353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.922155 11.92107 6.0 0.0030059814 252.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39353 1 Leu-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 252.157 229.168 1 CCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 252.157 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO3 AGYKPEGQFMCGNK-UHFFFAOYSA-N AGYKPEGQFMCGNK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434804 CCMSLIB00013641510 34523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922155 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34523 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 33865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922155 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33865 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 33804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922155 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33804 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00016341006 53566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922106 0.0 7.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53566 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 53499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922106 0.0 7.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53499 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 53735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922106 0.0 7.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53735 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 87015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922106 0.0 7.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87015 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016340395 87713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922054 0.0 7.0 0.0 331.202 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87713 1 Candidate Tryptophan-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 331.202 331.202 0 CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 331.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340395 CCMSLIB00016340395 66537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922054 0.0 7.0 0.0 331.202 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66537 1 Candidate Tryptophan-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 331.202 331.202 0 CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 331.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340395 CCMSLIB00006582200 29035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.922039 0.0 14.0 0.0 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29035 1 Gln-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582200 CCMSLIB00010122665 61021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922033 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61021 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122665 62220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.922033 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62220 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00016348253 62420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.922019 13.54719 6.0 0.0039978027 295.106 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62420 1 Putrescine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 295.102 272.114 1 Erythrose-4-phosphate_Amine_batch5_P5_D5.mzML:scan:1604 NCCCCNC[C@H](O)[C@H](O)COP(=O)(O)O InChI=1S/C8H21N2O6P/c9-3-1-2-4-10-5-7(11)8(12)6-16-17(13,14)15/h7-8,10-12H,1-6,9H2,(H2,13,14,15)/t7-,8+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 295.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H21N2O6P KRZSLRSAWXTXFT-JGVFFNPUSA-N KRZSLRSAWXTXFT Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016348253 CCMSLIB00011432756 6870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.922018 1.68553 8.0 0.0009765625 579.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6870 1 Trp-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29+,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432756 CCMSLIB00012332345 30105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.921991 0.0 6.0 0.0 242.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30105 1 mefenamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 242.118 241.11 1 Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) HYYBABOKPJLUIN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 242.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012332345 CCMSLIB00010144161 37708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921991 0.0 6.0 0.0 242.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37708 1 mefenamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 242.118 241.11 1 Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 """InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)""" HYYBABOKPJLUIN-UHFFFAOYSA-N 3 Positive MCE-DRUG 242.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010144161 CCMSLIB00006121742 52992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921965 0.0 6.0 0.0 181.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52992 1 Nicotinuric acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.061 0.0 1 c1cc(cnc1)C(=O)NCC(=O)O InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12) 1 Positive BIRMINGHAM-UHPLC-MS-POS 181.061 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H8N2O3 ZBSGKPYXQINNGF-UHFFFAOYSA-N ZBSGKPYXQINNGF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Nicotinic acid alkaloids|Small peptides Aminoacids|Pyridine alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121742 CCMSLIB00013640804 2400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2400 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 2387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2387 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 76948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76948 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 2496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2496 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 2461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2461 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 2323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2323 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 2475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2475 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 2507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2507 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 2376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2376 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 77136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77136 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 77105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77105 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 77154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77154 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 76990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76990 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 76871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76871 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 2443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2443 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 77089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77089 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 76967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76967 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 77062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921958 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77062 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00003137324 55285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.921942 0.0 6.0 0.0 162.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55285 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1 541151 C[N+](C)(C)C[C@@H](CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00012345748 55015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921921 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55015 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 55022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921921 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55022 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 55042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921921 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55042 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 55036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921921 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55036 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 55020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921921 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55020 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 55012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921921 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55012 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00013576718 42903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921841 0.0 10.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42903 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00010010606 75827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921832 3.8857 10.0 0.0010070801 259.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75827 1 Arg-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 259.176 258.169 1 CCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.176 UPDATE-SINGLE-ANNOTATED-SILVER Silver C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010606 CCMSLIB00010010606 75641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921832 3.8857 10.0 0.0010070801 259.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75641 1 Arg-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 259.176 258.169 1 CCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.176 UPDATE-SINGLE-ANNOTATED-SILVER Silver C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010606 CCMSLIB00010010606 75522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921832 3.8857 10.0 0.0010070801 259.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75522 1 Arg-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 259.176 258.169 1 CCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.176 UPDATE-SINGLE-ANNOTATED-SILVER Silver C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010606 CCMSLIB00010010606 75414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921832 3.8857 10.0 0.0010070801 259.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75414 1 Arg-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 259.176 258.169 1 CCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.176 UPDATE-SINGLE-ANNOTATED-SILVER Silver C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010606 CCMSLIB00010010606 75188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921832 3.8857 10.0 0.0010070801 259.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75188 1 Arg-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 259.176 258.169 1 CCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.176 UPDATE-SINGLE-ANNOTATED-SILVER Silver C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010606 CCMSLIB00010010606 75772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921832 3.8857 10.0 0.0010070801 259.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75772 1 Arg-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 259.176 258.169 1 CCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.176 UPDATE-SINGLE-ANNOTATED-SILVER Silver C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010606 CCMSLIB00010010606 76290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921832 3.8857 10.0 0.0010070801 259.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76290 1 Arg-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 259.176 258.169 1 CCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 259.176 UPDATE-SINGLE-ANNOTATED-SILVER Silver C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010606 CCMSLIB00016339701 41605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921811 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41605 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 42208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921811 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42208 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 67844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.921811 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67844 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 68067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.921811 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68067 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00005766958 31743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921769 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31743 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010109926 50212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921752 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50212 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006582336 3490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921697 0.0 20.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3490 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582336 CCMSLIB00010122665 40636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.921687 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40636 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005435542 43905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921676 2.69796 14.0 0.0010070801 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43905 1 hyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 373.275 408.288 1 547-75-1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13?,14-,15-,16+,17+,18+,20+,21-,22+,23?,24?/m1/s1 1 Positive BILELIB19 373.275 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-KWXDGCAGSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435542 CCMSLIB00005463909 30498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921673 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30498 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005463909 30369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921673 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30369 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00016211524 59760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921645 6.16119 7.0 0.0029907227 485.41 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59760 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00016211524 52910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.921645 6.16119 7.0 0.0029907227 485.41 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52910 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00010124668 23876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921637 0.0 7.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23876 1 SINAPIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124668 CCMSLIB00010124668 23907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921637 0.0 7.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23907 1 SINAPIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124668 CCMSLIB00013576709 57075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.921589 0.0 12.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57075 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.05 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576709 CCMSLIB00011432525 18008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921585 0.0 14.0 0.0 546.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18008 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432525 CCMSLIB00013641510 81482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921583 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81482 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 81483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921583 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81483 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 81481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921583 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81481 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00006581909 84171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921567 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84171 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00011432457 79844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921546 2.25117 6.0 0.0010070801 447.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79844 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 447.358 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 447.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432457 CCMSLIB00016340254 12972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921521 3.3433 11.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12972 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 12717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921521 3.3433 11.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12717 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 12782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921521 3.3433 11.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12782 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 61007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921521 3.3433 11.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61007 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 60959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921521 3.3433 11.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60959 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 61129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921521 3.3433 11.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61129 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00013576378 54934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92151 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54934 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576718 20180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921509 1.69775 8.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20180 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00006582275 23532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921461 1.8659 24.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23532 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582275 CCMSLIB00006582275 23595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921461 1.8659 24.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23595 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582275 CCMSLIB00010120209 60514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921459 0.0 20.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60514 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+NH4 426.321 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120209 CCMSLIB00013641423 78073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921425 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78073 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 19669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921425 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19669 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00005435561 5283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.921423 3.90117 17.0 0.0020141602 516.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5283 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 516.297 515.292 1 ?81-24-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 1 Positive BILELIB19 516.297 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435561 CCMSLIB00010010642 76890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921414 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76890 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 2335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921414 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2335 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00005463909 77044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921396 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77044 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00013576346 29641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921386 3.22246 12.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29641 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00013641423 37965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.921365 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37965 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 46315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921365 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46315 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00011435753 69546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921357 0.0 15.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69546 1 spermidine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435753 CCMSLIB00011435753 69319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921357 0.0 15.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69319 1 spermidine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435753 CCMSLIB00011435753 86288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921357 0.0 15.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86288 1 spermidine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435753 CCMSLIB00011435753 86262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921357 0.0 15.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86262 1 spermidine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435753 CCMSLIB00011435753 69499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921357 0.0 15.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69499 1 spermidine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435753 CCMSLIB00011435753 86143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921357 0.0 15.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86143 1 spermidine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435753 CCMSLIB00010011313 68364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921347 2.08038 6.0 0.0009765625 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68364 1 tryptamine-C21:0 ESI qTof Crude Dorrestein Emily Gentry M+H 469.415 468.408 1 CCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.415 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011313 CCMSLIB00010011313 709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921347 2.08038 6.0 0.0009765625 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_709 1 tryptamine-C21:0 ESI qTof Crude Dorrestein Emily Gentry M+H 469.415 468.408 1 CCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.415 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011313 CCMSLIB00016211526 31692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921338 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31692 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 75755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.921338 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75755 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00003137444 30647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921334 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30647 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00006680124 58435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921289 0.0 19.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58435 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00012884575 63647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.921268 50.91772 6.0 0.011001587 216.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63647 1 3-phenoxypyridine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 216.066 215.058 1 O=C(O)c1c(Oc2ccccc2)cccn1 InChI=1S/C12H9NO3/c14-12(15)11-10(7-4-8-13-11)16-9-5-2-1-3-6-9/h1-8H,(H,14,15) IBQCJIMAXSKLKT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 216.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H9NO3 IBQCJIMAXSKLKT-UHFFFAOYSA-N IBQCJIMAXSKLKT Organic oxygen compounds Organooxygen compounds Ethers Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012884575 CCMSLIB00012884575 63555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.921268 50.91772 6.0 0.011001587 216.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63555 1 3-phenoxypyridine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 216.066 215.058 1 O=C(O)c1c(Oc2ccccc2)cccn1 InChI=1S/C12H9NO3/c14-12(15)11-10(7-4-8-13-11)16-9-5-2-1-3-6-9/h1-8H,(H,14,15) IBQCJIMAXSKLKT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 216.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H9NO3 IBQCJIMAXSKLKT-UHFFFAOYSA-N IBQCJIMAXSKLKT Organic oxygen compounds Organooxygen compounds Ethers Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012884575 CCMSLIB00012884575 63550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.921268 50.91772 6.0 0.011001587 216.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63550 1 3-phenoxypyridine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 216.066 215.058 1 O=C(O)c1c(Oc2ccccc2)cccn1 InChI=1S/C12H9NO3/c14-12(15)11-10(7-4-8-13-11)16-9-5-2-1-3-6-9/h1-8H,(H,14,15) IBQCJIMAXSKLKT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 216.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H9NO3 IBQCJIMAXSKLKT-UHFFFAOYSA-N IBQCJIMAXSKLKT Organic oxygen compounds Organooxygen compounds Ethers Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012884575 CCMSLIB00012884575 63575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.921268 50.91772 6.0 0.011001587 216.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63575 1 3-phenoxypyridine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 216.066 215.058 1 O=C(O)c1c(Oc2ccccc2)cccn1 InChI=1S/C12H9NO3/c14-12(15)11-10(7-4-8-13-11)16-9-5-2-1-3-6-9/h1-8H,(H,14,15) IBQCJIMAXSKLKT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 216.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H9NO3 IBQCJIMAXSKLKT-UHFFFAOYSA-N IBQCJIMAXSKLKT Organic oxygen compounds Organooxygen compounds Ethers Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012884575 CCMSLIB00010011512 55555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921264 0.0 9.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55555 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 45070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.921264 0.0 9.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45070 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00013641423 31750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921221 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31750 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 75785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.921221 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75785 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00006452087 756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921207 102.07508 6.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_756 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00010116398 51899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.921191 0.0 10.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51899 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00005465219 56498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.92119 2.58711 16.0 0.0010070801 389.269 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56498 1 """(4R,E)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.268 406.272 1 [H][C@@]1([C@H](O)[C@@H]2O)C[C@H](O)CC[C@]1(C)[C@@H]3[C@@]2([C@H](CC[C@@H]4[C@H](C)/C=C/C(O)=O)[C@]4(C)CC3)[H] """InChI=1S/C24H38O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h4,7,13-18,20-22,25,28-29H,5-6,8-12H2,1-3H3,(H,26,27)/b7-4+/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 389.268 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 OVBZFPUPFCLMFP-JVKJFCMBSA-N OVBZFPUPFCLMFP Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465219 CCMSLIB00010109926 16487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.921188 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16487 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005463721 22532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921165 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22532 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00016339583 79474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921134 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79474 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 51387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921134 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51387 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00006437754 64850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921111 0.0 13.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64850 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00010109926 42383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.921102 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42383 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00016339112 61114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92108 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61114 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 61318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92108 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61318 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 60985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92108 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60985 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 12943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92108 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12943 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 13284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92108 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13284 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 12755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92108 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12755 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 61364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92108 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61364 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 61344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92108 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61344 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 13309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92108 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13309 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 13246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92108 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13246 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00011434800 75173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921047 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75173 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 51848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.921047 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51848 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 74661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921047 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74661 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 74939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921047 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74939 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 51556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.921047 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51556 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 51715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.921047 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51715 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00016341413 919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.921016 0.0 6.0 0.0 516.442 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_919 1 Candidate Phenylalanine-C24:0 (delta mass:350.3555) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 516.442 516.442 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C33H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32(35)34-31(33(36)37)29-30-26-23-22-24-27-30/h22-24,26-27,31H,2-21,25,28-29H2,1H3,(H,34,35)(H,36,37) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 516.442 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C33H57NO3 KHBWFDXULWZQOV-UHFFFAOYSA-N KHBWFDXULWZQOV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341413 CCMSLIB00016341413 23730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921016 0.0 6.0 0.0 516.442 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23730 1 Candidate Phenylalanine-C24:0 (delta mass:350.3555) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 516.442 516.442 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C33H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32(35)34-31(33(36)37)29-30-26-23-22-24-27-30/h22-24,26-27,31H,2-21,25,28-29H2,1H3,(H,34,35)(H,36,37) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 516.442 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C33H57NO3 KHBWFDXULWZQOV-UHFFFAOYSA-N KHBWFDXULWZQOV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341413 CCMSLIB00013641423 58253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921004 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58253 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 1920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.921004 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1920 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013576161 20159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.921002 0.0 7.0 0.0 210.061 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20159 1 citric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 210.061 192.027 1 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 210.061 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N KRKNYBCHXYNGOX Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576161 CCMSLIB00013641423 49117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.921 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49117 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 58082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.921 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58082 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00016211526 46082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920947 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46082 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 6325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920947 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6325 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016340144 38801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920917 0.0 8.0 0.0 275.139 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38801 1 Candidate Tryptophan-C4:0 (delta mass:70.0423) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 275.139 275.139 0 CCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H18N2O3/c1-2-5-14(18)17-13(15(19)20)8-10-9-16-12-7-4-3-6-11(10)12/h3-4,6-7,9,13,16H,2,5,8H2,1H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 275.139 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H18N2O3 WWXDRBYADDOKQM-UHFFFAOYSA-N WWXDRBYADDOKQM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340144 CCMSLIB00006582200 56770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920913 0.0 14.0 0.0 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56770 1 Gln-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582200 CCMSLIB00006582200 56067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920913 0.0 14.0 0.0 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56067 1 Gln-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582200 CCMSLIB00006582739 84307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920886 3.7389 16.0 0.001953125 522.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84307 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582739 CCMSLIB00006582739 84321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920886 3.7389 16.0 0.001953125 522.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84321 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582739 CCMSLIB00016340262 12715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920883 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12715 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 60958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920883 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60958 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 13081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920883 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13081 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 13105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920883 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13105 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 61221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920883 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61221 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 61201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920883 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61201 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00006582503 37086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.92087 1.92017 18.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37086 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582503 CCMSLIB00013576291 17754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920863 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17754 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 37728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920863 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37728 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 37713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920863 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37713 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 17781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920863 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17781 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582261 381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920856 0.0 17.0 0.0 546.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_381 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00011432544 842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920841 1.8659 20.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_842 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00011432544 789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920841 1.8659 20.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_789 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00010010754 50202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920832 2.55406 6.0 0.0010070801 394.307 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50202 1 His-C16:0 ESI qTof Crude Dorrestein Emily Gentry M+H 394.306 393.299 1 CCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C22H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)25-19(22(27)28)18-20-23-16-17-24-20/h16-17,19H,2-15,18H2,1H3,(H,23,24)(H,25,26)(H,27,28) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 394.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H39N3O3 IMGVPIAPPFJFBV-UHFFFAOYSA-N IMGVPIAPPFJFBV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010754 CCMSLIB00010010754 80044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920832 2.55406 6.0 0.0010070801 394.307 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80044 1 His-C16:0 ESI qTof Crude Dorrestein Emily Gentry M+H 394.306 393.299 1 CCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C22H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)25-19(22(27)28)18-20-23-16-17-24-20/h16-17,19H,2-15,18H2,1H3,(H,23,24)(H,25,26)(H,27,28) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 394.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H39N3O3 IMGVPIAPPFJFBV-UHFFFAOYSA-N IMGVPIAPPFJFBV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010754 CCMSLIB00006400017 37227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920736 7.18319 10.0 0.0029907227 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37227 1 tomatidine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 416.35 415.345 1 OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5OC6(NCC(C)CC6)C(C)C54)C1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3 1 Positive BMDMS-NP 416.35 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006400017 CCMSLIB00016339506 30757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920715 0.0 7.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30757 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 46313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920715 0.0 7.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46313 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 30522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920715 0.0 7.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30522 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 46753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920715 0.0 7.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46753 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00005748443 66041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920704 3.79808 8.0 0.0010070801 265.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66041 1 Massbank:PR311013 Feruloyl putrescine (isomer of 1173) ESI qTof Isolated Massbank Massbank M+H 265.155 0.0 1 O=C(C=CC=1C=CC(O)=C(OC)C=1)NCCCCN 1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18) 3 Positive MASSBANK 265.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H20N2O3 SFUVCMKSYKHYLD-UHFFFAOYSA-N SFUVCMKSYKHYLD Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005748443 CCMSLIB00005748443 3152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.920704 3.79808 8.0 0.0010070801 265.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_3152 1 Massbank:PR311013 Feruloyl putrescine (isomer of 1173) ESI qTof Isolated Massbank Massbank M+H 265.155 0.0 1 O=C(C=CC=1C=CC(O)=C(OC)C=1)NCCCCN 1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18) 3 Positive MASSBANK 265.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H20N2O3 SFUVCMKSYKHYLD-UHFFFAOYSA-N SFUVCMKSYKHYLD Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005748443 CCMSLIB00006582212 60725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920691 1.87298 17.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60725 1 Lys-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582212 CCMSLIB00016340998 41582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920676 0.0 7.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41582 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 41630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920676 0.0 7.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41630 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00003136549 64004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920675 0.0 8.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64004 1 Spectral Match to Dimethyl sebacate from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 231.159 230.152 1 106796 COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N ALOUNLDAKADEEB Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136549 CCMSLIB00016341394 87138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920648 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87138 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00016341394 6490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920648 1.99932 6.0 0.0009765625 488.446 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6490 1 Candidate Tyramine-C24:0 (delta mass:350.3552) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 488.447 488.447 0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 488.447 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H57NO2 XCBHQBOPFMVQJD-UHFFFAOYSA-N XCBHQBOPFMVQJD Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341394 CCMSLIB00005766805 47281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920637 3.33134 8.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47281 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00016340264 67929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920625 0.0 7.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67929 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 41755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920625 0.0 7.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41755 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 41349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920625 0.0 7.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41349 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00003135514 5783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.920593 2.72146 9.0 0.0010070801 370.051 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5783 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00010125189 70428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920589 0.0 6.0 0.0 155.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70428 1 """3,4-DIHYDROXYBENZOIC ACID CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 155.034 0.0 1 O=C(O)c1ccc(O)c(O)c1 """InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)""" 3 Positive BERKELEY-LAB 155.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O4 YQUVCSBJEUQKSH-UHFFFAOYSA-N YQUVCSBJEUQKSH Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125189 CCMSLIB00005464707 79325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920567 0.0 15.0 0.0 343.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79325 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 343.263 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 343.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464707 CCMSLIB00010103136 15955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920566 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15955 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00013576378 85419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920561 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85419 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013641510 23436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920557 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23436 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 23077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920557 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23077 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 23461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920557 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23461 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 23117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920557 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23117 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00016339583 52880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920502 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52880 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 36411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920502 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36411 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00003139779 46281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920496 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46281 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00006582107 23447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920491 3.91769 16.0 0.0019836426 506.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23447 1 Met-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-10-26(33)30-24(27(34)35)12-14-36-4)21-8-9-22-20-7-6-18-15-19(31)11-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S LKUHGQIXJRDHNR-LSFYHZGBSA-N LKUHGQIXJRDHNR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582107 CCMSLIB00013015818 16575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920489 0.0 11.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16575 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00010010817 86708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920484 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86708 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 54662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920484 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54662 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 54677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920484 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54677 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 54678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920484 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54678 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 54668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920484 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54668 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 54671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920484 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54671 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 54665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920484 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54665 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 54674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920484 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54674 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 53208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920484 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53208 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 54659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920484 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54659 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00006118582 35173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920476 2.16859 18.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35173 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118582 CCMSLIB00005884103 61978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920455 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61978 1 L-ARGININE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 175.119 0.0 1 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 1 Positive GNPS-LIBRARY 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884103 CCMSLIB00010109926 84999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920447 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84999 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005723372 64784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920434 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64784 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920434 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64812 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920434 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64801 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920434 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64797 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920434 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64794 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920434 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64799 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 64817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920434 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64817 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005435563 1337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920433 4.13019 17.0 0.0019836426 480.277 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1337 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 480.279 515.292 1 ?81-24-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 1 Positive BILELIB19 480.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435563 CCMSLIB00013583465 85898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920406 2.73333 15.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85898 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00010103136 44593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920385 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44593 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00003139668 17053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920359 7.6433 6.0 0.0029907227 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_17053 1 Spectral Match to Dioctyl phthalate from NIST14 ESI qTof Isolated Data from Maria Maansson Data deposited by marjo M+H 391.287 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.287 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139668 CCMSLIB00011432730 6830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920347 2.06211 13.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6830 1 Leu-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432730 CCMSLIB00011432730 6817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920347 2.06211 13.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6817 1 Leu-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432730 CCMSLIB00016340998 75987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920301 0.0 11.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75987 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 76264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920301 0.0 11.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76264 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00013576248 43750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92028 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43750 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 43751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.92028 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43751 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00005723372 11595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920246 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11595 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 11593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920246 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11593 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 11612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920246 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11612 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 11590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920246 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11590 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 11608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920246 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11608 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 11581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920246 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11581 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 11597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920246 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11597 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00016211983 35587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920238 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35587 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00010011313 84083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920188 2.08038 6.0 0.0009765625 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84083 1 tryptamine-C21:0 ESI qTof Crude Dorrestein Emily Gentry M+H 469.415 468.408 1 CCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.415 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011313 CCMSLIB00016211526 8717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920188 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8717 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00010011313 15162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920188 2.08038 6.0 0.0009765625 469.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15162 1 tryptamine-C21:0 ESI qTof Crude Dorrestein Emily Gentry M+H 469.415 468.408 1 CCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.415 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011313 CCMSLIB00016211526 30556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920188 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30556 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 81417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.920146 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81417 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 21284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920146 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21284 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00010010665 19702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920136 0.0 9.0 0.0 359.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19702 1 Trp-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 359.233 358.226 1 CCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 359.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010665 CCMSLIB00010010665 32332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920136 0.0 9.0 0.0 359.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32332 1 Trp-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 359.233 358.226 1 CCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-8-13-20(24)23-19(21(25)26)14-16-15-22-18-12-10-9-11-17(16)18/h9-12,15,19,22H,2-8,13-14H2,1H3,(H,23,24)(H,25,26) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 359.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C21H30N2O3 AYFVGKNJGXCSDI-UHFFFAOYSA-N AYFVGKNJGXCSDI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010665 CCMSLIB00013641324 32510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.92011 0.0 6.0 0.0 238.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32510 1 3-hydroxypropionyl phenylalanine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 238.107 237.1 1 O=C(CCO)N[C@@H](Cc1ccccc1)C(=O)O """InChI=1S/C12H15NO4/c14-7-6-11(15)13-10(12(16)17)8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,15)(H,16,17)/t10-/m0/s1""" """InChI=1S/C12H15NO4/c14-7-6-11(15)13-10(12(16)17)8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,15)(H,16,17)/t10-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 238.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H15NO4 JHZGBDPTYDUMEW-JTQLQIEISA-N JHZGBDPTYDUMEW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641324 CCMSLIB00010011164 13342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920106 3.10609 6.0 0.0010070801 324.229 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13342 1 His-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 324.228 323.221 1 CCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C17H29N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h11-12,14H,2-10,13H2,1H3,(H,18,19)(H,20,21)(H,22,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 324.228 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H29N3O3 YBPGJGOEOLDDKH-UHFFFAOYSA-N YBPGJGOEOLDDKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011164 CCMSLIB00010011164 12603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920106 3.10609 6.0 0.0010070801 324.229 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12603 1 His-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 324.228 323.221 1 CCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C17H29N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h11-12,14H,2-10,13H2,1H3,(H,18,19)(H,20,21)(H,22,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 324.228 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H29N3O3 YBPGJGOEOLDDKH-UHFFFAOYSA-N YBPGJGOEOLDDKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011164 CCMSLIB00010011164 60894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920106 3.10609 6.0 0.0010070801 324.229 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60894 1 His-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 324.228 323.221 1 CCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C17H29N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h11-12,14H,2-10,13H2,1H3,(H,18,19)(H,20,21)(H,22,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 324.228 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H29N3O3 YBPGJGOEOLDDKH-UHFFFAOYSA-N YBPGJGOEOLDDKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011164 CCMSLIB00010011164 13208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920106 3.10609 6.0 0.0010070801 324.229 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13208 1 His-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 324.228 323.221 1 CCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C17H29N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h11-12,14H,2-10,13H2,1H3,(H,18,19)(H,20,21)(H,22,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 324.228 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H29N3O3 YBPGJGOEOLDDKH-UHFFFAOYSA-N YBPGJGOEOLDDKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011164 CCMSLIB00010011164 13409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920106 3.10609 6.0 0.0010070801 324.229 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13409 1 His-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 324.228 323.221 1 CCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C17H29N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h11-12,14H,2-10,13H2,1H3,(H,18,19)(H,20,21)(H,22,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 324.228 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H29N3O3 YBPGJGOEOLDDKH-UHFFFAOYSA-N YBPGJGOEOLDDKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011164 CCMSLIB00003135123 4335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9201 0.0 17.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4335 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00003135123 77997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920094 0.0 17.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77997 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00005766958 7034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920077 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7034 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00011432509 62756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.920072 3.3937 24.0 0.0020141602 593.502 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62756 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00016340264 64568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920061 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64568 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 20862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.920061 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20862 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 64229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920061 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64229 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00011434800 19314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920036 0.0 8.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19314 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00010109926 72109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.920026 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72109 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00003137635 87811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.920015 19.66804 6.0 0.0029907227 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87811 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 152.06 0.0 1 73405 3 Positive GNPS-NIST14-MATCHES 152.06 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137635 CCMSLIB00013641396 49838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919971 0.0 7.0 0.0 329.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49838 1 3-hydroxydecanoyl serotonin [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 329.222 346.226 1 CCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C20H30N2O3/c1-2-3-4-5-6-7-16(23)13-20(25)21-11-10-15-14-22-19-9-8-17(24)12-18(15)19/h8-9,12,14,16,22-24H,2-7,10-11,13H2,1H3,(H,21,25)""" """InChI=1S/C20H30N2O3/c1-2-3-4-5-6-7-16(23)13-20(25)21-11-10-15-14-22-19-9-8-17(24)12-18(15)19/h8-9,12,14,16,22-24H,2-7,10-11,13H2,1H3,(H,21,25) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 329.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O3 LHVWDLXKCHSYFI-UHFFFAOYSA-N LHVWDLXKCHSYFI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641396 CCMSLIB00003140100 56607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919969 4.56759 8.0 0.0009918213 217.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56607 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013576351 54262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919912 1.05397 12.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54262 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00010109926 66066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91991 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66066 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006680045 22603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919909 0.0 15.0 0.0 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22603 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037271 M+H 450.321 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1""" 3 positive MONA 450.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680045 CCMSLIB00005463880 33243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919834 2.73333 16.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33243 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00016340395 40172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919824 0.0 7.0 0.0 331.202 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40172 1 Candidate Tryptophan-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 331.202 331.202 0 CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 331.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340395 CCMSLIB00016340395 34148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919824 0.0 7.0 0.0 331.202 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34148 1 Candidate Tryptophan-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 331.202 331.202 0 CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 331.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340395 CCMSLIB00011432510 83880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919814 1.691 21.0 0.0009765625 577.506 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83880 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00006582263 32367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.919794 0.0 20.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32367 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 32355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.919794 0.0 20.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32355 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00011434811 86857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919788 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86857 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 86211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919788 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86211 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 86273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919788 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86273 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 6279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919788 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6279 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 5842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919788 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5842 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 5886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919788 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5886 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00003139133 84976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919777 0.0 14.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84976 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00016349660 32963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919776 0.0 6.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32963 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 33004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919776 0.0 6.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33004 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 33002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919776 0.0 6.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33002 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 33091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919776 0.0 6.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33091 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 37576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919776 0.0 6.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37576 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 37605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919776 0.0 6.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37605 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 37547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919776 0.0 6.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37547 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 37549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919776 0.0 6.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37549 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 37534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919776 0.0 6.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37534 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016349660 33181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919776 0.0 6.0 0.0 238.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33181 1 GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 238.18 237.173 1 Safranal_Amine_batch2_P2_B3.mzML:scan:4771 CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 238.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H23NO2 ILBBUABYDDWOOM-UHFFFAOYSA-N ILBBUABYDDWOOM Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016349660 CCMSLIB00016339638 32793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919767 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32793 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 75432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919767 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75432 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 75388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919767 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75388 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 32228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919767 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32228 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 75683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919767 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75683 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 32294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919767 0.0 6.0 0.0 264.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32294 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00000578852 78046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919688 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78046 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00006582258 56753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919684 3.74145 18.0 0.0020141602 538.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56753 1 Glu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-24(34)30-21(27(37)38)7-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(31)12-16(28)13-22(26)32/h15-23,26,31-33H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 CBUKBSJQVLLDJT-OWWNDVJESA-N CBUKBSJQVLLDJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582258 CCMSLIB00006582258 56060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919684 3.74145 18.0 0.0020141602 538.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56060 1 Glu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-24(34)30-21(27(37)38)7-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(31)12-16(28)13-22(26)32/h15-23,26,31-33H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 CBUKBSJQVLLDJT-OWWNDVJESA-N CBUKBSJQVLLDJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582258 CCMSLIB00006582258 56763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919684 3.74145 18.0 0.0020141602 538.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56763 1 Glu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-24(34)30-21(27(37)38)7-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(31)12-16(28)13-22(26)32/h15-23,26,31-33H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 CBUKBSJQVLLDJT-OWWNDVJESA-N CBUKBSJQVLLDJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582258 CCMSLIB00006582258 56049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919684 3.74145 18.0 0.0020141602 538.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56049 1 Glu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-24(34)30-21(27(37)38)7-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(31)12-16(28)13-22(26)32/h15-23,26,31-33H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 CBUKBSJQVLLDJT-OWWNDVJESA-N CBUKBSJQVLLDJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582258 CCMSLIB00016343993 65210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919664 0.0 9.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65210 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 9804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919664 0.0 9.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9804 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 65213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919664 0.0 9.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65213 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 9808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919664 0.0 9.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9808 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 9807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919664 0.0 9.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9807 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 65214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919664 0.0 9.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65214 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00013576357 65107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919656 0.0 7.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65107 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00000479747 16499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919636 43.91018 7.0 0.0079956055 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16499 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00016211526 6280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919625 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6280 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 68937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919625 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68937 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00010108683 66549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919605 11.27516 15.0 0.0040283203 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66549 1 Arachidic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+2Na 357.274 0.0 1 CCCCCCCCCCCCCCCCCCCC(=O)O """InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)""" 3 Positive BERKELEY-LAB 357.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H40O2 VKOBVWXKNCXXDE-UHFFFAOYSA-N VKOBVWXKNCXXDE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108683 CCMSLIB00010108683 66402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919605 11.27516 15.0 0.0040283203 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66402 1 Arachidic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+2Na 357.274 0.0 1 CCCCCCCCCCCCCCCCCCCC(=O)O """InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)""" 3 Positive BERKELEY-LAB 357.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H40O2 VKOBVWXKNCXXDE-UHFFFAOYSA-N VKOBVWXKNCXXDE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108683 CCMSLIB00016211526 55290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919579 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55290 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 24184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919579 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24184 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00000569952 65092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91957 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65092 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00006582238 61539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.919569 1.92736 16.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61539 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582238 CCMSLIB00010011512 30848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919538 0.0 9.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30848 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 46913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919538 0.0 9.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46913 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00013576591 40766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919535 0.0 20.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40766 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00016211526 13517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919508 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13517 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 1205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919508 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1205 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211983 37463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919482 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37463 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00013583465 23834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.919471 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23834 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00000567923 30321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919453 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30321 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00005733063 42305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919452 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42305 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00000569952 5365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.919452 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5365 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00005733063 15439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.919452 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15439 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00016211526 42541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919419 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42541 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 22774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919419 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22774 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00006581917 48501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919419 0.0 16.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48501 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00005766958 34359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919395 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34359 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006680124 35862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91939 2.29067 18.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35862 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00011435413 41706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919381 0.0 6.0 0.0 330.264 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41706 1 Ser-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 330.264 329.257 1 CCCCCCCCCCCCCCC(NC(C(O)=O)CO)=O InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)19-16(15-20)18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H35NO4 CYABBZNDBQHWMH-UHFFFAOYSA-N CYABBZNDBQHWMH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435413 CCMSLIB00011435413 41709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919381 0.0 6.0 0.0 330.264 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41709 1 Ser-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 330.264 329.257 1 CCCCCCCCCCCCCCC(NC(C(O)=O)CO)=O InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)19-16(15-20)18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H35NO4 CYABBZNDBQHWMH-UHFFFAOYSA-N CYABBZNDBQHWMH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435413 CCMSLIB00013641423 6149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919381 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6149 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 46119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919381 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46119 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00010119740 24359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919345 0.0 7.0 0.0 339.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24359 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119740 CCMSLIB00016339106 85970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919333 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85970 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 85899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919333 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85899 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 85778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919333 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85778 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 68943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919333 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68943 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 68736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919333 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68736 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 69462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919333 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69462 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 86237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919333 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86237 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 69048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919333 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69048 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00005766958 15779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.919326 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15779 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 8103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919283 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8103 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013576591 37850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919282 1.55448 13.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37850 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00011434790 63291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919276 0.0 6.0 0.0 238.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63291 1 dopamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 238.144 237.136 1 CCCCC(NCCC1=CC(O)=C(O)C=C1)=O InChI=1S/C13H19NO3/c1-2-3-4-13(17)14-8-7-10-5-6-11(15)12(16)9-10/h5-6,9,15-16H,2-4,7-8H2,1H3,(H,14,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 238.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO3 UTQHHIQJRVUOGB-UHFFFAOYSA-N UTQHHIQJRVUOGB Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434790 CCMSLIB00011434790 63296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919276 0.0 6.0 0.0 238.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63296 1 dopamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 238.144 237.136 1 CCCCC(NCCC1=CC(O)=C(O)C=C1)=O InChI=1S/C13H19NO3/c1-2-3-4-13(17)14-8-7-10-5-6-11(15)12(16)9-10/h5-6,9,15-16H,2-4,7-8H2,1H3,(H,14,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 238.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO3 UTQHHIQJRVUOGB-UHFFFAOYSA-N UTQHHIQJRVUOGB Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434790 CCMSLIB00003134637 80548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.919255 0.0 16.0 0.0 538.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80548 1 Spectral Match to Taurocholic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 538.281 0.0 1 81243 3 Positive GNPS-NIST14-MATCHES 538.281 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134637 CCMSLIB00005435524 84304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919254 0.0 18.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84304 1 glycohyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 32747-08-03 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435524 CCMSLIB00006582503 6958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919243 0.0 21.0 0.0 540.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6958 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582503 CCMSLIB00006582067 3377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.919203 1.84834 15.0 0.0010375977 561.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3377 1 Trp-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 561.368 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30-,32+,34+,35-/m1/s1 2 Positive BILELIB19 561.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-KKWCAZEVSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582067 CCMSLIB00005435562 80551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.919183 2.02108 18.0 0.0010070801 498.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80551 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 498.287 515.292 1 ?81-24-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 1 Positive BILELIB19 498.287 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435562 CCMSLIB00012434904 16460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919169 0.0 6.0 0.0 360.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16460 1 trans-Clovamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 360.108 359.1 1 O=C(/C=C/c1cc(O)c(O)cc1)N[C@@H](Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/m0/s1 GPZFXSWMDFBRGS-UXONFWTHSA-N 1 Positive MSNLIB-POSITIVE 360.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H17NO7 GPZFXSWMDFBRGS-UXONFWTHSA-N GPZFXSWMDFBRGS Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012434904 CCMSLIB00012434904 16456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919169 0.0 6.0 0.0 360.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16456 1 trans-Clovamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 360.108 359.1 1 O=C(/C=C/c1cc(O)c(O)cc1)N[C@@H](Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/m0/s1 GPZFXSWMDFBRGS-UXONFWTHSA-N 1 Positive MSNLIB-POSITIVE 360.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H17NO7 GPZFXSWMDFBRGS-UXONFWTHSA-N GPZFXSWMDFBRGS Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012434904 CCMSLIB00012434904 16465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919169 0.0 6.0 0.0 360.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16465 1 trans-Clovamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 360.108 359.1 1 O=C(/C=C/c1cc(O)c(O)cc1)N[C@@H](Cc1cc(O)c(O)cc1)C(=O)O InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/m0/s1 GPZFXSWMDFBRGS-UXONFWTHSA-N 1 Positive MSNLIB-POSITIVE 360.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H17NO7 GPZFXSWMDFBRGS-UXONFWTHSA-N GPZFXSWMDFBRGS Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012434904 CCMSLIB00003134673 88063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919166 5.12115 6.0 0.0040283203 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88063 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 786.604 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.604 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134673 CCMSLIB00003134673 88055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919166 5.12115 6.0 0.0040283203 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88055 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 786.604 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.604 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134673 CCMSLIB00003134673 88059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919166 5.12115 6.0 0.0040283203 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88059 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 786.604 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.604 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134673 CCMSLIB00003134673 88061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919166 5.12115 6.0 0.0040283203 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88061 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 786.604 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.604 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134673 CCMSLIB00003134673 88065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919166 5.12115 6.0 0.0040283203 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88065 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 786.604 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.604 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134673 CCMSLIB00003134673 88057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919166 5.12115 6.0 0.0040283203 786.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88057 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by lamccall M+H 786.604 785.594 1 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3 Positive GNPS-NIST14-MATCHES 786.604 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134673 CCMSLIB00013576491 70014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919163 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70014 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00016339688 74184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919138 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74184 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 52222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919138 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52222 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 75206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919138 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75206 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 51869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919138 3.58739 8.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51869 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00006582165 19969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.919135 1.92017 15.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19969 1 Phe-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-23-19-29(36)27-18-22(35)13-15-33(27,3)26(23)14-16-32(24,25)2/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 QACHFJUEZNFUSH-WBSJDDGASA-N QACHFJUEZNFUSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582165 CCMSLIB00010122665 55344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919133 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55344 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00016340538 68601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919082 0.0 9.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68601 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 68617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919082 0.0 9.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68617 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 30071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919082 0.0 9.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30071 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 30045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919082 0.0 9.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30045 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00010103136 37476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919056 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37476 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00013015818 68576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919034 0.0 11.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68576 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00012332345 51955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.919019 4.09644 6.0 0.0009918213 242.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51955 1 mefenamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 242.118 241.11 1 Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) HYYBABOKPJLUIN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 242.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012332345 CCMSLIB00011435627 6294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.919017 1.90213 8.0 0.0009765625 513.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6294 1 Trp-C21:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 513.405 512.398 1 CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C32H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(35)34-30(32(36)37)25-27-26-33-29-23-21-20-22-28(27)29/h20-23,26,30,33H,2-19,24-25H2,1H3,(H,34,35)(H,36,37) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 513.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H52N2O3 YABUWBPQRLBMBL-UHFFFAOYSA-N YABUWBPQRLBMBL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435627 CCMSLIB00011435627 86874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919017 1.90213 8.0 0.0009765625 513.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86874 1 Trp-C21:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 513.405 512.398 1 CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C32H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(35)34-30(32(36)37)25-27-26-33-29-23-21-20-22-28(27)29/h20-23,26,30,33H,2-19,24-25H2,1H3,(H,34,35)(H,36,37) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 513.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H52N2O3 YABUWBPQRLBMBL-UHFFFAOYSA-N YABUWBPQRLBMBL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435627 CCMSLIB00011435627 87205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919017 1.90213 8.0 0.0009765625 513.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87205 1 Trp-C21:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 513.405 512.398 1 CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C32H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(35)34-30(32(36)37)25-27-26-33-29-23-21-20-22-28(27)29/h20-23,26,30,33H,2-19,24-25H2,1H3,(H,34,35)(H,36,37) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 513.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H52N2O3 YABUWBPQRLBMBL-UHFFFAOYSA-N YABUWBPQRLBMBL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435627 CCMSLIB00011435627 87204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919017 1.90213 8.0 0.0009765625 513.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87204 1 Trp-C21:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 513.405 512.398 1 CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C32H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(35)34-30(32(36)37)25-27-26-33-29-23-21-20-22-28(27)29/h20-23,26,30,33H,2-19,24-25H2,1H3,(H,34,35)(H,36,37) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 513.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H52N2O3 YABUWBPQRLBMBL-UHFFFAOYSA-N YABUWBPQRLBMBL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435627 CCMSLIB00003137444 67480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.919009 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67480 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00005716807 21953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.919007 1.92017 18.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21953 1 Phenylalanine deoxycholic acid LC-ESI Orbitrap Other Dorrestein lfnothias M+H 540.368 0.0 1 C[C@H](CCC(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 3 Positive GNPS-LIBRARY 540.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716807 CCMSLIB00010011512 21233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918967 0.0 9.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21233 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 61760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918967 0.0 9.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61760 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00012871603 62429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918932 0.0 7.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62429 1 2-(cyclobutylformamido)propanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 172.097 171.09 1 CC(NC(=O)C1CCC1)C(=O)O InChI=1S/C8H13NO3/c1-5(8(11)12)9-7(10)6-3-2-4-6/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12) DDOSHTXABJZKFX-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO3 DDOSHTXABJZKFX-UHFFFAOYSA-N DDOSHTXABJZKFX Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012871603 CCMSLIB00013641423 61321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.918901 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61321 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 13249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918901 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13249 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00006582458 80937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918829 4.07438 14.0 0.0020141602 494.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80937 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582458 CCMSLIB00006680124 55324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91882 0.0 18.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55324 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00013641510 28898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91882 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28898 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 29156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91882 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29156 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 29596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91882 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29596 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 29172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91882 0.0 10.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29172 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00005463909 1057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918769 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1057 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00016211983 67933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.918769 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67933 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00003135837 161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918737 9.74138 7.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_161 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00005464535 84760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.918721 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84760 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582190 17016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918718 0.0 16.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17016 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00005788126 62307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918646 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62307 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00006118698 69988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.918645 0.0 10.0 0.0 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69988 1 (-)-Cinchonidine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 295.181 0.0 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cccc4)O InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 295.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-KODHJQJWSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118698 CCMSLIB00013015818 79483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918642 0.0 11.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79483 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00016340981 39081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.918629 0.0 9.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39081 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 27723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918629 0.0 9.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27723 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00013940615 18828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918627 0.0 9.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18828 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00003134812 4876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.918598 0.0 7.0 0.0 279.231 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4876 1 Spectral Match to 9(10)-EpOME from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 279.231 0.0 1 3 Positive GNPS-NIST14-MATCHES 279.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134812 CCMSLIB00011432467 80961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918595 2.24107 18.0 0.0010070801 449.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80961 1 1,3-diaminopropane-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 449.374 448.366 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O3/c1-17(5-8-24(32)29-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,30-31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1 1 Positive BILELIB19 449.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O3 CKINLYUESGTGNK-KYNCMJSCSA-N CKINLYUESGTGNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432467 CCMSLIB00013576378 44670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.918589 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44670 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00003140113 64298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.918553 5.44717 8.0 0.0009918213 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64298 1 Spectral Match to L-Tyrosine from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by rsilva M+H 182.08 181.074 1 60184 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 3 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140113 CCMSLIB00016341804 19882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918541 0.0 18.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19882 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00012176429 74131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.918528 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74131 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00005464535 49800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918521 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49800 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582277 64152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918463 3.62023 18.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64152 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 20841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.918463 3.62023 18.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20841 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 64193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918463 3.62023 18.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64193 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 64153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918463 3.62023 18.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64153 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 64139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918463 3.62023 18.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64139 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 64137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918463 3.62023 18.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64137 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 64143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918463 3.62023 18.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64143 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 64142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918463 3.62023 18.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64142 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00000567923 84071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918452 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84071 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00003139049 15781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918449 0.0 16.0 0.0 538.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15781 1 Spectral Match to Taurocholic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 538.281 0.0 1 81243 3 Positive GNPS-NIST14-MATCHES 538.281 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139049 CCMSLIB00013576344 66956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.918407 3.22246 12.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66956 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576344 CCMSLIB00006581909 63191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918398 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63191 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00000479747 37655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918398 49.44086 6.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37655 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00006581909 63376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918398 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63376 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00016339583 19386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918375 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19386 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 77915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.918375 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77915 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00006582238 61540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918348 1.92736 17.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61540 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582238 CCMSLIB00013641458 44889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.918344 4.49453 8.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44889 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 55507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918344 4.49453 8.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55507 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 44922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.918344 4.49453 8.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44922 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 55708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918344 4.49453 8.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55708 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00003137402 71082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.918343 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71082 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005766958 63745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918335 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63745 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016339730 46562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918333 3.69948 6.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46562 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 37811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.918333 3.69948 6.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37811 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 38112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.918333 3.69948 6.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38112 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 45919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918333 3.69948 6.0 0.0010070801 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45919 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00006582067 60756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918302 1.84834 12.0 0.0010375977 561.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60756 1 Trp-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 561.368 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30-,32+,34+,35-/m1/s1 2 Positive BILELIB19 561.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-KKWCAZEVSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582067 CCMSLIB00005463909 11258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918276 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11258 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00006582434 80899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918255 0.0 21.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80899 1 Ile/Leu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27?,29-,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582434 CCMSLIB00006582434 80910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918255 0.0 21.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80910 1 Ile/Leu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27?,29-,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582434 CCMSLIB00011435676 51606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918251 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51606 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 74740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918251 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74740 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00010130405 57567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91822 3.19557 12.0 0.001953125 611.199 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57567 1 hesperidin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 611.197 610.19 1 COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 """InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1""" QUQPHWDTPGMPEX-QJBIFVCTSA-N 3 Positive MCE-DRUG 611.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010130405 CCMSLIB00003139932 57377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918206 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57377 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 49016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918206 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49016 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00013641458 85757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.918192 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85757 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 68707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918192 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68707 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 85850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.918192 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85850 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 68849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918192 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68849 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 69556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918192 4.49453 11.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69556 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00012345748 2333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918176 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2333 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 2381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918176 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2381 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 2339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918176 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2339 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 2341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918176 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2341 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 2335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918176 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2335 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 2379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918176 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2379 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012079083 41783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918151 2.10531 17.0 0.0010070801 478.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41783 1 gamma-aminobutyrodeoxycholic acid (GABA-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079083 CCMSLIB00003139133 60639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918143 0.0 15.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60639 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 61155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918143 0.0 15.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61155 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 20660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918143 0.0 15.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20660 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 20897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918143 0.0 15.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20897 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00006581978 23567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918126 1.86603 22.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23567 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581978 CCMSLIB00016339583 25231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918115 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25231 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 55185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918115 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55185 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00005766958 26805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.918114 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26805 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005435562 15783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918088 2.02108 18.0 0.0010070801 498.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15783 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 498.287 515.292 1 ?81-24-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 1 Positive BILELIB19 498.287 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435562 CCMSLIB00016211526 67298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91808 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67298 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00005435824 85778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91808 1.33671 22.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85778 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 85743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91808 1.33671 22.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85743 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00016211526 4294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91808 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4294 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00010109926 85490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.918067 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85490 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013576346 42360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.918047 0.0 11.0 0.0 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42360 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00006582169 18603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.918039 0.0 19.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18603 1 Pro-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-26(33)30-14-4-5-24(30)27(34)35)20-7-8-21-19-16-25(32)23-15-18(31)10-12-29(23,3)22(19)11-13-28(20,21)2/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 CBUDWRGEUSIPLO-OPPBNAOESA-N CBUDWRGEUSIPLO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582169 CCMSLIB00010103136 24397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.918013 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24397 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00005465072 85334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.918006 0.0 19.0 0.0 514.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85334 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 514.32 513.312 1 C[C@H](CCC(N(C)CCS(=O)(O)=O)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C27H47NO6S/c1-17(5-8-24(31)28(4)13-14-35(32,33)34)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(29)15-18(26)16-23(25)30/h17-23,25,29-30H,5-16H2,1-4H3,(H,32,33,34)/t17-,18+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1""" 1 Positive BILELIB19 514.32 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO6S CJLZGUJUXDRHJQ-WGWZZZELSA-N CJLZGUJUXDRHJQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465072 CCMSLIB00005465072 16804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.918006 0.0 19.0 0.0 514.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16804 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 514.32 513.312 1 C[C@H](CCC(N(C)CCS(=O)(O)=O)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C27H47NO6S/c1-17(5-8-24(31)28(4)13-14-35(32,33)34)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(29)15-18(26)16-23(25)30/h17-23,25,29-30H,5-16H2,1-4H3,(H,32,33,34)/t17-,18+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1""" 1 Positive BILELIB19 514.32 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO6S CJLZGUJUXDRHJQ-WGWZZZELSA-N CJLZGUJUXDRHJQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465072 CCMSLIB00013641405 69317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917988 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69317 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 69326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917988 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69326 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00016211659 21270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917975 4.3988 6.0 0.0010070801 228.943 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21270 1 3-bromo-4-aminothieno[3,2-C]pyridine [CCS=135.07904052734375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 228.944 227.936 1 Nc1nccc2scc(Br)c12 InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) 1 Positive GNPS-ION-MOBILITY-LIBRARY 228.944 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H5BrN2S NRVPVUKWJYSNTO-UHFFFAOYSA-N NRVPVUKWJYSNTO mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211659 CCMSLIB00013576307 16389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917962 5.53095 7.0 0.0010070801 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16389 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00006582292 87291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917962 0.0 17.0 0.0 572.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87291 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00005788126 69995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917953 0.0 16.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69995 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00016341804 43658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91795 2.02886 18.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43658 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00011434800 80172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917936 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80172 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 50336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917936 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50336 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 80253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917936 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80253 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 50200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917936 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50200 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 80041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917936 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80041 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 50286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917936 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50286 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00012938793 11248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917915 5.85059 6.0 0.0010070801 172.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11248 1 gabapentin ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 172.133 171.126 1 NCC1(CC(=O)O)CCCCC1 InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) UGJMXCAKCUNAIE-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 172.133 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 UGJMXCAKCUNAIE-UHFFFAOYSA-N UGJMXCAKCUNAIE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012938793 CCMSLIB00010114140 4351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917912 0.0 10.0 0.0 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4351 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00010114140 65208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917912 0.0 10.0 0.0 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65208 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00012372239 65165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917904 0.0 6.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65165 1 SCHEMBL4159712 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 250.144 249.136 1 Cc1cc(C(=O)NC(CC(C)C)C(=O)O)ccc1 InChI=1S/C14H19NO3/c1-9(2)7-12(14(17)18)15-13(16)11-6-4-5-10(3)8-11/h4-6,8-9,12H,7H2,1-3H3,(H,15,16)(H,17,18) NXVNYFBAKNMHHU-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 NXVNYFBAKNMHHU-UHFFFAOYSA-N NXVNYFBAKNMHHU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012372239 CCMSLIB00012372239 65167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917904 0.0 6.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65167 1 SCHEMBL4159712 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 250.144 249.136 1 Cc1cc(C(=O)NC(CC(C)C)C(=O)O)ccc1 InChI=1S/C14H19NO3/c1-9(2)7-12(14(17)18)15-13(16)11-6-4-5-10(3)8-11/h4-6,8-9,12H,7H2,1-3H3,(H,15,16)(H,17,18) NXVNYFBAKNMHHU-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 NXVNYFBAKNMHHU-UHFFFAOYSA-N NXVNYFBAKNMHHU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012372239 CCMSLIB00012372239 65187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917904 0.0 6.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65187 1 SCHEMBL4159712 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 250.144 249.136 1 Cc1cc(C(=O)NC(CC(C)C)C(=O)O)ccc1 InChI=1S/C14H19NO3/c1-9(2)7-12(14(17)18)15-13(16)11-6-4-5-10(3)8-11/h4-6,8-9,12H,7H2,1-3H3,(H,15,16)(H,17,18) NXVNYFBAKNMHHU-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 NXVNYFBAKNMHHU-UHFFFAOYSA-N NXVNYFBAKNMHHU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012372239 CCMSLIB00006581909 6608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917889 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6608 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00016340258 49923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917872 3.23174 9.0 0.0009765625 302.178 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49923 1 Candidate Methionine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 302.179 302.179 0 CCCCCCCC=CC(=O)NC(CCSC)C(=O)O InChI=1S/C15H27NO3S/c1-3-4-5-6-7-8-9-10-14(17)16-13(15(18)19)11-12-20-2/h9-10,13H,3-8,11-12H2,1-2H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 302.179 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H27NO3S NMVBBPJEWPBXKG-UHFFFAOYSA-N NMVBBPJEWPBXKG mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340258 CCMSLIB00016340258 49894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917872 3.23174 9.0 0.0009765625 302.178 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49894 1 Candidate Methionine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 302.179 302.179 0 CCCCCCCC=CC(=O)NC(CCSC)C(=O)O InChI=1S/C15H27NO3S/c1-3-4-5-6-7-8-9-10-14(17)16-13(15(18)19)11-12-20-2/h9-10,13H,3-8,11-12H2,1-2H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 302.179 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H27NO3S NMVBBPJEWPBXKG-UHFFFAOYSA-N NMVBBPJEWPBXKG mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340258 CCMSLIB00011435676 86930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917871 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86930 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 5973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917871 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5973 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 86898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917871 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86898 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 86945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917871 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86945 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 86935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917871 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86935 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 86900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917871 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86900 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 87230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917871 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87230 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 86404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917871 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86404 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 87231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917871 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87231 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 86919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917871 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86919 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00003138764 68281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91779 2.29067 14.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68281 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from Dorrestein/Knight Data deposited by quinnr M+NH4 426.321 408.288 1 81254 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138764 CCMSLIB00003138764 687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91779 2.29067 14.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_687 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from Dorrestein/Knight Data deposited by quinnr M+NH4 426.321 408.288 1 81254 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138764 CCMSLIB00003138764 68279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91779 2.29067 14.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68279 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from Dorrestein/Knight Data deposited by quinnr M+NH4 426.321 408.288 1 81254 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138764 CCMSLIB00003138764 666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91779 2.29067 14.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_666 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from Dorrestein/Knight Data deposited by quinnr M+NH4 426.321 408.288 1 81254 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138764 CCMSLIB00003139133 1512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917777 4.65292 18.0 0.0019836426 426.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1512 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003137444 19952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917772 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19952 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00005766958 29727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917758 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29727 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010109926 49132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917724 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49132 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00011432608 6839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917721 3.74596 13.0 0.001953125 521.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6839 1 Lys-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432608 CCMSLIB00016339583 32738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917694 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32738 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 75656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917694 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75656 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00003135308 11084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11084 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9942 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9623 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9669 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 11033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11033 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 10333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10333 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 10089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10089 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 8645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8645 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 11791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11791 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9316 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9341 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 10467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10467 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 8513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8513 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 11802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11802 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 8362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8362 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9801 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 11728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11728 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 11097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11097 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9756 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 8660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8660 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9005 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9429 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 10366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10366 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 8667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8667 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 10033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10033 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 8480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8480 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 8663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8663 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 11456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11456 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 11106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917689 0.0 7.0 0.0 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11106 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00006118582 41724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917688 0.0 19.0 0.0 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41724 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118582 CCMSLIB00016339553 46304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917679 0.0 8.0 0.0 240.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46304 1 Candidate Amylamine-C10:1 (delta mass:152.1198) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.232 240.232 0 CCCCCCCC=CC(=O)NCCCCC InChI=1S/C15H29NO/c1-3-5-7-8-9-10-11-13-15(17)16-14-12-6-4-2/h11,13H,3-10,12,14H2,1-2H3,(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.232 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO IRKQPJWARJIXFG-UHFFFAOYSA-N IRKQPJWARJIXFG Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339553 CCMSLIB00011432615 6866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917667 1.86953 11.0 0.0009765625 522.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6866 1 Phe-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432615 CCMSLIB00016340264 53785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917653 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53785 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 53500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917653 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53500 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 86882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917653 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86882 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00013576291 80327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917647 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80327 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005464807 28167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91764 2.485 17.0 0.0010070801 405.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28167 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 405.264 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 405.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464807 CCMSLIB00016340998 27714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917551 0.0 12.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27714 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 27747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917551 0.0 12.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27747 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 27682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917551 0.0 12.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27682 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00010010642 42396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917516 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42396 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00006582001 32405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917516 3.62023 18.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32405 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582001 CCMSLIB00010010642 23258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917516 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23258 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010121786 36401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917512 4.43482 10.0 0.0010070801 227.084 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36401 1 Biotin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 227.085 0.0 1 O=C(O)CCCCC1SCC2N=C(O)NC21 """InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1""" 3 Positive BERKELEY-LAB 227.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-UHFFFAOYSA-N YBJHBAHKTGYVGT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121786 CCMSLIB00013576110 49662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917506 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49662 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 49657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917506 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49657 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00016340262 86850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917475 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86850 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00012367887 1910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917475 0.0 9.0 0.0 284.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1910 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367887 CCMSLIB00012367887 1907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917475 0.0 9.0 0.0 284.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1907 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367887 CCMSLIB00012367887 1919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917475 0.0 9.0 0.0 284.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1919 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367887 CCMSLIB00016340262 86846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917475 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86846 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 53435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917475 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53435 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 86746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917475 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86746 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 53445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917475 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53445 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 53266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917475 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53266 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00012367887 1803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917475 0.0 9.0 0.0 284.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1803 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367887 CCMSLIB00011434970 44677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917436 0.0 6.0 0.0 252.126 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44677 1 Tau-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 252.126 251.119 1 CCCCCCCC(NCCS(=O)(O)=O)=O InChI=1S/C10H21NO4S/c1-2-3-4-5-6-7-10(12)11-8-9-16(13,14)15/h2-9H2,1H3,(H,11,12)(H,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 252.126 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H21NO4S GQIKWWYWUPOJPW-UHFFFAOYSA-N GQIKWWYWUPOJPW Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434970 CCMSLIB00011434763 29231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917423 0.0 10.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29231 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00011434763 68286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917423 0.0 10.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68286 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00006582600 84317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917403 1.80733 17.0 0.0009765625 540.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84317 1 Met-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-QYMMXQMOSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582600 CCMSLIB00005463721 3437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917397 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3437 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 3808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917397 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3808 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 3518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917397 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3518 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 3424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917397 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3424 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 3686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917397 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3686 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 3542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917397 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3542 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 3519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917397 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3519 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 3917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917397 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3917 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 3769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917397 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3769 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005463721 3881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917397 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3881 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00013641423 46416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917358 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46416 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 30575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917358 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30575 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00016340538 51987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917333 0.0 9.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51987 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 73787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917333 0.0 9.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73787 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 52009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917333 0.0 9.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52009 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 73819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917333 0.0 9.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73819 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00010109855 26849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917285 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26849 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00006581909 80887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917283 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80887 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00006581996 31786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917272 0.0 23.0 0.0 540.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31786 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006581996 14539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917272 0.0 23.0 0.0 540.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14539 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006581996 63834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917272 0.0 23.0 0.0 540.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63834 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006581996 63859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917272 0.0 23.0 0.0 540.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63859 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006581996 14514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917272 0.0 23.0 0.0 540.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14514 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006581996 31765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917272 0.0 23.0 0.0 540.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31765 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00005723372 65395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917267 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65395 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917267 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65385 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917267 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65400 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917267 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65398 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917267 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65402 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917267 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65412 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00005723372 65416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917267 0.0 6.0 0.0 151.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65416 1 Hydrocinnamic acid LC-ESI qTof Lysate Aldo Moreno Ulloa Rommel A. Carballo-Castaneda M+H 151.075 150.068 1 501-52-0 C1=CC=C(C=C1)CCC(=O)O 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3 Positive GNPS-LIBRARY 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N XMIIGOLPHOKFCH Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723372 CCMSLIB00006124495 53099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917223 1.59779 12.0 0.0009765625 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53099 1 Hesperidin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 611.197 0.0 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124495 CCMSLIB00013576126 3411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917199 2.09288 8.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3411 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00006118582 77872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917198 2.16859 17.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77872 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118582 CCMSLIB00006118582 74518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917198 2.16859 17.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74518 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118582 CCMSLIB00010109926 71030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917142 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71030 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006582160 80906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917135 3.72492 22.0 0.001953125 524.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80906 1 Met-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582160 CCMSLIB00006680139 66309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917135 0.0 20.0 0.0 484.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66309 1 TAUROLITHOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038725 M+H 484.309 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O """InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1""" 3 positive MONA 484.309 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO5S QBYUNVOYXHFVKC-GBURMNQMSA-N QBYUNVOYXHFVKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680139 CCMSLIB00005766958 54138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917129 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54138 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00003135060 85674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917115 0.0 8.0 0.0 810.599 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85674 1 Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 810.599 0.0 1 90242345 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135060 CCMSLIB00003135060 85671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917115 0.0 8.0 0.0 810.599 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85671 1 Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 810.599 0.0 1 90242345 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135060 CCMSLIB00003135060 85704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917115 0.0 8.0 0.0 810.599 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85704 1 Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 810.599 0.0 1 90242345 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135060 CCMSLIB00003135060 85675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917115 0.0 8.0 0.0 810.599 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85675 1 Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 810.599 0.0 1 90242345 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135060 CCMSLIB00003135060 85673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917115 0.0 8.0 0.0 810.599 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85673 1 Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 810.599 0.0 1 90242345 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135060 CCMSLIB00003135060 85672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917115 0.0 8.0 0.0 810.599 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85672 1 Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 810.599 0.0 1 90242345 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135060 CCMSLIB00003135060 85676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917115 0.0 8.0 0.0 810.599 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85676 1 Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 810.599 0.0 1 90242345 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135060 CCMSLIB00003135060 85706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917115 0.0 8.0 0.0 810.599 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85706 1 Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 810.599 0.0 1 90242345 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135060 CCMSLIB00003135060 85705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917115 0.0 8.0 0.0 810.599 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85705 1 Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 810.599 0.0 1 90242345 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135060 CCMSLIB00000206380 25731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91709 1.67715 16.0 0.0009765625 582.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25731 1 Massbank: Streptomycin ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 582.274 0.0 1 [H]N([H])C(N([H])[H])=NC([H])(C([H])(O[H])1)C([H])(O[H])C([H])(N=C(N([H])[H])N([H])[H])C([H])(OC([H])(O2)C([H])(OC([H])(O3)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])3)C(O[H])(C([H])=O)C([H])(C([H])([H])[H])2)C([H])(O[H])1 1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 3 Positive MASSBANK 582.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H39N7O12 UCSJYZPVAKXKNQ-UHFFFAOYSA-N UCSJYZPVAKXKNQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides|Polyols Amino cyclitols|Aminoglycosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000206380 CCMSLIB00006121696 45942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.917075 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45942 1 Tryptamine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 161.107 0.0 1 c1ccc2c(c1)c(c[nH]2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 1 Positive BIRMINGHAM-UHPLC-MS-POS 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121696 CCMSLIB00006582280 55338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.917056 0.0 19.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55338 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 63838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917018 1.98891 18.0 0.0010070801 506.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63838 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 31769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.917018 1.98891 18.0 0.0010070801 506.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31769 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 14518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.917018 1.98891 18.0 0.0010070801 506.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14518 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00003137324 66949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.917001 6.21221 6.0 0.0010070801 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66949 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1 541151 C[N+](C)(C)C[C@@H](CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00010011512 32116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91699 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32116 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 75987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91699 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75987 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00011434800 27466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916971 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27466 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 38005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916971 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38005 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 27183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916971 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27183 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 27360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916971 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27360 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 38065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916971 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38065 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 37887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916971 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37887 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00003137444 62579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916957 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62579 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00003140066 27788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916915 3.49436 12.0 0.0010070801 288.203 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27788 1 Spectral Match to Arg-Ile from NIST14 ESI qTof Isolated Data from Julia Gauglitz Data deposited by fevargas M+H 288.202 287.196 1 CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N InChI=1S/C12H25N5O3/c1-3-7(2)9(11(19)20)17-10(18)8(13)5-4-6-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t7-,8-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 288.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H25N5O3 QYLJIYOGHRGUIH-CIUDSAMLSA-N QYLJIYOGHRGUIH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140066 CCMSLIB00011435460 48848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916865 0.0 6.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48848 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 81747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916865 0.0 6.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81747 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00013015818 26875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916798 0.0 11.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26875 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00005465076 16678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916793 2.10554 14.0 0.0010070801 478.298 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16678 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 478.299 513.312 1 C[C@H](CCC(N(C)CCS(=O)(O)=O)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C27H47NO6S/c1-17(5-8-24(31)28(4)13-14-35(32,33)34)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(29)15-18(26)16-23(25)30/h17-23,25,29-30H,5-16H2,1-4H3,(H,32,33,34)/t17-,18+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1""" 1 Positive BILELIB19 478.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO6S CJLZGUJUXDRHJQ-WGWZZZELSA-N CJLZGUJUXDRHJQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465076 CCMSLIB00005762905 24983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.916783 0.0 8.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24983 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 3 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00016211526 20874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916766 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20874 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 64253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916766 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64253 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00013576249 51924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916765 0.0 6.0 0.0 367.121 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51924 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 367.121 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 367.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576249 CCMSLIB00013576249 51922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916765 0.0 6.0 0.0 367.121 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51922 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 367.121 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 367.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576249 CCMSLIB00000578853 365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916747 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_365 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00005465750 42654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916738 0.0 18.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42654 1 """(R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465750 CCMSLIB00003138215 29867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916699 0.0 11.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29867 1 Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 263.237 280.24 1 544718 CCCCCCC=CC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20) 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 JBYXPOFIGCOSSB-UHFFFAOYSA-N JBYXPOFIGCOSSB Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138215 CCMSLIB00006118582 21913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916695 2.23636 19.0 0.0010070801 450.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21913 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118582 CCMSLIB00013641405 21316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91668 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21316 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 81485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91668 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81485 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 81434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91668 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81434 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 21406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91668 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21406 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00006581981 23586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916654 1.72422 23.0 0.0009765625 566.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23586 1 Citrulline-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 566.38 565.373 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-25(37)33-22(27(38)39)5-4-12-32-28(31)40)19-7-8-20-26-21(15-24(36)30(19,20)3)29(2)11-10-18(34)13-17(29)14-23(26)35/h16-24,26,34-36H,4-15H2,1-3H3,(H,33,37)(H,38,39)(H3,31,32,40)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 566.38 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 RTDQSSMYUXUAHN-PUSGEFJRSA-N RTDQSSMYUXUAHN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581981 CCMSLIB00011432525 17321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91663 3.68655 13.0 0.0020141602 546.356 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17321 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432525 CCMSLIB00016339730 13035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916602 0.0 6.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13035 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 1168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.916602 0.0 6.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1168 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 1271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.916602 0.0 6.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1271 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 13443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916602 0.0 6.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13443 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339106 80927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916581 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80927 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 80541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916581 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80541 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 80639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916581 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80639 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 17656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916581 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17656 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 17549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916581 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17549 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 80707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916581 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80707 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 17369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916581 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17369 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 18029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916581 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18029 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00005766958 512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916577 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_512 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010109926 79624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916575 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79624 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006582190 54468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.916563 2.16886 15.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54468 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00006582316 41488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41488 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41534 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41514 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41595 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41561 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41676 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41495 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41494 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41593 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41696 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41643 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41640 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41590 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41601 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41529 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41542 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41623 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41646 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582316 41617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916541 1.84132 9.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41617 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582316 CCMSLIB00006582280 55337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916504 0.0 15.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55337 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00016357909 88050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.916497 1.88186 19.0 0.0010375977 551.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88050 1 alpha-Methylalanine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 5) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.368 550.362 1 12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1256 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(C)(C)C(=O)O)[C@]12C InChI=1S/C30H50N2O7/c1-16(6-9-24(35)31-15-25(36)37)19-7-8-20-26-21(14-23(30(19,20)5)32-28(2,3)27(38)39)29(4)11-10-18(33)12-17(29)13-22(26)34/h16-23,26,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17+,18-,19-,20+,21+,22-,23?,26+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O7 UHWLIVNDHFHRLK-BWYORFKHSA-N UHWLIVNDHFHRLK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357909 CCMSLIB00013576388 22655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916493 0.0 10.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22655 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00006680139 79200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916457 0.0 18.0 0.0 484.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79200 1 TAUROLITHOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038725 M+H 484.309 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O """InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1""" 3 positive MONA 484.309 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO5S QBYUNVOYXHFVKC-GBURMNQMSA-N QBYUNVOYXHFVKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680139 CCMSLIB00006582753 38733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916422 1.64025 9.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38733 1 Trp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32-,34-,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-OCPXEBAWSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582753 CCMSLIB00006582753 38874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916422 1.64025 9.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38874 1 Trp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32-,34-,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-OCPXEBAWSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582753 CCMSLIB00006582753 38869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.916422 1.64025 9.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38869 1 Trp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32-,34-,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-OCPXEBAWSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582753 CCMSLIB00013576709 12345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.916404 0.0 12.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12345 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.05 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576709 CCMSLIB00005766958 77773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916351 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77773 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013015818 6836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916331 0.0 11.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6836 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00003138394 56655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916284 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56655 1 Spectral Match to N-(5Z,8Z,11Z-Eicosatrienoyl)ethanolamine from NIST14 ESI IT/ion trap Isolated Data from Jessica Metcalf Data deposited by mjmeehan 205.2 205.195 0.0 1 169232046 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138394 CCMSLIB00006582223 56129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916273 0.0 17.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56129 1 Pro-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582223 CCMSLIB00006582223 56816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916273 0.0 17.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56816 1 Pro-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582223 CCMSLIB00006582223 56216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916273 0.0 17.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56216 1 Pro-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582223 CCMSLIB00006582513 2598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916231 0.0 17.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2598 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582513 CCMSLIB00016339730 39099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916215 0.0 7.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39099 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 39866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916215 0.0 7.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39866 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 7780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.916215 0.0 7.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7780 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339730 8016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.916215 0.0 7.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8016 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1666) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339730 CCMSLIB00016339521 18845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91621 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18845 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 18477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91621 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18477 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 80277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91621 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80277 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 80068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91621 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80068 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00006582649 6366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916206 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6366 1 Phe-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29-,30+,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-JXDPPCMWSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582649 CCMSLIB00006582649 6353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916206 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6353 1 Phe-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29-,30+,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-JXDPPCMWSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582649 CCMSLIB00006582649 6352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916206 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6352 1 Phe-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29-,30+,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-JXDPPCMWSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582649 CCMSLIB00006582649 6361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916206 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6361 1 Phe-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29-,30+,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-JXDPPCMWSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582649 CCMSLIB00006582649 6365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916206 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6365 1 Phe-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29-,30+,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-JXDPPCMWSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582649 CCMSLIB00006582649 6364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916206 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6364 1 Phe-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29-,30+,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-JXDPPCMWSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582649 CCMSLIB00006582649 6363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916206 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6363 1 Phe-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29-,30+,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-JXDPPCMWSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582649 CCMSLIB00006582649 6362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916206 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6362 1 Phe-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29-,30+,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-JXDPPCMWSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582649 CCMSLIB00006582649 6354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916206 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6354 1 Phe-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29-,30+,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-JXDPPCMWSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582649 CCMSLIB00010011512 68117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916203 0.0 7.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68117 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 41706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916203 0.0 7.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41706 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00011435460 37941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916193 0.0 8.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37941 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 46278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916193 0.0 8.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46278 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00016339583 45149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91619 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45149 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 34549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91619 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34549 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00006680056 75215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916183 2.09421 21.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75215 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680056 CCMSLIB00000578853 64334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91616 3.87076 9.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64334 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00005736064 40674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916152 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40674 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00010109926 43382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916112 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43382 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010109926 74757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916111 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74757 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005788126 17802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9161 2.61622 15.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17802 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00006582722 13182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916093 3.63339 13.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13182 1 Tyr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582722 CCMSLIB00016212108 65354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916086 0.0 6.0 0.0 365.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65354 1 1-adamantanecarboxylic-acid_spermine [CCS=193.61798095703125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 365.328 364.32 1 NCCCNCCCCNCCCNC(=O)C12CC3CC(CC(C3)C1)C2 InChI=1S/C21H40N4O/c22-5-3-8-23-6-1-2-7-24-9-4-10-25-20(26)21-14-17-11-18(15-21)13-19(12-17)16-21/h17-19,23-24H,1-16,22H2,(H,25,26) 1 Positive GNPS-ION-MOBILITY-LIBRARY 365.328 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H40N4O QGYAOBOGCVYYJO-UHFFFAOYSA-N QGYAOBOGCVYYJO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212108 CCMSLIB00006582009 28368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916084 1.97334 17.0 0.0010070801 510.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28368 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582009 CCMSLIB00013576378 28116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916066 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28116 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010109926 9673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.916061 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9673 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013576110 22823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916024 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22823 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 22826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916024 0.0 6.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22826 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00011432462 16394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.916022 4.08221 21.0 0.0020141602 493.402 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16394 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00016339552 75957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916012 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75957 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 75855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916012 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75855 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 75798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916012 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75798 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 76288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916012 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76288 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 75854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916012 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75854 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 75906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916012 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75906 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 75907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916012 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75907 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 75982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916012 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75982 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 75956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916012 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75956 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00011434811 81747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916011 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81747 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 87856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916011 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87856 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 87821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916011 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87821 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 82254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916011 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82254 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 88137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.916011 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88137 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 81821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.916011 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81821 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00013576291 45326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915944 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45326 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006581978 56035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915941 1.86603 21.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56035 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581978 CCMSLIB00006581978 56742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915941 1.86603 21.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56742 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581978 CCMSLIB00005766958 25485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915915 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25485 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013576296 69777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915899 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69777 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00006582067 41777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915896 1.84834 12.0 0.0010375977 561.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41777 1 Trp-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 561.368 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30-,32+,34+,35-/m1/s1 2 Positive BILELIB19 561.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-KKWCAZEVSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582067 CCMSLIB00011432768 38011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915892 0.0 9.0 0.0 502.314 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38011 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 502.314 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 502.314 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432768 CCMSLIB00006582081 37085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915886 1.7775 21.0 0.0009765625 549.402 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37085 1 Arg-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-11-26(37)34-24(27(38)39)5-4-14-33-28(31)32)21-9-10-22-20-8-7-18-15-19(35)12-13-29(18,2)23(20)16-25(36)30(21,22)3/h17-25,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 ODCMYURABUZDRD-HZPFSXGQSA-N ODCMYURABUZDRD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582081 CCMSLIB00016211526 32147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91588 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32147 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 19762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91588 2.256 6.0 0.0010070801 446.399 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19762 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00011434800 75455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91586 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75455 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 75789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91586 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75789 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 75183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91586 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75183 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 75669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91586 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75669 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 75899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91586 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75899 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 75639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91586 0.0 7.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75639 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00016211524 21075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.915857 6.16119 7.0 0.0029907227 485.41 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21075 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00016211524 61472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915857 6.16119 7.0 0.0029907227 485.41 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61472 1 Serotonin_C21:0 [CCS=239.74757385253906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 485.413 484.405 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35) 1 Positive GNPS-ION-MOBILITY-LIBRARY 485.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52N2O2 VWFBMXJXOGZRPQ-UHFFFAOYSA-N VWFBMXJXOGZRPQ Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211524 CCMSLIB00003139278 79380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915856 5.31416 17.0 0.0019836426 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79380 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00016339688 76244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915848 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76244 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 75922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915848 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75922 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 75705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915848 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75705 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00016339688 76058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915848 3.58739 9.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76058 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339688 CCMSLIB00003135837 55821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915751 9.74138 7.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55821 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00006452087 62808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915747 102.07508 6.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62808 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00003139133 57136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915739 2.29067 13.0 0.0009765625 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57136 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00005766958 41536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915708 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41536 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006582033 56759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915694 0.0 12.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56759 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006582033 56044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915694 0.0 12.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56044 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006582033 56749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915694 0.0 12.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56749 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006582033 56055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915694 0.0 12.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56055 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00016340254 27174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915662 3.3433 12.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27174 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 27234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915662 3.3433 12.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27234 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 27401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915662 3.3433 12.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27401 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 37880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915662 3.3433 12.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37880 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 37923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915662 3.3433 12.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37923 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 38032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915662 3.3433 12.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38032 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00005733063 72366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915628 3.87076 6.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72366 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00011432527 62658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915626 0.0 8.0 0.0 568.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62658 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 568.336 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 568.336 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432527 CCMSLIB00011434811 14943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915607 0.0 7.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14943 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 15303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915607 0.0 7.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15303 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 83211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915607 0.0 7.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83211 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 83441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915607 0.0 7.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83441 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 83237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915607 0.0 7.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83237 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 14901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915607 0.0 7.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14901 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434796 18805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18805 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 18765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18765 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 80229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80229 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 18875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18875 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 80159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80159 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 18628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18628 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 80170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80170 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 80117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80117 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 80353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80353 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 18175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18175 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 18558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18558 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 80294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80294 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 80258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80258 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 80119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80119 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 18655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18655 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 18991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18991 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 19260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19260 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 18556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18556 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 19259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19259 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 19266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19266 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 79908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915605 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79908 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00013641405 84459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915584 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84459 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 2944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915584 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2944 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 84511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915584 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84511 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 2843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915584 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2843 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00016211526 34669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915558 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34669 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 40320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915558 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40320 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016340262 82385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915523 0.0 7.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82385 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 82938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915523 0.0 7.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82938 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 48764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915523 0.0 7.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48764 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 82970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915523 0.0 7.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82970 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 48742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915523 0.0 7.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48742 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 48430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915523 0.0 7.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48430 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00010109926 73731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915519 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73731 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00011432685 35790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915501 2.06211 12.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35790 1 Ile-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27+,29-,30-/m1/s1 1 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432685 CCMSLIB00011432685 35777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915501 2.06211 12.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35777 1 Ile-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27+,29-,30-/m1/s1 1 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432685 CCMSLIB00013641510 21554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915473 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21554 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 20870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915473 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20870 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 20623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915473 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20623 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 20859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915473 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20859 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00003137138 21378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915418 6.06361 7.0 0.0010070801 166.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21378 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 166.086 165.079 1 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3 Positive GNPS-NIST14-MATCHES 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137138 CCMSLIB00016339106 48822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915416 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48822 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 81911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915416 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81911 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 49088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915416 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49088 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 48942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915416 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48942 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 81839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915416 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81839 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 82152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915416 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82152 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 48900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915416 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48900 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 81702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915416 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81702 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00011435422 85564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915395 0.0 6.0 0.0 328.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85564 1 GABA-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 328.285 327.277 1 CCCCCCCCCCCCCCC(NCCCC(O)=O)=O InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)20-17-14-16-19(22)23/h2-17H2,1H3,(H,20,21)(H,22,23) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 328.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H37NO3 XGJBCCSTUVBTFS-UHFFFAOYSA-N XGJBCCSTUVBTFS Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435422 CCMSLIB00011435422 85540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915395 0.0 6.0 0.0 328.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85540 1 GABA-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 328.285 327.277 1 CCCCCCCCCCCCCCC(NCCCC(O)=O)=O InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)20-17-14-16-19(22)23/h2-17H2,1H3,(H,20,21)(H,22,23) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 328.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H37NO3 XGJBCCSTUVBTFS-UHFFFAOYSA-N XGJBCCSTUVBTFS Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435422 CCMSLIB00011435422 68140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915395 0.0 6.0 0.0 328.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68140 1 GABA-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 328.285 327.277 1 CCCCCCCCCCCCCCC(NCCCC(O)=O)=O InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)20-17-14-16-19(22)23/h2-17H2,1H3,(H,20,21)(H,22,23) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 328.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H37NO3 XGJBCCSTUVBTFS-UHFFFAOYSA-N XGJBCCSTUVBTFS Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435422 CCMSLIB00011435422 68196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915395 0.0 6.0 0.0 328.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68196 1 GABA-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 328.285 327.277 1 CCCCCCCCCCCCCCC(NCCCC(O)=O)=O InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)20-17-14-16-19(22)23/h2-17H2,1H3,(H,20,21)(H,22,23) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 328.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H37NO3 XGJBCCSTUVBTFS-UHFFFAOYSA-N XGJBCCSTUVBTFS Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435422 CCMSLIB00010010642 20666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915372 0.0 8.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20666 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 63902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915372 0.0 8.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63902 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00005435561 64896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915362 3.90117 17.0 0.0020141602 516.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64896 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 516.297 515.292 1 ?81-24-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 1 Positive BILELIB19 516.297 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435561 CCMSLIB00016211983 76251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915351 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76251 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00005766958 6953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91534 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6953 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006582124 21957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915331 1.68553 16.0 0.0009765625 579.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21957 1 Trp-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O5/c1-20(8-13-32(40)37-30(33(41)42)16-21-19-36-29-7-5-4-6-24(21)29)26-11-12-27-25-10-9-22-17-23(38)14-15-34(22,2)28(25)18-31(39)35(26,27)3/h4-7,19-20,22-23,25-28,30-31,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22-,23-,25+,26-,27+,28+,30?,31+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 LXYFNICVBDMTSH-SFOVIOFSSA-N LXYFNICVBDMTSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582124 CCMSLIB00010109926 2048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.915327 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2048 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010109926 1112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.915324 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1112 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010107673 85342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915314 1.86978 6.0 0.0009765625 522.287 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85342 1 Sodium taurodeoxycholate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 522.286 0.0 1 CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)""" 3 Positive BERKELEY-LAB 522.286 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S AWDRATDZQPNJFN-UHFFFAOYSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107673 CCMSLIB00010107673 16817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915314 1.86978 6.0 0.0009765625 522.287 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16817 1 Sodium taurodeoxycholate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 522.286 0.0 1 CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)""" 3 Positive BERKELEY-LAB 522.286 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S AWDRATDZQPNJFN-UHFFFAOYSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107673 CCMSLIB00000479747 50701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915301 49.44086 7.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50701 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00010113342 12380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915268 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12380 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00010113342 12408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915268 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12408 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00011435096 39764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915245 6.4358 11.0 0.0019836426 308.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39764 1 Leu-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 308.22 285.23 1 CCCCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 308.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435096 CCMSLIB00016339583 5739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915236 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5739 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 45964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.915236 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45964 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00013015818 84449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915226 0.0 11.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84449 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00005465755 65817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915214 0.0 16.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65817 1 """(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UXWVVXDJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465755 CCMSLIB00016341321 81544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915195 0.0 8.0 0.0 443.363 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81544 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00016341321 81572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915195 0.0 8.0 0.0 443.363 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81572 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00016341321 21541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915195 0.0 8.0 0.0 443.363 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21541 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00016341321 21492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915195 0.0 8.0 0.0 443.363 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21492 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00006582767 31528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915193 1.86252 18.0 0.0009765625 524.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31528 1 Asp-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-ULAZFDFUSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582767 CCMSLIB00005463909 26185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915137 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26185 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005463909 26322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915137 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26322 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00016340546 60518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915135 5.62126 8.0 0.0020141602 358.309 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_60518 1 Candidate 2-phenethylamine-C16:1 (delta mass:236.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 358.311 358.311 0 CCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h14-20H,2-13,21-22H2,1H3,(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 358.311 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H39NO OOYHNUDJEIHSHK-UHFFFAOYSA-N OOYHNUDJEIHSHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340546 CCMSLIB00016340546 59776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915135 5.62126 8.0 0.0020141602 358.309 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59776 1 Candidate 2-phenethylamine-C16:1 (delta mass:236.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 358.311 358.311 0 CCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h14-20H,2-13,21-22H2,1H3,(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 358.311 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H39NO OOYHNUDJEIHSHK-UHFFFAOYSA-N OOYHNUDJEIHSHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340546 CCMSLIB00016340546 59505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915135 5.62126 8.0 0.0020141602 358.309 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59505 1 Candidate 2-phenethylamine-C16:1 (delta mass:236.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 358.311 358.311 0 CCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h14-20H,2-13,21-22H2,1H3,(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 358.311 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H39NO OOYHNUDJEIHSHK-UHFFFAOYSA-N OOYHNUDJEIHSHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340546 CCMSLIB00016340546 59957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915135 5.62126 8.0 0.0020141602 358.309 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59957 1 Candidate 2-phenethylamine-C16:1 (delta mass:236.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 358.311 358.311 0 CCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h14-20H,2-13,21-22H2,1H3,(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 358.311 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H39NO OOYHNUDJEIHSHK-UHFFFAOYSA-N OOYHNUDJEIHSHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340546 CCMSLIB00016340546 60388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915135 5.62126 8.0 0.0020141602 358.309 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_60388 1 Candidate 2-phenethylamine-C16:1 (delta mass:236.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 358.311 358.311 0 CCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h14-20H,2-13,21-22H2,1H3,(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 358.311 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H39NO OOYHNUDJEIHSHK-UHFFFAOYSA-N OOYHNUDJEIHSHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340546 CCMSLIB00016340546 59598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915135 5.62126 8.0 0.0020141602 358.309 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59598 1 Candidate 2-phenethylamine-C16:1 (delta mass:236.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 358.311 358.311 0 CCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25-22-21-23-18-15-14-16-19-23/h14-20H,2-13,21-22H2,1H3,(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 358.311 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H39NO OOYHNUDJEIHSHK-UHFFFAOYSA-N OOYHNUDJEIHSHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340546 CCMSLIB00003138017 52544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915133 4.29066 8.0 0.0009918213 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52544 1 Spectral Match to Dodecanedioic acid from NIST14 ESI QQQ Isolated Data from Chris Turck Data deposited by fevargas M+H 231.158 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138017 CCMSLIB00016339106 52875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915101 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52875 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 52919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915101 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52919 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 52777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915101 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52777 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 59662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915101 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59662 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 59712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915101 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59712 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 53071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915101 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53071 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00006582767 64690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915097 36.31922 20.0 0.019042969 524.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64690 1 Asp-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-ULAZFDFUSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582767 CCMSLIB00006582767 64688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915097 36.31922 20.0 0.019042969 524.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64688 1 Asp-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-ULAZFDFUSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582767 CCMSLIB00006582767 64692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915097 36.31922 20.0 0.019042969 524.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64692 1 Asp-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-ULAZFDFUSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582767 CCMSLIB00016211659 39960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915091 4.3988 6.0 0.0010070801 228.943 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39960 1 3-bromo-4-aminothieno[3,2-C]pyridine [CCS=135.07904052734375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 228.944 227.936 1 Nc1nccc2scc(Br)c12 InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) 1 Positive GNPS-ION-MOBILITY-LIBRARY 228.944 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H5BrN2S NRVPVUKWJYSNTO-UHFFFAOYSA-N NRVPVUKWJYSNTO mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211659 CCMSLIB00016211659 66772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.915091 4.3988 6.0 0.0010070801 228.943 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66772 1 3-bromo-4-aminothieno[3,2-C]pyridine [CCS=135.07904052734375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 228.944 227.936 1 Nc1nccc2scc(Br)c12 InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) 1 Positive GNPS-ION-MOBILITY-LIBRARY 228.944 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H5BrN2S NRVPVUKWJYSNTO-UHFFFAOYSA-N NRVPVUKWJYSNTO mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211659 CCMSLIB00003138265 86776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915061 0.0 10.0 0.0 227.164 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86776 1 Spectral Match to 1,11-Undecanedicarboxylic acid from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H-H2O 227.164 0.0 1 505522 3 Positive GNPS-NIST14-MATCHES 227.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138265 CCMSLIB00016211528 64237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.915054 2.12104 6.0 0.0009765625 460.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64237 1 Tyramine_C22:0 [CCS=236.9001922607422] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 460.416 459.409 1 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 1 Positive GNPS-ION-MOBILITY-LIBRARY 460.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211528 CCMSLIB00016211528 20866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915054 2.12104 6.0 0.0009765625 460.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20866 1 Tyramine_C22:0 [CCS=236.9001922607422] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 460.416 459.409 1 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 1 Positive GNPS-ION-MOBILITY-LIBRARY 460.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211528 CCMSLIB00005463909 38554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915044 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38554 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005435503 38553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.915041 2.68347 16.0 0.0010070801 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38553 1 chenodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 474-25-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17+,18-,19-,20+,22-,23?,24?/m0/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435503 CCMSLIB00000578853 35535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.915013 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35535 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00006581978 63865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914987 1.86603 19.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63865 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581978 CCMSLIB00006581978 14548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914987 1.86603 19.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14548 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581978 CCMSLIB00006581978 31792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.914987 1.86603 19.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31792 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581978 CCMSLIB00006581978 31795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.914987 1.86603 19.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31795 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581978 CCMSLIB00006581978 63868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914987 1.86603 19.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63868 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581978 CCMSLIB00006581978 14545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914987 1.86603 19.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14545 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581978 CCMSLIB00006582696 31508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.914977 0.0 14.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31508 1 Lys-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@@H](CCCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-24(34)32-23(28(37)38)6-4-5-15-31)19-8-9-20-25-21(12-14-29(19,20)2)30(3)13-11-18(33)16-22(30)26(35)27(25)36/h17-23,25-27,33,35-36H,4-16,31H2,1-3H3,(H,32,34)(H,37,38)/t17-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 LUWMRRZFTCISAM-JKRYSCAJSA-N LUWMRRZFTCISAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582696 CCMSLIB00003139779 45944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.914963 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45944 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00016340242 49902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.914944 0.0 8.0 0.0 299.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49902 1 Candidate Lysine-C10:1 (delta mass:152.1203) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 299.233 299.233 0 CCCCCCCC=CC(=O)NC(CCCCN)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 299.233 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H30N2O3 PBPKHZZQLKKWPI-UHFFFAOYSA-N PBPKHZZQLKKWPI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340242 CCMSLIB00016340242 49913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.914944 0.0 8.0 0.0 299.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49913 1 Candidate Lysine-C10:1 (delta mass:152.1203) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 299.233 299.233 0 CCCCCCCC=CC(=O)NC(CCCCN)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 299.233 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H30N2O3 PBPKHZZQLKKWPI-UHFFFAOYSA-N PBPKHZZQLKKWPI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340242 CCMSLIB00005788126 79408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914906 0.0 16.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79408 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00016341804 44232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914903 0.0 18.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44232 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 44172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914903 0.0 18.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44172 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 44139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914903 0.0 18.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44139 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00005464463 55078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914873 0.0 10.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55078 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00005464463 55102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914873 0.0 10.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55102 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00012740236 53120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.914857 3.74201 7.0 0.0010070801 269.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53120 1 AKOS034796462 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 269.128 268.121 1 Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1 InChI=1S/C16H16N2O2/c1-10-6-7-12(9-17-10)16(20)18-15-13-5-3-2-4-11(13)8-14(15)19/h2-7,9,14-15,19H,8H2,1H3,(H,18,20)/t14-,15+/m1/s1 DPEAPDQPIHXDQN-CABCVRRESA-N 1 Positive MSNLIB-POSITIVE 269.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H16N2O2 DPEAPDQPIHXDQN-CABCVRRESA-N DPEAPDQPIHXDQN Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012740236 CCMSLIB00011435642 74472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914857 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74472 1 Trp-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435642 CCMSLIB00011435642 75355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914857 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75355 1 Trp-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435642 CCMSLIB00011435642 75379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914857 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75379 1 Trp-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435642 CCMSLIB00011435642 75356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914857 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75356 1 Trp-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435642 CCMSLIB00011435642 75357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914857 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75357 1 Trp-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435642 CCMSLIB00011435642 75375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914857 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75375 1 Trp-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435642 CCMSLIB00011435642 75377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914857 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75377 1 Trp-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435642 CCMSLIB00011435642 51449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.914857 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51449 1 Trp-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435642 CCMSLIB00003140225 24039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914847 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24039 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 24417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914847 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24417 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 24135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914847 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24135 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 24433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914847 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24433 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 24469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914847 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24469 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 24390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914847 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24390 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 24115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914847 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24115 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 24084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914847 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24084 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 24454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914847 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24454 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 24040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914847 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24040 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 24327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914847 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24327 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 24147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914847 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24147 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 24416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914847 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_24416 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00011432696 35782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914831 3.72492 16.0 0.001953125 524.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35782 1 Met-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,25+,28-,29-/m1/s1 1 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432696 CCMSLIB00003137324 84735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91478 6.21221 6.0 0.0010070801 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84735 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1 541151 C[N+](C)(C)C[C@@H](CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00016211853 28265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914776 0.0 6.0 0.0 451.209 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_28265 1 O-acetyl-mandelic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_cadaverine [CCS=203.9537811279297] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 451.209 450.202 1 CC(=O)OC(C(=O)NCCCCCNC(=O)c1cccc(-n2cnnn2)c1)c1ccccc1 InChI=1S/C23H26N6O4/c1-17(30)33-21(18-9-4-2-5-10-18)23(32)25-14-7-3-6-13-24-22(31)19-11-8-12-20(15-19)29-16-26-27-28-29/h2,4-5,8-12,15-16,21H,3,6-7,13-14H2,1H3,(H,24,31)(H,25,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 451.209 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H26N6O4 SDEMDEZYIRIWLY-UHFFFAOYSA-N SDEMDEZYIRIWLY Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211853 CCMSLIB00016211853 25546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914776 0.0 6.0 0.0 451.209 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25546 1 O-acetyl-mandelic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_cadaverine [CCS=203.9537811279297] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 451.209 450.202 1 CC(=O)OC(C(=O)NCCCCCNC(=O)c1cccc(-n2cnnn2)c1)c1ccccc1 InChI=1S/C23H26N6O4/c1-17(30)33-21(18-9-4-2-5-10-18)23(32)25-14-7-3-6-13-24-22(31)19-11-8-12-20(15-19)29-16-26-27-28-29/h2,4-5,8-12,15-16,21H,3,6-7,13-14H2,1H3,(H,24,31)(H,25,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 451.209 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H26N6O4 SDEMDEZYIRIWLY-UHFFFAOYSA-N SDEMDEZYIRIWLY Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211853 CCMSLIB00013576248 25175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914772 2.9179 8.0 0.0010070801 345.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25175 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 25176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914772 2.9179 8.0 0.0010070801 345.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25176 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00010010825 54661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914751 1.75814 7.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54661 1 Trp-C24:0 ESI qTof Crude Dorrestein Emily Gentry M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010825 CCMSLIB00010010825 86768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.914751 1.75814 7.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86768 1 Trp-C24:0 ESI qTof Crude Dorrestein Emily Gentry M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010825 CCMSLIB00010010825 54664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914751 1.75814 7.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54664 1 Trp-C24:0 ESI qTof Crude Dorrestein Emily Gentry M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010825 CCMSLIB00010010825 53300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914751 1.75814 7.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53300 1 Trp-C24:0 ESI qTof Crude Dorrestein Emily Gentry M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010825 CCMSLIB00010010825 54673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914751 1.75814 7.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54673 1 Trp-C24:0 ESI qTof Crude Dorrestein Emily Gentry M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010825 CCMSLIB00010010825 54676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914751 1.75814 7.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54676 1 Trp-C24:0 ESI qTof Crude Dorrestein Emily Gentry M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010825 CCMSLIB00010010825 54667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914751 1.75814 7.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54667 1 Trp-C24:0 ESI qTof Crude Dorrestein Emily Gentry M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010825 CCMSLIB00010010825 54670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914751 1.75814 7.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54670 1 Trp-C24:0 ESI qTof Crude Dorrestein Emily Gentry M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010825 CCMSLIB00005463909 30368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914743 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30368 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005463909 30497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914743 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30497 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00013641423 61328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914742 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61328 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 20999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.914742 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20999 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013576351 43277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.914737 1.05397 11.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43277 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00016339521 48474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.914736 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48474 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 48631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.914736 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48631 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 82737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914736 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82737 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 82460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914736 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82460 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00005788126 24485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914735 2.61622 14.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24485 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00003137402 64399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914726 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64399 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006582325 60726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914722 3.74596 13.0 0.001953125 521.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60726 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582325 CCMSLIB00016341321 87032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.914604 2.27146 8.0 0.0010070801 443.364 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87032 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00016341321 87007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.914604 2.27146 8.0 0.0010070801 443.364 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87007 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00016341321 53718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914604 2.27146 8.0 0.0010070801 443.364 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53718 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00016341321 53765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914604 2.27146 8.0 0.0010070801 443.364 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53765 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00010103136 87342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914595 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87342 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00005884101 26594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.914583 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26594 1 L-ARGININE - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 175.119 0.0 1 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 1 Positive GNPS-LIBRARY 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884101 CCMSLIB00013641423 47082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.914552 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47082 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 29320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914552 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29320 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00003137444 80148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914543 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80148 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00006582256 56070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914539 1.81736 17.0 0.0009765625 537.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56070 1 Gln-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 CNGHUSPOYWEVTQ-OWWNDVJESA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582256 CCMSLIB00006582256 56772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914539 1.81736 17.0 0.0009765625 537.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56772 1 Gln-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 CNGHUSPOYWEVTQ-OWWNDVJESA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582256 CCMSLIB00005464535 42795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91448 2.72146 8.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42795 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00003139133 35182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914405 0.0 16.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35182 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00000567923 36388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914404 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36388 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00003135494 60691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914371 0.0 15.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60691 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 357.279 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135494 CCMSLIB00006680124 47059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914367 0.0 18.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47059 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00013576378 62580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914332 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62580 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00005766958 33148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914324 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33148 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016339583 83415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914306 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83415 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 15259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914306 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15259 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00013576110 37310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.914301 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37310 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 37306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.914301 5.93656 6.0 0.0009918213 167.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37306 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00005464463 84235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91429 0.0 10.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84235 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00006582036 36198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36198 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36288 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36208 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36388 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36364 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36248 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36207 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36392 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36227 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36323 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36330 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36337 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36396 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36445 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36356 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36268 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36467 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36328 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00006582036 36257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.914264 1.84132 6.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36257 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582036 CCMSLIB00011434970 81956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91426 0.0 8.0 0.0 252.126 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81956 1 Tau-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 252.126 251.119 1 CCCCCCCC(NCCS(=O)(O)=O)=O InChI=1S/C10H21NO4S/c1-2-3-4-5-6-7-10(12)11-8-9-16(13,14)15/h2-9H2,1H3,(H,11,12)(H,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 252.126 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H21NO4S GQIKWWYWUPOJPW-UHFFFAOYSA-N GQIKWWYWUPOJPW Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434970 CCMSLIB00003135123 35732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914256 0.0 16.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35732 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00012320821 58530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914247 2.42545 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58530 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 58499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914247 2.42545 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58499 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 58497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914247 2.42545 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58497 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 58504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914247 2.42545 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58504 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 58508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914247 2.42545 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58508 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00012320821 58528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914247 2.42545 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58528 1 BET-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 415.213 450.227 1 COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2 InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 HYPXHDJBILNWLI-CQSZACIVSA-N 1 Positive MSNLIB-POSITIVE 415.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30N4O4 HYPXHDJBILNWLI-CQSZACIVSA-N HYPXHDJBILNWLI Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320821 CCMSLIB00011432525 62657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914227 1.78742 15.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62657 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432525 CCMSLIB00010011512 24117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914226 0.0 8.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24117 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914226 0.0 8.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_438 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00012728788 54705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914214 3.82575 9.0 0.0010070801 263.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54705 1 """2,4,6-Tri-tert-butylphenol""" ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O PFEFOYRSMXVNEL-UHFFFAOYSA-N 1 Positive ECRFS_DB 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728788 CCMSLIB00011434800 23694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914178 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23694 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 23774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914178 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23774 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 1008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914178 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1008 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 23594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914178 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23594 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914178 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_674 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914178 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_857 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011432744 85369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914149 1.79721 8.0 0.0009765625 543.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85369 1 Lys-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 543.377 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 543.377 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432744 CCMSLIB00016211526 30534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91413 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30534 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 46334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91413 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46334 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00006582209 13027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.914128 0.0 13.0 0.0 572.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13027 1 LDOPA-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C(O)=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,21-,22-,23+,24+,25?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 GBDRWAMVZYSZPP-ZZKXGLKPSA-N GBDRWAMVZYSZPP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582209 CCMSLIB00006582209 12918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.914128 0.0 13.0 0.0 572.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12918 1 LDOPA-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C(O)=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,21-,22-,23+,24+,25?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 GBDRWAMVZYSZPP-ZZKXGLKPSA-N GBDRWAMVZYSZPP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582209 CCMSLIB00013576307 21546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914118 0.0 7.0 0.0 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21546 1 p-Coumaric acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 182.081 164.047 1 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N NGSWKAQJJWESNS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576307 CCMSLIB00013058995 63549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.914111 0.0 7.0 0.0 298.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63549 1 ibuprofen piconol ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 298.18 297.173 1 CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3 ACEWLPOYLGNNHV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 298.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H23NO2 ACEWLPOYLGNNHV-UHFFFAOYSA-N ACEWLPOYLGNNHV Lipids and lipid-like molecules Prenol lipids Monoterpenoids Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013058995 CCMSLIB00003137324 20172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.914075 6.21221 6.0 0.0010070801 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20172 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1 541151 C[N+](C)(C)C[C@@H](CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00016211526 67943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.914035 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67943 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 41373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914035 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41373 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00005788126 40275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.914013 0.0 16.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40275 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00006582745 31488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.914011 1.80733 18.0 0.0009765625 540.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31488 1 Met-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-QYMMXQMOSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582745 CCMSLIB00006582292 78656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.914001 5.3319 16.0 0.0030517578 572.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78656 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00010011512 67168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913935 0.0 7.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67168 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 87956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913935 0.0 7.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87956 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00006680045 85344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913924 0.0 15.0 0.0 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85344 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037271 M+H 450.321 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1""" 3 positive MONA 450.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680045 CCMSLIB00006680045 16821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913924 0.0 15.0 0.0 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16821 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037271 M+H 450.321 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1""" 3 positive MONA 450.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680045 CCMSLIB00006582045 28937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913897 1.87298 11.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28937 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582045 CCMSLIB00005435824 2540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913885 0.0 23.0 0.0 776.234 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2540 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 2333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913885 0.0 23.0 0.0 776.234 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2333 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00011432563 17369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913838 5.3319 15.0 0.0030517578 572.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17369 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432563 CCMSLIB00010124686 26336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913827 2.61418 16.0 0.0010070801 385.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26336 1 dehydrocholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 385.237 0.0 1 CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C """InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 385.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H34O5 OHXPGWPVLFPUSM-UHFFFAOYSA-N OHXPGWPVLFPUSM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124686 CCMSLIB00003136426 67259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913818 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67259 1 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 263.237 0.0 1 2420566 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136426 CCMSLIB00012345748 5023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913811 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5023 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 5025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913811 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5025 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 5084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913811 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5084 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 5035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913811 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5035 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 5088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913811 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5088 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 5033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913811 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5033 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00010109926 6407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913796 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6407 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00000841624 11603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91376 0.0 6.0 0.0 214.09 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11603 1 MassbankEU:SM823401 N-Butylbenzenesulfonamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 214.09 0.0 1 3622-84-2 CCCCNS(=O)(=O)C1=CC=CC=C1 1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 3 Positive MASSBANKEU 214.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H15NO2S IPRJXAGUEGOFGG-UHFFFAOYSA-N IPRJXAGUEGOFGG Benzenoids Benzene and substituted derivatives Benzenesulfonamides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841624 CCMSLIB00000579679 42129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91376 0.0 6.0 0.0 214.09 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42129 1 N-Butylbenzenesulfonamide LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 214.09 0.0 1 18156 CCCCNS(=O)(=O)C1=CC=CC=C1 """InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3""" 1 Positive CASMI 214.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H15NO2S IPRJXAGUEGOFGG-UHFFFAOYSA-N IPRJXAGUEGOFGG Benzenoids Benzene and substituted derivatives Benzenesulfonamides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579679 CCMSLIB00006582758 31484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913751 4.19327 20.0 0.0020141602 480.334 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31484 1 Ala-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23-,24+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-GEXUUMCBSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582758 CCMSLIB00013576378 53491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913741 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53491 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016340538 68727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913728 0.0 9.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68727 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 85771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913728 0.0 9.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85771 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 68768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913728 0.0 9.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68768 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 85798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913728 0.0 9.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85798 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00003136549 71640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913724 0.0 7.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71640 1 Spectral Match to Dimethyl sebacate from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 231.159 230.152 1 106796 COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N ALOUNLDAKADEEB Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136549 CCMSLIB00013576378 2496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91371 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2496 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010117650 56637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913708 0.0 12.0 0.0 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56637 1 ST056305 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 295.181 0.0 1 C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 """InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19?/m0/s1""" 3 Positive BERKELEY-LAB 295.181 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117650 CCMSLIB00003139133 63805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913696 0.0 15.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63805 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00005788126 79910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913659 0.0 15.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79910 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00011434763 68400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913656 0.0 10.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68400 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00005788126 9424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913653 2.61622 15.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9424 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00013576378 40478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913625 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40478 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00010116685 21891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913573 0.0 6.0 0.0 300.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21891 1 """(3,4-dimethoxyphenyl)-N-[2-(methylethyl)phenyl]carboxamide CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 300.159 0.0 1 COc1ccc(C(O)=Nc2ccccc2C(C)C)cc1OC """InChI=1S/C18H21NO3/c1-12(2)14-7-5-6-8-15(14)19-18(20)13-9-10-16(21-3)17(11-13)22-4/h5-12H,1-4H3,(H,19,20)""" 3 Positive BERKELEY-LAB 300.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H21NO3 INFLSNZEUOITCL-UHFFFAOYSA-N INFLSNZEUOITCL Benzenoids Benzene and substituted derivatives Anilides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116685 CCMSLIB00010116685 21940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913573 0.0 6.0 0.0 300.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21940 1 """(3,4-dimethoxyphenyl)-N-[2-(methylethyl)phenyl]carboxamide CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 300.159 0.0 1 COc1ccc(C(O)=Nc2ccccc2C(C)C)cc1OC """InChI=1S/C18H21NO3/c1-12(2)14-7-5-6-8-15(14)19-18(20)13-9-10-16(21-3)17(11-13)22-4/h5-12H,1-4H3,(H,19,20)""" 3 Positive BERKELEY-LAB 300.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H21NO3 INFLSNZEUOITCL-UHFFFAOYSA-N INFLSNZEUOITCL Benzenoids Benzene and substituted derivatives Anilides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116685 CCMSLIB00005464463 6657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913563 3.67424 10.0 0.0010070801 274.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6657 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00005464463 6663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913563 3.67424 10.0 0.0010070801 274.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6663 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00003137477 77485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913542 4.35666 10.0 0.0010070801 231.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77485 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00006584955 26973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913537 0.0 17.0 0.0 470.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26973 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 470.363 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 470.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584955 CCMSLIB00006582161 31002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913526 3.91769 18.0 0.0019836426 506.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31002 1 Met-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582161 CCMSLIB00016211542 30831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913525 1.85145 6.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30831 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00016211542 9249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913525 1.85145 6.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9249 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00010109855 6683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913516 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6683 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00013576291 70775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913514 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70775 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006118582 81651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913504 6.6413 19.0 0.0029907227 450.319 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81651 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118582 CCMSLIB00010010812 68275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913479 0.0 6.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68275 1 tryptamine-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010812 CCMSLIB00010010812 726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913479 0.0 6.0 0.0 455.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_726 1 tryptamine-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 455.4 454.392 1 CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 455.4 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N PMYMGHIVWFOOOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010812 CCMSLIB00011432467 6885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913475 0.0 17.0 0.0 449.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6885 1 1,3-diaminopropane-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 449.374 448.366 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O3/c1-17(5-8-24(32)29-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,30-31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1 1 Positive BILELIB19 449.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O3 CKINLYUESGTGNK-KYNCMJSCSA-N CKINLYUESGTGNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432467 CCMSLIB00011435437 53805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91346 0.0 11.0 0.0 413.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53805 1 Arg-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 413.349 412.341 1 CCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C22H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29)16-15-18-25-22(23)24/h19H,2-18H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 413.349 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H44N4O3 DENIQPHQUIGDJZ-UHFFFAOYSA-N DENIQPHQUIGDJZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435437 CCMSLIB00011435437 53785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91346 0.0 11.0 0.0 413.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53785 1 Arg-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 413.349 412.341 1 CCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C22H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29)16-15-18-25-22(23)24/h19H,2-18H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 413.349 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H44N4O3 DENIQPHQUIGDJZ-UHFFFAOYSA-N DENIQPHQUIGDJZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435437 CCMSLIB00011435437 53798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91346 0.0 11.0 0.0 413.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53798 1 Arg-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 413.349 412.341 1 CCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C22H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29)16-15-18-25-22(23)24/h19H,2-18H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 413.349 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H44N4O3 DENIQPHQUIGDJZ-UHFFFAOYSA-N DENIQPHQUIGDJZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435437 CCMSLIB00005788126 17804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913442 2.61622 15.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17804 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00010011512 6077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913431 0.0 8.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6077 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 46314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913431 0.0 8.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46314 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010122665 38398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913418 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38398 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122665 39233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913418 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39233 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00013640959 69758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913415 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69758 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 69760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913415 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69760 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 69751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913415 0.0 9.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69751 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00010116398 50493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913413 2.41882 10.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50493 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00016338934 41754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913409 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41754 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 68016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913409 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68016 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 41509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913409 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41509 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 68057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913409 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68057 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 68142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913409 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68142 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 68139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913409 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68139 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 41758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913409 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41758 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 41584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913409 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41584 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016339583 82918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913397 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82918 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 48730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913397 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48730 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016212562 38393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913378 7.42766 8.0 0.0020141602 271.168 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38393 1 estrone [CCS=166.1021728515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 271.17 270.162 1 OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 271.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H22O2 DNXHEGUUPJUMQT-CBZIJGRNSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212562 CCMSLIB00016212562 39225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913378 7.42766 8.0 0.0020141602 271.168 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39225 1 estrone [CCS=166.1021728515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 271.17 270.162 1 OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 271.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H22O2 DNXHEGUUPJUMQT-CBZIJGRNSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212562 CCMSLIB00005766958 61161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913371 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61161 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016339695 44863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91337 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44863 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 55593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91337 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55593 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 55776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91337 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55776 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 45008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91337 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45008 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00013940615 61423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913369 0.0 10.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61423 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00006582520 10932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913368 1.86497 16.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10932 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00016211983 20463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913361 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20463 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00005732425 58389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913359 0.0 6.0 0.0 180.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58389 1 Massbank:EQ333704 N-ethyl-4-methoxybenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 180.102 0.0 1 7403-41-0 O=C(c1ccc(OC)cc1)NCC 1S/C10H13NO2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12) 3 Positive MASSBANK 180.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13NO2 KIOWCVBPJXEJLN-UHFFFAOYSA-N KIOWCVBPJXEJLN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732425 CCMSLIB00010011173 54863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913345 0.0 8.0 0.0 373.249 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54863 1 Trp-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 373.249 372.241 1 CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 373.249 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H32N2O3 QCQDCBGIMNCVQB-UHFFFAOYSA-N QCQDCBGIMNCVQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011173 CCMSLIB00010011173 24662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913345 0.0 8.0 0.0 373.249 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24662 1 Trp-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 373.249 372.241 1 CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 373.249 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H32N2O3 QCQDCBGIMNCVQB-UHFFFAOYSA-N QCQDCBGIMNCVQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011173 CCMSLIB00005726579 39342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913342 0.0 6.0 0.0 343.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39342 1 Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium ESI Hybrid FT Isolated Massbank Massbank M 343.296 0.0 1 4292-10-8 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 3 Positive MASSBANK 343.296 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze MRUAUOIMASANKQ-UHFFFAOYSA-O MRUAUOIMASANKQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726579 CCMSLIB00006581996 23518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913335 3.61466 18.0 0.001953125 540.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23518 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00003137324 44526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913311 6.21221 6.0 0.0010070801 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44526 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1 541151 C[N+](C)(C)C[C@@H](CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00010109926 42552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913309 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42552 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005766958 51458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91328 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51458 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013641507 30743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913275 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30743 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 30699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913275 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30699 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00006582424 3416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913275 1.98117 18.0 0.0010070801 508.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3416 1 Asp-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO7/c1-15(4-7-24(32)29-22(26(35)36)14-25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-28(21,3)20(17)9-11-27(18,19)2/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,27-,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 NRZUDIYVZCKVDP-BPSWRIOVSA-N NRZUDIYVZCKVDP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582424 CCMSLIB00013641507 9075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913275 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9075 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 8928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913275 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8928 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 8997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913275 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8997 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00006582604 84353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91326 3.74134 8.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84353 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582604 CCMSLIB00010109926 47267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913247 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47267 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013641423 68660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913234 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68660 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 30145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913234 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30145 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00011434760 39885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913231 0.0 7.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39885 1 Phe-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 250.144 249.136 1 CCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434760 CCMSLIB00011434760 7794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913231 0.0 7.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7794 1 Phe-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 250.144 249.136 1 CCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434760 CCMSLIB00016339506 9062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913217 0.0 6.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9062 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 8701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913217 0.0 6.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8701 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 30547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913217 0.0 6.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30547 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 30733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913217 0.0 6.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30733 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016211526 76275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9132 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76275 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 76058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9132 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76058 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00000578853 8898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91316 3.87076 9.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8898 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00012352572 65807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913156 1.59779 13.0 0.0009765625 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65807 1 hesperidin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 611.197 610.19 1 COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 QUQPHWDTPGMPEX-QJBIFVCTSA-N 1 Positive MSNLIB-POSITIVE 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012352572 CCMSLIB00011434811 24634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913128 0.0 6.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24634 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 25291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913128 0.0 6.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25291 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 24699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913128 0.0 6.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24699 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 54890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913128 0.0 6.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54890 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 54848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913128 0.0 6.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54848 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 55218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913128 0.0 6.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55218 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00003138970 32925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913114 0.0 12.0 0.0 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32925 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00003138714 28359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91307 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28359 1 Spectral Match to (-)-Isolongifolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 1139179 C[C@@]12CCCC([C@@H]3[C@H]1CC[C@@H]3[C@@H]2CO)(C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O VZJHQHUOVIDRCF-DGMCESFYSA-N VZJHQHUOVIDRCF Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Longifolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138714 CCMSLIB00003139133 84550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913055 2.29067 15.0 0.0009765625 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84550 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00000567923 24691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913049 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24691 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00006582015 14537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913036 0.0 21.0 0.0 508.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14537 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 31785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.913036 0.0 21.0 0.0 508.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31785 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 63857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913036 0.0 21.0 0.0 508.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63857 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582001 23562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.913031 1.86497 19.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23562 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582001 CCMSLIB00016339626 18409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913015 3.8857 12.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18409 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 18679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913015 3.8857 12.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18679 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 18815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913015 3.8857 12.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18815 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 80183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913015 3.8857 12.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80183 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 80259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913015 3.8857 12.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80259 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 19264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.913015 3.8857 12.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19264 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 80029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913015 3.8857 12.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80029 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00011435460 77385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.913004 0.0 7.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77385 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 2549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.913004 0.0 7.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2549 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00006582358 40073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.912995 0.0 16.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40073 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582358 CCMSLIB00011432579 85335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912979 3.79773 11.0 0.0020141602 530.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85335 1 His-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1 1 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432579 CCMSLIB00010109926 85662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912956 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85662 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00012176430 538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.912949 5.32974 6.0 0.0009918213 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_538 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00012332345 64269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.912945 0.0 6.0 0.0 242.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64269 1 mefenamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 242.118 241.11 1 Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) HYYBABOKPJLUIN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 242.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012332345 CCMSLIB00006680124 377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91294 0.0 17.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_377 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00013015818 79727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912897 0.0 11.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79727 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00010011512 13428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.912893 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13428 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 1304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912893 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1304 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00000479747 86517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91287 43.91018 7.0 0.0079956055 182.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86517 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00005464535 50107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.912861 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50107 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00010109926 10257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912839 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10257 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010010766 66420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912836 0.0 6.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66420 1 tryptamine-C16:0 ESI qTof Crude Dorrestein Emily Gentry M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010766 CCMSLIB00000221976 1323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912803 0.0 6.0 0.0 153.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1323 1 Massbank:PB000624 o-Anisic acid|2-methoxybenzoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 153.055 0.0 1 COC1=CC=CC=C1C(=O)O 1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10) 3 Positive MASSBANK 153.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H8O3 ILUJQPXNXACGAN-UHFFFAOYSA-N ILUJQPXNXACGAN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221976 CCMSLIB00000221976 1326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912803 0.0 6.0 0.0 153.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1326 1 Massbank:PB000624 o-Anisic acid|2-methoxybenzoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 153.055 0.0 1 COC1=CC=CC=C1C(=O)O 1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10) 3 Positive MASSBANK 153.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H8O3 ILUJQPXNXACGAN-UHFFFAOYSA-N ILUJQPXNXACGAN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221976 CCMSLIB00010109926 3428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91279 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3428 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005467950 27869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91275 2.06211 18.0 0.0010070801 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27869 1 Leucine conjugated chenodeoxycholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H-H2O 488.374 0.0 1 C[CH](CCC(N[CH](CC(C)C)C(O)=O)=O)[CH]1CC[C]2([H])[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3CC[C]21C InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-26(34)9-6-18(3)21-7-8-22-27-23(11-13-30(21,22)5)29(4)12-10-20(32)15-19(29)16-25(27)33/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36) 3 Positive GNPS-LIBRARY 488.374 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H51NO5 BAOWHAJSJGJSBV-UHFFFAOYSA-N BAOWHAJSJGJSBV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467950 CCMSLIB00006582214 30995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912741 1.86246 16.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30995 1 Met-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582214 CCMSLIB00013576291 54810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912737 3.35369 10.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54810 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 75016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.912737 3.35369 10.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75016 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 54814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912737 3.35369 10.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54814 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 75014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.912737 3.35369 10.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75014 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 24539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91273 0.0 10.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24539 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005766958 87257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912719 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87257 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013641523 32496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912708 0.0 8.0 0.0 254.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32496 1 3-hydroxypropionyl tyrosine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 254.102 253.095 1 O=C(CCO)N[C@@H](Cc1ccc(O)cc1)C(=O)O """InChI=1S/C12H15NO5/c14-6-5-11(16)13-10(12(17)18)7-8-1-3-9(15)4-2-8/h1-4,10,14-15H,5-7H2,(H,13,16)(H,17,18)/t10-/m0/s1""" """InChI=1S/C12H15NO5/c14-6-5-11(16)13-10(12(17)18)7-8-1-3-9(15)4-2-8/h1-4,10,14-15H,5-7H2,(H,13,16)(H,17,18)/t10-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 254.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H15NO5 SNTQOHOZOWRXAO-JTQLQIEISA-N SNTQOHOZOWRXAO Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641523 CCMSLIB00005764095 86879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912687 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86879 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00011435119 59243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912644 0.0 6.0 0.0 272.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59243 1 Val-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.222 271.215 1 CCCCCCCCCC(NC(C(O)=O)C(C)C)=O InChI=1S/C15H29NO3/c1-4-5-6-7-8-9-10-11-13(17)16-14(12(2)3)15(18)19/h12,14H,4-11H2,1-3H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29NO3 OUCCJWNTVXTJDS-UHFFFAOYSA-N OUCCJWNTVXTJDS Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435119 CCMSLIB00006582009 56176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912622 0.0 17.0 0.0 510.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56176 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582009 CCMSLIB00006582009 56846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.912622 0.0 17.0 0.0 510.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56846 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582009 CCMSLIB00005463909 2214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912607 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2214 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00006581909 64764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912604 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64764 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00005788126 69097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912595 0.0 16.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69097 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00010116047 85408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.912589 0.0 7.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85408 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00010109926 26818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912587 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26818 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010109855 12036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912573 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12036 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00012176429 20515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912573 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20515 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00016341390 56020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.912572 6.18645 6.0 0.0029907227 483.428 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56020 1 Candidate Tryptamine-C22:0 (delta mass:322.3237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 483.431 483.431 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 483.431 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341390 CCMSLIB00003142444 38147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.912555 2.01647 6.0 0.0010070801 499.426 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38147 1 N-behenoyl-5-hydroxytryptamide LC-ESI Orbitrap Isolated Rafael Garrett Najla Moufarreg M+H 499.427 498.419 1 OC1=CC(C(CCNC(CCCCCCCCCCCCCCCCCCCCC)=O)=CN2)=C2C=C1 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 3 Positive GNPS-LIBRARY 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142444 CCMSLIB00003142444 46616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912555 2.01647 6.0 0.0010070801 499.426 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46616 1 N-behenoyl-5-hydroxytryptamide LC-ESI Orbitrap Isolated Rafael Garrett Najla Moufarreg M+H 499.427 498.419 1 OC1=CC(C(CCNC(CCCCCCCCCCCCCCCCCCCCC)=O)=CN2)=C2C=C1 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 3 Positive GNPS-LIBRARY 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142444 CCMSLIB00011432684 35787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912547 1.98877 12.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35787 1 Ile-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27+,29-,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432684 CCMSLIB00011432684 35774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912547 1.98877 12.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35774 1 Ile-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27+,29-,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432684 CCMSLIB00010010642 84332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.912522 0.0 10.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84332 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 2333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912522 0.0 10.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2333 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00003135837 53335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912521 9.74138 7.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53335 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00000853386 40726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912519 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40726 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 40736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912519 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40736 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 40729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912519 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40729 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 40739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912519 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40739 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 40721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912519 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40721 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 40719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912519 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40719 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006582504 41773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912514 1.86953 12.0 0.0009765625 522.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41773 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582504 CCMSLIB00003139626 12411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912512 0.0 8.0 0.0 229.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12411 1 Spectral Match to PyroGlu-Val from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 229.118 0.0 1 3 Positive GNPS-NIST14-MATCHES 229.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139626 CCMSLIB00003139626 12495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912512 0.0 8.0 0.0 229.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12495 1 Spectral Match to PyroGlu-Val from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 229.118 0.0 1 3 Positive GNPS-NIST14-MATCHES 229.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139626 CCMSLIB00003139626 12412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912512 0.0 8.0 0.0 229.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12412 1 Spectral Match to PyroGlu-Val from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 229.118 0.0 1 3 Positive GNPS-NIST14-MATCHES 229.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139626 CCMSLIB00003139626 12421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912512 0.0 8.0 0.0 229.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12421 1 Spectral Match to PyroGlu-Val from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 229.118 0.0 1 3 Positive GNPS-NIST14-MATCHES 229.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139626 CCMSLIB00003139626 12445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912512 0.0 8.0 0.0 229.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12445 1 Spectral Match to PyroGlu-Val from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 229.118 0.0 1 3 Positive GNPS-NIST14-MATCHES 229.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139626 CCMSLIB00003139626 12434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912512 0.0 8.0 0.0 229.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12434 1 Spectral Match to PyroGlu-Val from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 229.118 0.0 1 3 Positive GNPS-NIST14-MATCHES 229.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139626 CCMSLIB00005464834 83512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912488 0.0 15.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83512 1 """(R)-4-((3R,5S,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-DNZDVJRKSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464834 CCMSLIB00005464834 83338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912488 0.0 15.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83338 1 """(R)-4-((3R,5S,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-DNZDVJRKSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464834 CCMSLIB00013576378 60599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912487 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60599 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00013576378 60591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912487 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60591 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00006582244 72797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.912442 2.09663 18.0 0.0010070801 480.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72797 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00000853386 34196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.912398 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34196 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 34103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.912398 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34103 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006582077 49812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912395 0.0 18.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49812 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582077 CCMSLIB00010120209 55927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912394 2.29067 19.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55927 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+NH4 426.321 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120209 CCMSLIB00010109926 87280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912367 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87280 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010109926 24613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912367 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24613 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010121615 10574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912367 0.0 6.0 0.0 224.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10574 1 methyl 2-[(3-methoxyphenyl)carbonylamino]acetate CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 224.092 0.0 1 COC(=O)CN=C(O)c1cccc(OC)c1 """InChI=1S/C11H13NO4/c1-15-9-5-3-4-8(6-9)11(14)12-7-10(13)16-2/h3-6H,7H2,1-2H3,(H,12,14)""" 3 Positive BERKELEY-LAB 224.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H13NO4 BJTUNGVYWCBMKA-UHFFFAOYSA-N BJTUNGVYWCBMKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121615 CCMSLIB00006118001 10647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912358 2.01293 17.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10647 1 Tauroursodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118001 CCMSLIB00010116559 70864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.912355 0.0 6.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70864 1 naringenin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 273.076 0.0 1 O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 """InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2""" 3 Positive BERKELEY-LAB 273.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116559 CCMSLIB00005463721 4129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.912351 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4129 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00000221579 15676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912311 0.0 12.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15676 1 Massbank:PB000202 Quercetin|2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 303.05 0.0 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 3 Positive MASSBANK 303.05 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221579 CCMSLIB00003137444 40520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912291 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40520 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00005766958 14827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91229 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14827 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006400017 86322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912272 9.60202 10.0 0.0039978027 416.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86322 1 tomatidine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 416.35 415.345 1 OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5OC6(NCC(C)CC6)C(C)C54)C1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3 1 Positive BMDMS-NP 416.35 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006400017 CCMSLIB00006123928 7201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912244 4.83355 6.0 0.0009918213 205.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7201 1 (�)-alpha-Bisabolol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123928 CCMSLIB00003137444 26781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912173 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26781 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00013641423 43863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912167 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43863 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00000853386 33997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912166 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33997 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 34001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912166 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34001 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 33999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912166 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33999 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 34033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912166 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34033 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 33995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912166 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33995 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 34029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912166 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34029 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00011432456 17414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.912161 0.0 21.0 0.0 465.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17414 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00003134707 84761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.912144 19.66804 6.0 0.0029907227 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84761 1 Spectral Match to Guanine from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 152.06 151.049 1 73405 C1=NC2=C(N1)C(=O)NC(=N2)N InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) 3 Positive GNPS-NIST14-MATCHES 152.06 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134707 CCMSLIB00010114531 33852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.912124 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33852 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00000853386 42297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912104 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42297 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 42317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.912104 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42317 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00005463721 27479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912081 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27479 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00010117503 20438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.912063 0.0 6.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20438 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00010109926 54544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.912063 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54544 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006582336 11261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91204 2.05379 18.0 0.0010070801 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11261 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582336 CCMSLIB00005464535 36397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.912031 2.72146 8.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36397 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005766805 61275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911974 0.0 9.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61275 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 61081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911974 0.0 9.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61081 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 61141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911974 0.0 9.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61141 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 61296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911974 0.0 9.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61296 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 61305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911974 0.0 9.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61305 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00003137930 23138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911932 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23138 1 Spectral Match to Guanine from NIST14 ESI QQQ Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas M+H 152.057 151.049 1 73405 C1=NC2=C(N1)C(=O)NC(=N2)N InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) 3 Positive GNPS-NIST14-MATCHES 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137930 CCMSLIB00000853386 21400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911907 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21400 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911907 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21393 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911907 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21422 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911907 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21398 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911907 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21414 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911907 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21395 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00011434937 39742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911866 10.7829 8.0 0.0030212402 280.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39742 1 Leu-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 280.188 257.199 1 CCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 280.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434937 CCMSLIB00005435973 55325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911853 2.57378 18.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55325 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-H2O+H 391.284 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435973 CCMSLIB00000479747 21547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911852 49.44086 7.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21547 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00000853386 41155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91182 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41155 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 41087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91182 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41087 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006582311 32783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91182 2.00077 13.0 0.0010070801 503.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32783 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 503.347 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 503.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582311 CCMSLIB00000853386 41099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91182 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41099 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 41102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91182 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41102 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 41158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91182 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41158 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 41085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91182 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41085 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000479747 77152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911817 49.44086 6.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77152 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00010109926 4358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911816 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4358 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010109926 65212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911816 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65212 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006377954 44222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91178 3.22245 12.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44222 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377954 CCMSLIB00000853386 79214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911777 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79214 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 78816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911777 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78816 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 78738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911777 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78738 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 78985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911777 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78985 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 78745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911777 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78745 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 79127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911777 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79127 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 79185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911777 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79185 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 78820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911777 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78820 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 78940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911777 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78940 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00011434790 39756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911759 0.0 6.0 0.0 238.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39756 1 dopamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 238.144 237.136 1 CCCCC(NCCC1=CC(O)=C(O)C=C1)=O InChI=1S/C13H19NO3/c1-2-3-4-13(17)14-8-7-10-5-6-11(15)12(16)9-10/h5-6,9,15-16H,2-4,7-8H2,1H3,(H,14,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 238.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO3 UTQHHIQJRVUOGB-UHFFFAOYSA-N UTQHHIQJRVUOGB Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434790 CCMSLIB00013641510 34317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911734 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34317 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 34012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911734 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34012 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 34955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911734 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34955 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 34297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911734 0.0 9.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34297 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00016341006 30800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911716 0.0 6.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30800 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 8798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911716 0.0 6.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8798 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 8682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911716 0.0 6.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8682 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00016341006 9181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911716 0.0 6.0 0.0 402.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9181 1 Candidate Tyramine-C18:1 (delta mass:264.2453) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 402.337 402.337 0 CCCCCCCCCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h16-21,28H,2-15,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 402.337 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO2 ZKFOSLQYNKTDLP-UHFFFAOYSA-N ZKFOSLQYNKTDLP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341006 CCMSLIB00011429896 72647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911706 0.0 6.0 0.0 520.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72647 1 (((3a)-3-hydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+Na 520.27 497.281 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]([C@]12C)CC[C@@]1([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O)=O)=O InChI=1S/C26H43NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1 1 Positive BILELIB19 520.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S JEOWFUUZGBIMSQ-BPNNUEQISA-N JEOWFUUZGBIMSQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429896 CCMSLIB00011434937 4474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911683 10.7829 7.0 0.0030212402 280.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4474 1 Leu-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 280.188 257.199 1 CCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 280.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434937 CCMSLIB00011434937 4475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911683 10.7829 7.0 0.0030212402 280.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4475 1 Leu-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 280.188 257.199 1 CCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 280.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434937 CCMSLIB00005467944 26009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91167 0.0 15.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26009 1 Lysine conjugated cholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 537.39 0.0 1 C[CH](CCC(NC(CCCCN)C(O)=O)=O)[CH]1CC[CH]2[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38) 3 Positive GNPS-LIBRARY 537.39 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H52N2O6 FTOTVNJFGHCOCZ-UHFFFAOYSA-N FTOTVNJFGHCOCZ Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467944 CCMSLIB00010124668 32876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911659 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32876 1 SINAPIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124668 CCMSLIB00010124668 32904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911659 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32904 1 SINAPIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124668 CCMSLIB00016338943 85526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911653 0.0 6.0 0.0 188.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85526 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 86223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911653 0.0 6.0 0.0 188.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86223 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 85473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911653 0.0 6.0 0.0 188.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85473 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 69440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911653 0.0 6.0 0.0 188.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69440 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 67954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911653 0.0 6.0 0.0 188.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67954 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 85660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911653 0.0 6.0 0.0 188.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85660 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 68453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911653 0.0 6.0 0.0 188.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68453 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 68109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911653 0.0 6.0 0.0 188.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68109 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00011434790 4528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911631 0.0 6.0 0.0 238.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4528 1 dopamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 238.144 237.136 1 CCCCC(NCCC1=CC(O)=C(O)C=C1)=O InChI=1S/C13H19NO3/c1-2-3-4-13(17)14-8-7-10-5-6-11(15)12(16)9-10/h5-6,9,15-16H,2-4,7-8H2,1H3,(H,14,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 238.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO3 UTQHHIQJRVUOGB-UHFFFAOYSA-N UTQHHIQJRVUOGB Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434790 CCMSLIB00011434790 4492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911631 0.0 6.0 0.0 238.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4492 1 dopamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 238.144 237.136 1 CCCCC(NCCC1=CC(O)=C(O)C=C1)=O InChI=1S/C13H19NO3/c1-2-3-4-13(17)14-8-7-10-5-6-11(15)12(16)9-10/h5-6,9,15-16H,2-4,7-8H2,1H3,(H,14,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 238.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO3 UTQHHIQJRVUOGB-UHFFFAOYSA-N UTQHHIQJRVUOGB Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434790 CCMSLIB00005435515 16815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911622 0.0 16.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16815 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435515 CCMSLIB00016339521 74723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911584 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74723 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 75034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911584 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75034 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 51779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911584 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51779 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 51595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911584 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51595 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00013641507 40428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911546 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40428 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 40407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911546 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40407 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 34857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911546 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34857 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 34796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911546 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34796 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 34823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911546 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34823 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00016340242 18997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911541 0.0 10.0 0.0 299.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18997 1 Candidate Lysine-C10:1 (delta mass:152.1203) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 299.233 299.233 0 CCCCCCCC=CC(=O)NC(CCCCN)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 299.233 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H30N2O3 PBPKHZZQLKKWPI-UHFFFAOYSA-N PBPKHZZQLKKWPI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340242 CCMSLIB00016340242 17445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911541 0.0 10.0 0.0 299.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17445 1 Candidate Lysine-C10:1 (delta mass:152.1203) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 299.233 299.233 0 CCCCCCCC=CC(=O)NC(CCCCN)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 299.233 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H30N2O3 PBPKHZZQLKKWPI-UHFFFAOYSA-N PBPKHZZQLKKWPI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340242 CCMSLIB00016340242 80588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911541 0.0 10.0 0.0 299.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80588 1 Candidate Lysine-C10:1 (delta mass:152.1203) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 299.233 299.233 0 CCCCCCCC=CC(=O)NC(CCCCN)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 299.233 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H30N2O3 PBPKHZZQLKKWPI-UHFFFAOYSA-N PBPKHZZQLKKWPI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340242 CCMSLIB00016340242 80887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911541 0.0 10.0 0.0 299.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80887 1 Candidate Lysine-C10:1 (delta mass:152.1203) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 299.233 299.233 0 CCCCCCCC=CC(=O)NC(CCCCN)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 299.233 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H30N2O3 PBPKHZZQLKKWPI-UHFFFAOYSA-N PBPKHZZQLKKWPI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340242 CCMSLIB00016340242 17957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911541 0.0 10.0 0.0 299.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17957 1 Candidate Lysine-C10:1 (delta mass:152.1203) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 299.233 299.233 0 CCCCCCCC=CC(=O)NC(CCCCN)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 299.233 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H30N2O3 PBPKHZZQLKKWPI-UHFFFAOYSA-N PBPKHZZQLKKWPI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340242 CCMSLIB00010010623 74635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911501 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74635 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 51927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911501 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51927 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 75258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911501 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75258 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 51903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911501 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51903 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 75297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911501 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75297 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 51541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911501 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51541 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00005766958 79510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911495 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79510 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010109926 40317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911492 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40317 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005788126 79752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911483 2.61622 15.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79752 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00016212109 65290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911471 0.0 9.0 0.0 414.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65290 1 1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_spermine [CCS=201.8799591064453] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 414.344 413.337 1 CC(C)(C)OC(=O)N1CCCC(C(=O)NCCCNCCCCNCCCN)C1 InChI=1S/C21H43N5O3/c1-21(2,3)29-20(28)26-16-6-9-18(17-26)19(27)25-15-8-14-24-12-5-4-11-23-13-7-10-22/h18,23-24H,4-17,22H2,1-3H3,(H,25,27) 1 Positive GNPS-ION-MOBILITY-LIBRARY 414.344 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H43N5O3 OQVCTAGKYMWXQI-UHFFFAOYSA-N OQVCTAGKYMWXQI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212109 CCMSLIB00010010623 58045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911449 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58045 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 58555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911449 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58555 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 58529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911449 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58529 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 52712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911449 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52712 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 52474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911449 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52474 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 52699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911449 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52699 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00016339106 30513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911438 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30513 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 46581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911438 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46581 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 46494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911438 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46494 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 30861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911438 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30861 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 46934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911438 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46934 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 30614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911438 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30614 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 30663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911438 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30663 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 46294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911438 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46294 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00013641510 53420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911432 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53420 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 53430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911432 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53430 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 53777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911432 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53777 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 53207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911432 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53207 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00005464831 41715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911418 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41715 1 """(R)-4-((3R,5S,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-DNZDVJRKSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464831 CCMSLIB00013639037 2985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911384 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2985 1 Naringenin ESI Orbitrap Commercial Axel_Marchal TE_MLS M+H 273.075 272.25 1 67604-48-2 O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 1 Positive WINE-DB-ORBITRAP 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639037 CCMSLIB00003138387 46422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911379 0.0 13.0 0.0 295.226 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46422 1 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by rsilva M+H 295.226 294.22 1 54739309 CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ 3 Positive GNPS-NIST14-MATCHES 295.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O3 JHXAZBBVQSRKJR-BSZOFBHHSA-N JHXAZBBVQSRKJR Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates|Octadecanoids Other Octadecanoids|Oxo fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138387 CCMSLIB00005464535 50899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911346 2.72146 8.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50899 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00010010642 5348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911339 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5348 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 45799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911339 0.0 9.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45799 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00005467949 48 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911338 1.81735 16.0 0.0009765625 537.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48 1 Glutamine conjugated cholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 537.354 0.0 1 Glutamine conjugated cholic acid C[CH](CCC(N[CH](CCC(N)=O)C(O)=O)=O)[CH]1CC[C]2([H])[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38) 3 Positive GNPS-LIBRARY 537.354 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C29H48N2O7 CNGHUSPOYWEVTQ-UHFFFAOYSA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467949 CCMSLIB00016339106 2033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911325 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2033 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 58417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911325 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58417 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 58293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911325 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58293 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 58322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911325 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58322 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 58216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911325 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58216 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 2002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911325 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2002 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00013576491 62726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911245 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62726 1 Capsaicin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 306.206 305.199 1 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576491 CCMSLIB00000853386 55590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911239 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55590 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 55607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911239 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55607 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 55604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911239 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55604 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 55592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911239 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55592 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 55693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911239 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55693 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 55698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911239 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55698 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010122199 22283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911232 0.0 6.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22283 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00010011313 66422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911232 0.0 6.0 0.0 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66422 1 tryptamine-C21:0 ESI qTof Crude Dorrestein Emily Gentry M+H 469.415 468.408 1 CCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.415 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011313 CCMSLIB00010011313 26463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911232 0.0 6.0 0.0 469.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26463 1 tryptamine-C21:0 ESI qTof Crude Dorrestein Emily Gentry M+H 469.415 468.408 1 CCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.415 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011313 CCMSLIB00013576914 37204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911228 2.41882 11.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37204 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576914 CCMSLIB00013576357 75002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91119 1.69775 7.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75002 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00000853386 16415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91119 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16415 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91119 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16406 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91119 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16402 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91119 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16408 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91119 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16411 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91119 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16404 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00013576590 60653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911173 0.0 10.0 0.0 633.178 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60653 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576590 CCMSLIB00006582161 80909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911152 3.91769 15.0 0.0019836426 506.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80909 1 Met-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582161 CCMSLIB00013015818 72557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911147 0.0 11.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72557 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00006413787 47202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.911121 14.79176 6.0 0.0030059814 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47202 1 N~1~,N~4~-bis(3-aminopropyl)-1,4-butanediamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 203.22 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 1 Positive BMDMS-NP 203.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006413787 CCMSLIB00005464535 64295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.911107 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64295 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00010109926 28937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911107 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28937 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013641423 15898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911045 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15898 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00000853386 66862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911043 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66862 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 66921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911043 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66921 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 66917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911043 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66917 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 66867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911043 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66867 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 66869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911043 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66869 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 66864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.911043 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66864 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006680124 10219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.911032 2.29067 17.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10219 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00010112291 32836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911025 0.0 15.0 0.0 359.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32836 1 LITHOCHOLIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 359.294 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C """InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 359.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O3 SMEROWZSTRWXGI-UHFFFAOYSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112291 CCMSLIB00000853386 45215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911024 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45215 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 45249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911024 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45249 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 45218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911024 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45218 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 45254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911024 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45254 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 45225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911024 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45225 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 45227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.911024 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45227 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00011434796 75657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75657 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75713 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75036 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75391 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 76286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76286 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75801 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75376 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75307 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75826 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75892 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75711 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75571 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75480 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 76287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76287 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75756 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75305 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 76293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76293 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75856 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75517 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75557 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 75761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910995 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75761 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00003135837 86919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91098 9.74138 7.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86919 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00010010623 5761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91097 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5761 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 5795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91097 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5795 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 45727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91097 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45727 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 5188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91097 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5188 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 45974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91097 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45974 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 45992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91097 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45992 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00003138394 20101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910958 0.0 7.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20101 1 Spectral Match to N-(5Z,8Z,11Z-Eicosatrienoyl)ethanolamine from NIST14 ESI IT/ion trap Isolated Data from Jessica Metcalf Data deposited by mjmeehan 205.2 205.195 0.0 1 169232046 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138394 CCMSLIB00010120209 4214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91095 0.0 19.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4214 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+NH4 426.321 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120209 CCMSLIB00005766958 55400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910908 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55400 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006452087 33793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.91087 96.74586 6.0 0.018005371 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33793 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00012787628 69808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910862 42.0184 7.0 0.011016846 262.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69808 1 Z2705437583 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 262.191 261.184 1 CC(CCC1CCCCC1)NC(=O)c1nnccc1 InChI=1S/C15H23N3O/c1-12(9-10-13-6-3-2-4-7-13)17-15(19)14-8-5-11-16-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3,(H,17,19) MMLUCYSBOJQLKJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 262.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23N3O MMLUCYSBOJQLKJ-UHFFFAOYSA-N MMLUCYSBOJQLKJ Nicotinic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012787628 CCMSLIB00012787628 11169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910862 42.0184 7.0 0.011016846 262.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11169 1 Z2705437583 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 262.191 261.184 1 CC(CCC1CCCCC1)NC(=O)c1nnccc1 InChI=1S/C15H23N3O/c1-12(9-10-13-6-3-2-4-7-13)17-15(19)14-8-5-11-16-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3,(H,17,19) MMLUCYSBOJQLKJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 262.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23N3O MMLUCYSBOJQLKJ-UHFFFAOYSA-N MMLUCYSBOJQLKJ Nicotinic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012787628 CCMSLIB00012787628 69819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910862 42.0184 7.0 0.011016846 262.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69819 1 Z2705437583 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 262.191 261.184 1 CC(CCC1CCCCC1)NC(=O)c1nnccc1 InChI=1S/C15H23N3O/c1-12(9-10-13-6-3-2-4-7-13)17-15(19)14-8-5-11-16-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3,(H,17,19) MMLUCYSBOJQLKJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 262.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23N3O MMLUCYSBOJQLKJ-UHFFFAOYSA-N MMLUCYSBOJQLKJ Nicotinic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012787628 CCMSLIB00012787628 69654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910862 42.0184 7.0 0.011016846 262.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69654 1 Z2705437583 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 262.191 261.184 1 CC(CCC1CCCCC1)NC(=O)c1nnccc1 InChI=1S/C15H23N3O/c1-12(9-10-13-6-3-2-4-7-13)17-15(19)14-8-5-11-16-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3,(H,17,19) MMLUCYSBOJQLKJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 262.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23N3O MMLUCYSBOJQLKJ-UHFFFAOYSA-N MMLUCYSBOJQLKJ Nicotinic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012787628 CCMSLIB00012787628 11277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910862 42.0184 7.0 0.011016846 262.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11277 1 Z2705437583 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 262.191 261.184 1 CC(CCC1CCCCC1)NC(=O)c1nnccc1 InChI=1S/C15H23N3O/c1-12(9-10-13-6-3-2-4-7-13)17-15(19)14-8-5-11-16-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3,(H,17,19) MMLUCYSBOJQLKJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 262.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23N3O MMLUCYSBOJQLKJ-UHFFFAOYSA-N MMLUCYSBOJQLKJ Nicotinic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012787628 CCMSLIB00012787628 11271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910862 42.0184 7.0 0.011016846 262.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11271 1 Z2705437583 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 262.191 261.184 1 CC(CCC1CCCCC1)NC(=O)c1nnccc1 InChI=1S/C15H23N3O/c1-12(9-10-13-6-3-2-4-7-13)17-15(19)14-8-5-11-16-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3,(H,17,19) MMLUCYSBOJQLKJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 262.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23N3O MMLUCYSBOJQLKJ-UHFFFAOYSA-N MMLUCYSBOJQLKJ Nicotinic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012787628 CCMSLIB00005788126 35864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910855 2.61622 15.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35864 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00006582197 61824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910849 1.98117 16.0 0.0010070801 508.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61824 1 Asp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582197 CCMSLIB00011435676 731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910847 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_731 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 23630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910847 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23630 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00005435823 38925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38925 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00010109926 86569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86569 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005435823 38913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38913 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 38904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38904 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 38900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38900 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 38901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38901 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 38895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38895 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 38922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38922 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00010109926 7988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910835 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7988 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005435823 38905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38905 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 38923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38923 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 38907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38907 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 38896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38896 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 38920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38920 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 38909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38909 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 38912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38912 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 38918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38918 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 38894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910835 1.55455 18.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38894 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00016339583 67852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910826 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67852 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00016339583 42220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.910826 0.0 6.0 0.0 250.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42220 1 Candidate Phenylalanine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 250.144 250.144 0 CCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 250.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339583 CCMSLIB00012176429 37949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910825 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37949 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006115575 46761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910789 2.16859 13.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46761 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115575 CCMSLIB00006582077 38417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910743 0.0 16.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38417 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582077 CCMSLIB00016339106 68605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91072 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68605 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 68752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91072 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68752 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 30300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91072 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30300 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 30051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91072 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30051 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 68698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91072 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68698 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 30610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91072 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30610 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 68929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.91072 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68929 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 30213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.91072 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30213 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00005464535 53976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91071 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53976 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00012079083 21964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910709 2.10531 18.0 0.0010070801 478.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21964 1 gamma-aminobutyrodeoxycholic acid (GABA-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079083 CCMSLIB00013940615 6571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.910694 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6571 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00003139278 2221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910676 2.69796 13.0 0.0010070801 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2221 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00010109926 5435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910648 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5435 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006582517 56183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.910632 0.0 12.0 0.0 579.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56183 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00006582517 56850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910632 0.0 12.0 0.0 579.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56850 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00010113342 66137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91061 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66137 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113342 CCMSLIB00012878488 19406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910601 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19406 1 1-(2,3-dimethylbutanamido)cyclobutane-1-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)C(C)C(=O)NC1(C(=O)O)CCC1 InChI=1S/C11H19NO3/c1-7(2)8(3)9(13)12-11(10(14)15)5-4-6-11/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15) LULVJWNQEIPTNB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 LULVJWNQEIPTNB-UHFFFAOYSA-N LULVJWNQEIPTNB Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012878488 CCMSLIB00000853386 31002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910596 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31002 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 31004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910596 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31004 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 30978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910596 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30978 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 30983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910596 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30983 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 30975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910596 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30975 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 30985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910596 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30985 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 73461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910576 0.0 9.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73461 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 73476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910576 0.0 9.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73476 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 73492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910576 0.0 9.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73492 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 73463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910576 0.0 9.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73463 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 73490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910576 0.0 9.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73490 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 73474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910576 0.0 9.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73474 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00013576714 85415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910572 0.0 13.0 0.0 967.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85415 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576714 CCMSLIB00000853386 27360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910535 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27360 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 27362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910535 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27362 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 27365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910535 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27365 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 27385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910535 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27385 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 27391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910535 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27391 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 27367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910535 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27367 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006582113 21927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910533 2.05379 20.0 0.0010070801 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21927 1 Pro-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1CCCC1C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO5/c1-17(6-11-26(33)30-14-4-5-24(30)27(34)35)21-9-10-22-20-8-7-18-15-19(31)12-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 BHWXBRBFQBOUAF-AHCXIMKTSA-N BHWXBRBFQBOUAF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582113 CCMSLIB00010012048 25978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.910521 0.0 7.0 0.0 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25978 1 Rutin LC-ESI qTof Commercial Stephane GREFF Stephane GREFF M+H 611.161 610.153 1 153-18-4 5280805 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O 1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 IKGXIBQEEMLURG-NVPNHPEKSA-N 3 Positive GNPS-LIBRARY 611.161 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012048 CCMSLIB00010109926 44050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.91052 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44050 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00003137402 50182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910478 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50182 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006582172 80891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910474 2.09663 17.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80891 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00012176430 27829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910462 5.32974 7.0 0.0009918213 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27829 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00013576378 80151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910423 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80151 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00006582021 85376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910419 0.0 17.0 0.0 549.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85376 1 Arg-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-DEGPTPIDSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582021 CCMSLIB00016340999 22904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910409 0.0 9.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22904 1 Candidate Tyramine-C18:2 (delta mass:262.23) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340999 CCMSLIB00016340999 22937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910409 0.0 9.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22937 1 Candidate Tyramine-C18:2 (delta mass:262.23) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340999 CCMSLIB00016340999 22982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910409 0.0 9.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22982 1 Candidate Tyramine-C18:2 (delta mass:262.23) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340999 CCMSLIB00013576229 50989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910359 3.29544 11.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50989 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00005465714 26542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910318 0.0 13.0 0.0 359.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26542 1 """(R)-4-((3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 359.294 376.298 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 359.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-WFVDQZAMSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465714 CCMSLIB00005464807 42852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.910317 0.0 17.0 0.0 405.264 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42852 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 405.264 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 405.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464807 CCMSLIB00005766958 85140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.910289 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85140 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00000853386 35564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910254 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35564 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910254 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35509 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910254 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35499 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910254 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35507 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910254 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35561 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910254 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35497 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006582011 32411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910239 3.2805 18.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32411 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00010109926 6199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910229 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6199 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010109926 84902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.910205 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84902 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013576126 53997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910159 2.09288 9.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53997 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00016340538 80557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910147 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80557 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 17361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910147 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17361 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 17391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910147 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17391 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 80536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910147 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80536 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016341804 78152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910137 2.02886 18.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78152 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 78196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910137 2.02886 18.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78196 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 78142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910137 2.02886 18.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78142 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00005464771 7003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910114 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7003 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464771 CCMSLIB00003137402 74626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910107 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74626 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00000853386 76727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910095 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76727 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910095 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76723 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910095 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76820 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910095 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76709 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910095 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76828 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.910095 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76712 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006581974 87110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.91009 2.09663 20.0 0.0010070801 480.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87110 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00006582753 50071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.910064 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50071 1 Trp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32-,34-,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-OCPXEBAWSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582753 CCMSLIB00006582753 49951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.910064 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_49951 1 Trp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32-,34-,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-OCPXEBAWSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582753 CCMSLIB00006582753 50068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.910064 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50068 1 Trp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32-,34-,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-OCPXEBAWSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582753 CCMSLIB00006582428 14653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910045 0.0 8.0 0.0 543.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14653 1 Gln-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 543.34 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-26(35)31-23(27(36)37)7-8-25(30)34)19-5-6-20-18-15-24(33)22-14-17(32)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 543.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 RREHMGJXGBNQTM-HUXYLRTPSA-N RREHMGJXGBNQTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582428 CCMSLIB00013641405 53633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910001 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53633 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 53547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.910001 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53547 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 86906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910001 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86906 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 86955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.910001 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86955 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00000853386 3313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909988 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3313 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 3309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909988 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3309 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 3238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909988 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3238 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 3251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909988 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3251 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 3235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909988 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3235 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 3256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909988 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3256 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00005464771 67845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909974 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67845 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464771 CCMSLIB00012972366 37802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90996 4.3017 6.0 0.0010070801 234.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37802 1 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 234.112 233.105 1 CC(c1ccccc1)N1CC(C(=O)O)CC1=O InChI=1S/C13H15NO3/c1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15/h2-6,9,11H,7-8H2,1H3,(H,16,17) CFGKWSDAMXTRHE-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 234.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H15NO3 CFGKWSDAMXTRHE-UHFFFAOYSA-N CFGKWSDAMXTRHE Organoheterocyclic compounds Pyrrolidines Pyrrolidine carboxylic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012972366 CCMSLIB00000579850 4667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.90994 0.0 6.0 0.0 288.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4667 1 Lauryl diethanolamide LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 288.253 0.0 1 8123 CCCCCCCCCCCC(=O)N(CCO)CCO """InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3""" 1 Positive CASMI 288.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579850 CCMSLIB00000579850 4675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.90994 0.0 6.0 0.0 288.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4675 1 Lauryl diethanolamide LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 288.253 0.0 1 8123 CCCCCCCCCCCC(=O)N(CCO)CCO """InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3""" 1 Positive CASMI 288.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579850 CCMSLIB00010109926 41838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909925 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41838 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010116047 63055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9099 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63055 1 Capsaicin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 306.206 0.0 1 COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O """InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+""" 3 Positive BERKELEY-LAB 306.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H27NO3 YKPUWZUDDOIDPM-UHFFFAOYSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116047 CCMSLIB00010109927 22783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909876 0.0 9.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22783 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109927 CCMSLIB00005463909 85589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909856 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85589 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00016339580 564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909844 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_564 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909844 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_557 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909844 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23528 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909844 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23533 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909844 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23742 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909844 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_936 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 1104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909844 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1104 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 1040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909844 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1040 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909844 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_690 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909844 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23831 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909844 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23603 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909844 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_685 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909844 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23798 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909844 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23607 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00010011173 68106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909843 0.0 8.0 0.0 373.249 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68106 1 Trp-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 373.249 372.241 1 CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 373.249 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H32N2O3 QCQDCBGIMNCVQB-UHFFFAOYSA-N QCQDCBGIMNCVQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011173 CCMSLIB00010011173 28919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909843 0.0 8.0 0.0 373.249 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28919 1 Trp-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 373.249 372.241 1 CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 373.249 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H32N2O3 QCQDCBGIMNCVQB-UHFFFAOYSA-N QCQDCBGIMNCVQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011173 CCMSLIB00013576461 65026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909823 2.19306 12.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65026 1 Advantame (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576461 CCMSLIB00006582794 31469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909802 2.02907 18.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31469 1 Ser-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23-,24+,26-,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-IWEZKOSASA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582794 CCMSLIB00000853386 88018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909792 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_88018 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 88049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909792 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_88049 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 88044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909792 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_88044 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 88015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909792 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_88015 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 88010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909792 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_88010 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 88008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909792 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_88008 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 57284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909782 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57284 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 57299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909782 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57299 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 57290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909782 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57290 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 57286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909782 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57286 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 57288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909782 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57288 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 57303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909782 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57303 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00012372234 22017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909756 0.0 6.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22017 1 SCHEMBL4159712 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 250.144 249.136 1 Cc1cc(C(=O)NC(CC(C)C)C(=O)O)ccc1 InChI=1S/C14H19NO3/c1-9(2)7-12(14(17)18)15-13(16)11-6-4-5-10(3)8-11/h4-6,8-9,12H,7H2,1-3H3,(H,15,16)(H,17,18) NXVNYFBAKNMHHU-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 NXVNYFBAKNMHHU-UHFFFAOYSA-N NXVNYFBAKNMHHU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012372234 CCMSLIB00000853386 47005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90974 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_47005 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 46972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90974 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46972 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 46981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90974 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46981 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 46978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90974 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46978 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 47010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90974 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_47010 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 46974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90974 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46974 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00013576126 39709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909724 2.09288 8.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39709 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00016341321 485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909709 0.0 8.0 0.0 443.363 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_485 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00006582045 41749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909702 3.74596 13.0 0.001953125 521.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41749 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582045 CCMSLIB00010109926 70709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909687 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70709 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005723046 50278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909679 35.76686 7.0 0.010986328 307.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50278 1 NCGC00170014-03!(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 307.165 306.158 1 COC1=C(O)C=CC(\\C=C\\C(=O)NCCCCNC(C)=O)=C1 InChI=1S/C16H22N2O4/c1-12(19)17-9-3-4-10-18-16(21)8-6-13-5-7-14(20)15(11-13)22-2/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)/b8-6+ 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 307.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22N2O4 ZVMGKOAHBAIHLO-SOFGYWHQSA-N ZVMGKOAHBAIHLO Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723046 CCMSLIB00005723046 50288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909679 35.76686 7.0 0.010986328 307.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50288 1 NCGC00170014-03!(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 307.165 306.158 1 COC1=C(O)C=CC(\\C=C\\C(=O)NCCCCNC(C)=O)=C1 InChI=1S/C16H22N2O4/c1-12(19)17-9-3-4-10-18-16(21)8-6-13-5-7-14(20)15(11-13)22-2/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)/b8-6+ 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 307.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22N2O4 ZVMGKOAHBAIHLO-SOFGYWHQSA-N ZVMGKOAHBAIHLO Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723046 CCMSLIB00005723046 50282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909679 35.76686 7.0 0.010986328 307.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50282 1 NCGC00170014-03!(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 307.165 306.158 1 COC1=C(O)C=CC(\\C=C\\C(=O)NCCCCNC(C)=O)=C1 InChI=1S/C16H22N2O4/c1-12(19)17-9-3-4-10-18-16(21)8-6-13-5-7-14(20)15(11-13)22-2/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)/b8-6+ 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 307.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22N2O4 ZVMGKOAHBAIHLO-SOFGYWHQSA-N ZVMGKOAHBAIHLO Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723046 CCMSLIB00005788126 42659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909668 0.0 15.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42659 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005463909 36684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909665 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36684 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005884101 70989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909649 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70989 1 L-ARGININE - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 175.119 0.0 1 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 1 Positive GNPS-LIBRARY 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884101 CCMSLIB00000853386 74482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909636 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74482 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 74479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909636 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74479 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 74492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909636 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74492 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 74502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909636 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74502 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 74497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909636 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74497 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 74489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909636 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74489 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00013576248 3420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909582 2.9179 8.0 0.0010070801 345.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3420 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 3421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909582 2.9179 8.0 0.0010070801 345.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3421 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00000853386 35484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90957 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35484 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90957 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35496 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90957 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35482 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90957 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35486 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90957 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35480 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90957 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35494 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006582507 3488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909486 0.0 18.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3488 1 Pro-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582507 CCMSLIB00000853386 23412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909483 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23412 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 23414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909483 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23414 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 23423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909483 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23423 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 23427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909483 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23427 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 23420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909483 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23420 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 23418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909483 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23418 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 65988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909473 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65988 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 65971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909473 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65971 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 65967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909473 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65967 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 65990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909473 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65990 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 65959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909473 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65959 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 65962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909473 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65962 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00005464771 79256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909462 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79256 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464771 CCMSLIB00013576357 66840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909452 1.69775 7.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66840 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00010109926 40247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909435 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40247 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010122665 61407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909434 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61407 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006581917 42366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909399 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42366 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00005721799 63257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63257 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63262 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63268 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63260 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63242 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62453 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62463 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63239 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62459 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62460 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63256 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62461 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63255 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63270 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63235 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62444 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62466 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63254 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63253 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62467 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62468 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63234 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62464 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63236 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63237 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63238 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63240 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62465 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62462 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63264 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62446 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63290 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63258 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63272 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63298 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63266 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62447 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62448 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63276 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63274 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62450 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63296 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62451 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63294 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63292 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62449 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63252 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63286 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62445 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63278 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63288 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63282 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63284 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 62452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_62452 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63251 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63280 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63250 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63249 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63243 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00005721799 63241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909396 6.63208 7.0 0.003967285 598.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63241 1 NCGC00016415-07!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol [IIN-based on: CCMSLIB00000848337] LC-ESI qTof Commercial Pieter Dorrestein lfnothias/robinschmid [2M+NH4]+ 598.196 290.081 1 O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 598.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721799 CCMSLIB00006581980 23555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909382 3.72505 18.0 0.001953125 524.324 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23555 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581980 CCMSLIB00000853386 48134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909365 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48134 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909365 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48127 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909365 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48129 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909365 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48132 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909365 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48149 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909365 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48145 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909362 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54424 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909362 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54429 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909362 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54411 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909362 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54408 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909362 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54402 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909362 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54405 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 34574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909355 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34574 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 34422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909355 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34422 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 34349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909355 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34349 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 34516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909355 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34516 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 34357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909355 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34357 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010109926 56705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909313 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56705 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005464463 66124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909306 0.0 10.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66124 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00005464463 66144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909306 0.0 10.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66144 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00006582507 3489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909257 0.0 19.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3489 1 Pro-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582507 CCMSLIB00003138265 24682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909253 0.0 10.0 0.0 227.164 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24682 1 Spectral Match to 1,11-Undecanedicarboxylic acid from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H-H2O 227.164 0.0 1 505522 3 Positive GNPS-NIST14-MATCHES 227.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138265 CCMSLIB00016211983 61312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909252 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61312 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00016340564 69552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909247 2.76455 9.0 0.0010070801 364.285 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69552 1 Candidate GABA-C18:3 (delta mass:260.2139) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 364.284 364.284 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCC(=O)O InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21(24)25/h12-17H,2-11,18-19H2,1H3,(H,22,23)(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 364.284 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H35NO3 FIACMSSFOHQMRJ-UHFFFAOYSA-N FIACMSSFOHQMRJ Fatty Acids and Conjugates|Fatty amides N-acyl amines|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340564 CCMSLIB00016340564 68724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909247 2.76455 9.0 0.0010070801 364.285 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68724 1 Candidate GABA-C18:3 (delta mass:260.2139) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 364.284 364.284 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCC(=O)O InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21(24)25/h12-17H,2-11,18-19H2,1H3,(H,22,23)(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 364.284 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H35NO3 FIACMSSFOHQMRJ-UHFFFAOYSA-N FIACMSSFOHQMRJ Fatty Acids and Conjugates|Fatty amides N-acyl amines|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340564 CCMSLIB00016340564 86293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909247 2.76455 9.0 0.0010070801 364.285 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86293 1 Candidate GABA-C18:3 (delta mass:260.2139) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 364.284 364.284 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCC(=O)O InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21(24)25/h12-17H,2-11,18-19H2,1H3,(H,22,23)(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 364.284 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H35NO3 FIACMSSFOHQMRJ-UHFFFAOYSA-N FIACMSSFOHQMRJ Fatty Acids and Conjugates|Fatty amides N-acyl amines|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340564 CCMSLIB00016340564 86267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909247 2.76455 9.0 0.0010070801 364.285 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86267 1 Candidate GABA-C18:3 (delta mass:260.2139) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 364.284 364.284 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCC(=O)O InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21(24)25/h12-17H,2-11,18-19H2,1H3,(H,22,23)(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 364.284 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H35NO3 FIACMSSFOHQMRJ-UHFFFAOYSA-N FIACMSSFOHQMRJ Fatty Acids and Conjugates|Fatty amides N-acyl amines|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340564 CCMSLIB00016340564 69512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909247 2.76455 9.0 0.0010070801 364.285 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69512 1 Candidate GABA-C18:3 (delta mass:260.2139) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 364.284 364.284 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCC(=O)O InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21(24)25/h12-17H,2-11,18-19H2,1H3,(H,22,23)(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 364.284 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H35NO3 FIACMSSFOHQMRJ-UHFFFAOYSA-N FIACMSSFOHQMRJ Fatty Acids and Conjugates|Fatty amides N-acyl amines|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340564 CCMSLIB00016340564 85769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909247 2.76455 9.0 0.0010070801 364.285 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85769 1 Candidate GABA-C18:3 (delta mass:260.2139) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 364.284 364.284 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCC(=O)O InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21(24)25/h12-17H,2-11,18-19H2,1H3,(H,22,23)(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 364.284 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C21H35NO3 FIACMSSFOHQMRJ-UHFFFAOYSA-N FIACMSSFOHQMRJ Fatty Acids and Conjugates|Fatty amides N-acyl amines|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340564 CCMSLIB00006679911 48887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.909227 0.0 7.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48887 1 N-ACETYLTRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037167 M+H 247.108 0.0 1 C/C(=N/[C@H](CC1=CNC2=C1C=CC=C2)C(=O)O)/O """InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1""" 3 positive MONA 247.108 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H14N2O3 DZTHIGRZJZPRDV-GFCCVEGCSA-N DZTHIGRZJZPRDV Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679911 CCMSLIB00006679911 81818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909227 0.0 7.0 0.0 247.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81818 1 N-ACETYLTRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037167 M+H 247.108 0.0 1 C/C(=N/[C@H](CC1=CNC2=C1C=CC=C2)C(=O)O)/O """InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1""" 3 positive MONA 247.108 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H14N2O3 DZTHIGRZJZPRDV-GFCCVEGCSA-N DZTHIGRZJZPRDV Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679911 CCMSLIB00013576378 26356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909226 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26356 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00016339765 66979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909224 0.0 9.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66979 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339765 CCMSLIB00016339765 3000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909224 0.0 9.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3000 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339765 CCMSLIB00012366227 5433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.909222 2.67742 15.0 0.0010070801 376.137 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5433 1 STK717274 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 376.138 375.13 1 CSCC[C@H](NC(=O)C(C)c1cc(F)c(-c2ccccc2)cc1)C(=O)O InChI=1S/C20H22FNO3S/c1-13(19(23)22-18(20(24)25)10-11-26-2)15-8-9-16(17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 GTVDYUJJBBUOKB-UWBLVGDVSA-N 1 Positive MSNLIB-POSITIVE 376.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H22FNO3S GTVDYUJJBBUOKB-UWBLVGDVSA-N GTVDYUJJBBUOKB Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012366227 CCMSLIB00000853386 63502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909217 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63502 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 63486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909217 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63486 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 63488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909217 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63488 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 63506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909217 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63506 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 63494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909217 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63494 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 63492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909217 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63492 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00011432525 33151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909194 3.68655 11.0 0.0020141602 546.356 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33151 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432525 CCMSLIB00006582289 64194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909135 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64194 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 39185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.909135 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39185 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 39187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.909135 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39187 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 20842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909135 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20842 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 39063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.909135 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39063 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00000853386 78806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909125 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78806 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00016338934 49295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909125 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49295 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00000853386 78820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909125 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78820 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 78799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909125 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78799 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00016338934 58430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909125 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58430 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 49206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909125 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49206 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 49292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909125 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49292 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00000853386 78797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909125 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78797 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00016338934 58170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909125 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58170 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 49166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909125 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49166 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 58244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909125 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58244 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 58426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909125 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58426 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00000853386 78818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909125 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78818 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 78804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909125 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78804 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006582223 29157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909112 0.0 15.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29157 1 Pro-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582223 CCMSLIB00006582223 55265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909112 0.0 15.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55265 1 Pro-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582223 CCMSLIB00000853386 21510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909074 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21510 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909074 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21516 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909074 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21448 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909074 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21460 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909074 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21456 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.909074 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21445 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00005464771 23831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909046 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23831 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464771 CCMSLIB00003139338 12472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909044 3.85721 9.0 0.0010070801 261.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12472 1 Spectral Match to PyroGlu-Met from NIST14 ESI Q-TOF Isolated Data from Pieter C. Dorrestein Data deposited by daniel M+H 261.09 0.0 1 3 Positive GNPS-NIST14-MATCHES 261.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139338 CCMSLIB00003139338 12419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909044 3.85721 9.0 0.0010070801 261.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12419 1 Spectral Match to PyroGlu-Met from NIST14 ESI Q-TOF Isolated Data from Pieter C. Dorrestein Data deposited by daniel M+H 261.09 0.0 1 3 Positive GNPS-NIST14-MATCHES 261.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139338 CCMSLIB00010115318 41361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.909027 0.0 12.0 0.0 325.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41361 1 Conquinine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 325.191 0.0 1 C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 """InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1""" 3 Positive BERKELEY-LAB 325.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O2 LOUPRKONTZGTKE-UHFFFAOYSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010115318 CCMSLIB00006584920 17028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.909025 0.0 12.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17028 1 Ala-UDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584920 CCMSLIB00006118586 56559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.909024 2.16859 14.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56559 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118586 CCMSLIB00012345748 44301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.908999 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44301 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 44246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.908999 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44246 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 44237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.908999 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44237 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 44244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.908999 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44244 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 44303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.908999 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44303 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 44239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.908999 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44239 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00010109926 66842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.908982 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66842 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005467949 26021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908958 1.81735 15.0 0.0009765625 537.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26021 1 Glutamine conjugated cholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 537.354 0.0 1 Glutamine conjugated cholic acid C[CH](CCC(N[CH](CCC(N)=O)C(O)=O)=O)[CH]1CC[C]2([H])[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38) 3 Positive GNPS-LIBRARY 537.354 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C29H48N2O7 CNGHUSPOYWEVTQ-UHFFFAOYSA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467949 CCMSLIB00003137753 32973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.908929 4.01339 9.0 0.0009918213 247.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32973 1 Spectral Match to Asp-Leu from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 247.128 0.0 1 3 Positive GNPS-NIST14-MATCHES 247.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137753 CCMSLIB00003137753 33302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.908929 4.01339 9.0 0.0009918213 247.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33302 1 Spectral Match to Asp-Leu from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 247.128 0.0 1 3 Positive GNPS-NIST14-MATCHES 247.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137753 CCMSLIB00003137753 39721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908929 4.01339 9.0 0.0009918213 247.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39721 1 Spectral Match to Asp-Leu from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 247.128 0.0 1 3 Positive GNPS-NIST14-MATCHES 247.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137753 CCMSLIB00003137753 39548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908929 4.01339 9.0 0.0009918213 247.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39548 1 Spectral Match to Asp-Leu from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 247.128 0.0 1 3 Positive GNPS-NIST14-MATCHES 247.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137753 CCMSLIB00003137753 33048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.908929 4.01339 9.0 0.0009918213 247.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33048 1 Spectral Match to Asp-Leu from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 247.128 0.0 1 3 Positive GNPS-NIST14-MATCHES 247.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137753 CCMSLIB00003137753 33307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.908929 4.01339 9.0 0.0009918213 247.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33307 1 Spectral Match to Asp-Leu from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 247.128 0.0 1 3 Positive GNPS-NIST14-MATCHES 247.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137753 CCMSLIB00003137753 39352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908929 4.01339 9.0 0.0009918213 247.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39352 1 Spectral Match to Asp-Leu from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 247.128 0.0 1 3 Positive GNPS-NIST14-MATCHES 247.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137753 CCMSLIB00003137753 33577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.908929 4.01339 9.0 0.0009918213 247.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33577 1 Spectral Match to Asp-Leu from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 247.128 0.0 1 3 Positive GNPS-NIST14-MATCHES 247.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137753 CCMSLIB00000853386 58498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908926 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58498 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 58500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908926 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58500 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 58531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908926 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58531 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 58529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908926 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58529 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 58505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908926 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58505 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 58509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908926 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58509 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 8233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908907 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8233 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00003137028 13238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908895 0.0 8.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13238 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00010109926 43898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908882 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43898 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00000853386 43282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908828 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43282 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 43301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908828 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43301 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 43284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908828 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43284 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 43299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908828 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43299 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00005766958 83116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908824 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83116 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006124017 72408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908818 0.0 7.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72408 1 (.+/-.)-trans-Nerolidol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H26O FQTLCLSUCSAZDY-SDNWHVSQSA-N FQTLCLSUCSAZDY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids|Monoterpenoids Acyclic monoterpenoids|Farnesane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124017 CCMSLIB00000853386 24008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908817 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24008 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 24012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908817 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24012 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 23989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908817 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23989 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 23991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908817 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23991 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 23994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908817 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23994 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 23996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908817 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23996 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000479747 54134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908798 49.44086 6.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54134 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00011432511 16368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908784 3.90202 14.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16368 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 508.363 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432511 CCMSLIB00005463721 81135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908764 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81135 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00000853386 13434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908757 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13434 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 13440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908757 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13440 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 13454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908757 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13454 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 13456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908757 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13456 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 13432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908757 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13432 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 13438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908757 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13438 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00013576378 30503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90875 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30503 1 Syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 183.065 182.058 1 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 183.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576378 CCMSLIB00006582280 29024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908747 0.0 15.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29024 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 55288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908747 0.0 15.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55288 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 55232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908747 0.0 15.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55232 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 55251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908747 0.0 15.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55251 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 55229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908747 0.0 15.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55229 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 29020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908747 0.0 15.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29020 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 29086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908747 0.0 15.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29086 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 29234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908747 0.0 15.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29234 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00010109926 64911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908709 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64911 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005764745 77077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908702 0.0 7.0 0.0 250.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77077 1 Massbank:LU040703 2,4,6-Tris(allyloxy)-1,3,5-triazine|Triallyl cyanurate|2,4,6-tris(prop-2-enoxy)-1,3,5-triazine ESI Hybrid FT Isolated Massbank Massbank M+H 250.119 0.0 1 101-37-1 C=CCOC1=NC(OCC=C)=NC(OCC=C)=N1 1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2 3 Positive MASSBANK 250.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H15N3O3 BJELTSYBAHKXRW-UHFFFAOYSA-N BJELTSYBAHKXRW mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764745 CCMSLIB00013576351 31876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90868 1.05397 12.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31876 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00010109926 35147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908675 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35147 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010109926 23660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908641 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23660 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00000853386 61522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908609 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61522 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 61493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908609 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61493 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 61507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908609 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61507 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 61496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908609 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61496 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 61526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908609 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61526 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 61505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908609 2.32992 8.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61505 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006388884 49666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908607 0.0 10.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49666 1 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one hydrate ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006388884 CCMSLIB00016339580 40148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908606 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40148 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 40274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908606 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40274 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 40248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908606 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40248 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 40120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908606 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40120 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 40119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908606 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40119 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 40217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908606 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40217 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 34243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908606 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34243 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 34354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908606 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34354 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 40151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908606 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40151 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 34036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908606 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34036 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 34040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908606 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34040 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 34101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908606 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34101 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 34306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908606 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34306 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 34104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908606 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34104 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00013576316 17162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908604 2.19348 7.0 0.0010070801 459.126 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_17162 1 Phloridzin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 459.125 436.137 1 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.125 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N IOUVKUPGCMBWBT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576316 CCMSLIB00016211983 4644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908594 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4644 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00005464704 79323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908594 0.0 16.0 0.0 361.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79323 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00010144161 36297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908593 4.09644 6.0 0.0009918213 242.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36297 1 mefenamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 242.118 241.11 1 Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 """InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)""" HYYBABOKPJLUIN-UHFFFAOYSA-N 3 Positive MCE-DRUG 242.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010144161 CCMSLIB00010144161 22056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908593 4.09644 6.0 0.0009918213 242.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22056 1 mefenamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 242.118 241.11 1 Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 """InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)""" HYYBABOKPJLUIN-UHFFFAOYSA-N 3 Positive MCE-DRUG 242.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010144161 CCMSLIB00010144161 31869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90854 4.09644 6.0 0.0009918213 242.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31869 1 mefenamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 242.118 241.11 1 Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 """InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)""" HYYBABOKPJLUIN-UHFFFAOYSA-N 3 Positive MCE-DRUG 242.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010144161 CCMSLIB00006582686 35218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908535 3.68655 8.0 0.0020141602 546.356 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35218 1 His-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-24(35)33-23(28(38)39)12-17-14-31-15-32-17)19-5-6-20-25-21(9-11-29(19,20)2)30(3)10-8-18(34)13-22(30)26(36)27(25)37/h14-16,18-23,25-27,34,36-37H,4-13H2,1-3H3,(H,31,32)(H,33,35)(H,38,39)/t16-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 AUVLSPFJDNTZKO-GJPUTUCKSA-N AUVLSPFJDNTZKO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582686 CCMSLIB00011432526 65086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90853 1.84835 11.0 0.0009765625 528.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65086 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00006680124 5969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908524 2.36226 17.0 0.0010070801 426.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5969 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00000853386 7250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908522 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7250 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 7246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908522 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7246 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 7205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908522 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7205 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 7211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908522 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7211 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 7203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908522 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7203 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 7213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908522 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7213 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 51319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908515 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51319 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 51380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908515 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51380 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 51307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908515 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51307 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 51309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908515 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51309 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 51375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908515 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51375 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 51316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908515 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51316 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006581909 10223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90848 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10223 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00003137232 77565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.908466 5.44717 6.0 0.0009918213 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77565 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1 60184 3 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00003135837 71869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908407 9.74138 7.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71869 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00005435822 26857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908406 2.8683 17.0 0.0020141602 702.213 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26857 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 26863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908406 2.8683 17.0 0.0020141602 702.213 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26863 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00000853386 16533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908378 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16533 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908378 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16515 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908378 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16518 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908378 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16524 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908378 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16526 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908378 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16535 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00013576248 83598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.908346 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83598 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 83596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.908346 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83596 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00006582252 86562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90833 0.0 19.0 0.0 524.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86562 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582252 CCMSLIB00011432748 6825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90833 3.91769 14.0 0.0019836426 506.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6825 1 Met-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432748 CCMSLIB00006582252 86559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90833 0.0 19.0 0.0 524.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86559 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582252 CCMSLIB00006582252 86556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90833 0.0 19.0 0.0 524.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86556 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582252 CCMSLIB00000853386 37698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908326 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37698 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 37685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908326 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37685 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 37676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908326 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37676 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 37679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908326 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37679 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 37682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908326 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37682 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 37705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.908326 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37705 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00005464707 56412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908319 0.0 15.0 0.0 343.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56412 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 343.263 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 343.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464707 CCMSLIB00005766958 41821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908303 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41821 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00003139049 1333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908244 0.0 14.0 0.0 538.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1333 1 Spectral Match to Taurocholic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 538.281 0.0 1 81243 3 Positive GNPS-NIST14-MATCHES 538.281 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139049 CCMSLIB00003139049 72291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908244 0.0 14.0 0.0 538.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72291 1 Spectral Match to Taurocholic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 538.281 0.0 1 81243 3 Positive GNPS-NIST14-MATCHES 538.281 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139049 CCMSLIB00003137500 71864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908235 0.0 14.0 0.0 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71864 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.352 386.355 1 57885 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 3 Positive GNPS-NIST14-MATCHES 369.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137500 CCMSLIB00010122751 63387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908223 2.18382 23.0 0.0010070801 461.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63387 1 Oxytetracycline hydrochloride///oxytetracycline///Oxytetracycline CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 461.155 0.0 1 CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 """InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1""" 3 Positive BERKELEY-LAB 461.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H24N2O9 IWVCMVBTMGNXQD-UHFFFAOYSA-N IWVCMVBTMGNXQD Polycyclic aromatic polyketides Tetracyclines Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122751 CCMSLIB00011432610 35803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908194 1.87298 16.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35803 1 Lys-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432610 CCMSLIB00000853386 611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908188 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_611 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908188 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_600 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908188 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_624 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908188 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_620 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908188 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_602 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908188 0.0 8.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_609 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00003139133 688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908184 0.0 14.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_688 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 68282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908184 0.0 14.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68282 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 68280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908184 0.0 14.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68280 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908184 0.0 14.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_667 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00010010817 66451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90816 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66451 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 87671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90816 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87671 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010103136 36188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90812 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36188 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00006582606 84326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908104 1.98891 21.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84326 1 Pro-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-23(32)30-14-4-5-22(30)27(35)36)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,4-15H2,1-3H3,(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 TVPOLIFUNGGLJS-RWSIVPRUSA-N TVPOLIFUNGGLJS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582606 CCMSLIB00010114531 35954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.908079 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35954 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005464535 50234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908057 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50234 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00000853386 53848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908033 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53848 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 53828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908033 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53828 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 53826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908033 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53826 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 53850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.908033 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53850 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006581983 12371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.908006 3.63471 15.0 0.001953125 537.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12371 1 Gln-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 CNGHUSPOYWEVTQ-OWWNDVJESA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581983 CCMSLIB00016340981 66436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907994 0.0 6.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66436 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 26385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907994 0.0 6.0 0.0 398.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26385 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00005465621 16141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907988 2.46052 16.0 0.0010070801 409.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16141 1 """(4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 409.295 408.288 1 [H][C@@]12[C@@H](O)[C@@H](O)[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 409.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-CRKPLTDNSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465621 CCMSLIB00016339695 61423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907987 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61423 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 61180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907987 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61180 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 13053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907987 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13053 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00016339695 13393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907987 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13393 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339695 CCMSLIB00000853386 57599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907982 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57599 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 57652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907982 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57652 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 57601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907982 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57601 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 57612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907982 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57612 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 57609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907982 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57609 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 57657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907982 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57657 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00011434811 42327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907935 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42327 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 23495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907935 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23495 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 23154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907935 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23154 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 23119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907935 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23119 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 42495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907935 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42495 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 42349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907935 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42349 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00006582015 48714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907923 1.98103 21.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48714 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00000567923 64227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907913 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64227 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00000853386 30951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907901 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30951 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 30971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907901 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30971 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 30969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907901 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30969 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 30955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907901 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30955 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 30941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907901 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30941 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 30938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907901 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30938 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 51406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907898 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51406 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 51366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907898 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51366 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 51402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907898 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51402 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 51367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907898 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51367 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 51376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907898 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51376 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 51378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907898 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51378 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006682086 1607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.907898 0.0 7.0 0.0 250.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_1607 1 MELATONIN ESI qTof isolated MoNA MoNA:MoNA036228 M+NH4 250.155 0.0 1 C/C(=N/CCC1=CNC2=C1C=C(C=C2)OC)/O """InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)""" 3 positive MONA 250.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N DRLFMBDRBRZALE Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006682086 CCMSLIB00016211983 64411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907882 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64411 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00010011512 34920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907877 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34920 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 40461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907877 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40461 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00006582116 21910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907852 4.19327 19.0 0.0020141602 480.334 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21910 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00000853386 9095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907847 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9095 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 9064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907847 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9064 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 9060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907847 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9060 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 9049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907847 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9049 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 9091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907847 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9091 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 9051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907847 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9051 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00005435563 80552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907845 2.03332 16.0 0.0009765625 480.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80552 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 480.279 515.292 1 ?81-24-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 1 Positive BILELIB19 480.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435563 CCMSLIB00000853386 68807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907821 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68807 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 68795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907821 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68795 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 68793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907821 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68793 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 68799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907821 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68799 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 68797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907821 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68797 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 68813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907821 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68813 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00016339575 19312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907819 0.0 6.0 0.0 246.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19312 1 Candidate Glutamic acid-C6:0 (delta mass:98.0735) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 246.134 246.134 0 CCCCCC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C11H19NO5/c1-2-3-4-5-9(13)12-8(11(16)17)6-7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 246.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H19NO5 URFOBMAEWASLQK-UHFFFAOYSA-N URFOBMAEWASLQK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339575 CCMSLIB00006581995 67867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907789 0.0 18.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67867 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581983 78657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907768 3.63471 21.0 0.001953125 537.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78657 1 Gln-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 CNGHUSPOYWEVTQ-OWWNDVJESA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581983 CCMSLIB00011432465 17423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907755 0.0 22.0 0.0 521.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17423 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00006582245 55105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907754 0.0 16.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55105 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00006582245 55107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907754 0.0 16.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55107 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00006582245 55109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907754 0.0 16.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55109 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00013576390 56527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907736 2.41882 10.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56527 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576390 CCMSLIB00005766958 74656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907715 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74656 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 33834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907648 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33834 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005464535 38589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90762 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38589 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00000853386 52718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907614 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52718 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 52784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907614 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52784 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 52789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907614 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52789 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 52728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907614 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52728 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 52721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907614 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52721 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 52733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907614 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52733 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006584724 66269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907598 0.0 13.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66269 1 Ala-HDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584724 CCMSLIB00000853386 55037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907579 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55037 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 55043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907579 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55043 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 55023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907579 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55023 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 55013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907579 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55013 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 55016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907579 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55016 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 55021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907579 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55021 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006582100 27870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907578 2.14107 17.0 0.0010070801 470.362 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27870 1 Ile/Leu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 470.363 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27?,29+,30-/m1/s1 2 Positive BILELIB19 470.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582100 CCMSLIB00000853386 86952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907572 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86952 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 43845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907555 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43845 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 43904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907555 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43904 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 43846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907555 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43846 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 43857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907555 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43857 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 43908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907555 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43908 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 43855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907555 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43855 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00003134707 32074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907525 19.66804 6.0 0.0029907227 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32074 1 Spectral Match to Guanine from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 152.06 151.049 1 73405 C1=NC2=C(N1)C(=O)NC(=N2)N InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) 3 Positive GNPS-NIST14-MATCHES 152.06 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134707 CCMSLIB00010109926 36334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907513 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36334 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013640804 27491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27491 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 27370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27370 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 27328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27328 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 27446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27446 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 27349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27349 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 38118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38118 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 27474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27474 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 37927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37927 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 38072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38072 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 37998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37998 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 38011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38011 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 38055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38055 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 38088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38088 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 38108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38108 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 27538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27538 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 27238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27238 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 37987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37987 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 27521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907494 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27521 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00011434763 82546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907491 0.0 10.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82546 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00011434763 48525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907491 0.0 10.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48525 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00010109926 66033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907477 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66033 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00000853386 86534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907455 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86534 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 86538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907455 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86538 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 86549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907455 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86549 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 86532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907455 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86532 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 86545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907455 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86545 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00016211949 34393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907455 0.0 10.0 0.0 336.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34393 1 cyclopropanecarboxylic-acid_2,5-dimethoxybenzoic-acid_4-aminobutanoic acid [CCS=185.69186401367188] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 336.145 335.137 1 COc1ccc(OC)c(C(=O)N(CCCC(=O)O)C(=O)C2CC2)c1 InChI=1S/C17H21NO6/c1-23-12-7-8-14(24-2)13(10-12)17(22)18(9-3-4-15(19)20)16(21)11-5-6-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,20) 1 Positive GNPS-ION-MOBILITY-LIBRARY 336.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO6 FBQXXXZLLBYSCV-UHFFFAOYSA-N FBQXXXZLLBYSCV mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211949 CCMSLIB00016211949 34609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907455 0.0 10.0 0.0 336.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34609 1 cyclopropanecarboxylic-acid_2,5-dimethoxybenzoic-acid_4-aminobutanoic acid [CCS=185.69186401367188] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 336.145 335.137 1 COc1ccc(OC)c(C(=O)N(CCCC(=O)O)C(=O)C2CC2)c1 InChI=1S/C17H21NO6/c1-23-12-7-8-14(24-2)13(10-12)17(22)18(9-3-4-15(19)20)16(21)11-5-6-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,20) 1 Positive GNPS-ION-MOBILITY-LIBRARY 336.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO6 FBQXXXZLLBYSCV-UHFFFAOYSA-N FBQXXXZLLBYSCV mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211949 CCMSLIB00016211949 34582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907455 0.0 10.0 0.0 336.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34582 1 cyclopropanecarboxylic-acid_2,5-dimethoxybenzoic-acid_4-aminobutanoic acid [CCS=185.69186401367188] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 336.145 335.137 1 COc1ccc(OC)c(C(=O)N(CCCC(=O)O)C(=O)C2CC2)c1 InChI=1S/C17H21NO6/c1-23-12-7-8-14(24-2)13(10-12)17(22)18(9-3-4-15(19)20)16(21)11-5-6-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,20) 1 Positive GNPS-ION-MOBILITY-LIBRARY 336.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO6 FBQXXXZLLBYSCV-UHFFFAOYSA-N FBQXXXZLLBYSCV mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211949 CCMSLIB00016211949 34440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907455 0.0 10.0 0.0 336.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34440 1 cyclopropanecarboxylic-acid_2,5-dimethoxybenzoic-acid_4-aminobutanoic acid [CCS=185.69186401367188] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 336.145 335.137 1 COc1ccc(OC)c(C(=O)N(CCCC(=O)O)C(=O)C2CC2)c1 InChI=1S/C17H21NO6/c1-23-12-7-8-14(24-2)13(10-12)17(22)18(9-3-4-15(19)20)16(21)11-5-6-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,20) 1 Positive GNPS-ION-MOBILITY-LIBRARY 336.145 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO6 FBQXXXZLLBYSCV-UHFFFAOYSA-N FBQXXXZLLBYSCV mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211949 CCMSLIB00000853386 86540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907455 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86540 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010124460 30940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907452 0.0 6.0 0.0 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30940 1 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 415.212 0.0 1 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" 3 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124460 CCMSLIB00010124460 30954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907452 0.0 6.0 0.0 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30954 1 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 415.212 0.0 1 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" 3 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124460 CCMSLIB00010124460 30950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907452 0.0 6.0 0.0 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30950 1 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 415.212 0.0 1 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" 3 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124460 CCMSLIB00010124460 30970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907452 0.0 6.0 0.0 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30970 1 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 415.212 0.0 1 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" 3 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124460 CCMSLIB00010124460 30968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907452 0.0 6.0 0.0 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30968 1 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 415.212 0.0 1 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" 3 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124460 CCMSLIB00010124460 30937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907452 0.0 6.0 0.0 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30937 1 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 415.212 0.0 1 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" 3 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124460 CCMSLIB00006581917 1103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90741 2.39777 15.0 0.0009765625 407.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1103 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00013576189 65114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907373 0.0 6.0 0.0 195.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65114 1 Ferulic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 195.065 194.058 1 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576189 CCMSLIB00011435135 74629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907359 0.0 6.0 0.0 269.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74629 1 Ornithine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 269.222 286.226 1 CCCCCCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-8-11-14(18)17-13(15(19)20)10-9-12-16/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 269.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H30N2O3 WALYGZUGCXBQJI-UHFFFAOYSA-N WALYGZUGCXBQJI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435135 CCMSLIB00000853386 79273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907342 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79273 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 79252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907342 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79252 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 79258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907342 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79258 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 79256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907342 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79256 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 79250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907342 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79250 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 79277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907342 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79277 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00016340254 20656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907309 0.0 10.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20656 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 20622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907309 0.0 10.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20622 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 63834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907309 0.0 10.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63834 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 20728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907309 0.0 10.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20728 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 63887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907309 0.0 10.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63887 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 64000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907309 0.0 10.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64000 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00010120209 3923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907285 0.0 18.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3923 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+NH4 426.321 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120209 CCMSLIB00010144161 62520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907278 4.09644 6.0 0.0009918213 242.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62520 1 mefenamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 242.118 241.11 1 Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 """InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)""" HYYBABOKPJLUIN-UHFFFAOYSA-N 3 Positive MCE-DRUG 242.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010144161 CCMSLIB00011434811 60586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907275 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60586 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 60636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907275 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60636 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 20631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907275 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20631 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 20658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907275 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20658 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 20893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907275 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20893 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 61148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907275 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61148 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00013576591 87808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907257 1.65164 13.0 0.0010375977 628.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87808 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013576357 37860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907254 1.69775 7.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37860 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00006581917 1104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907241 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1104 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00010109926 31917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907219 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31917 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013576229 38470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907206 1.69765 19.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38470 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00006582190 17017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907197 0.0 15.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17017 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00011434763 80139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907193 0.0 10.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80139 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00011434763 18592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907193 0.0 10.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18592 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00000221537 10255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907192 0.0 8.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10255 1 ReSpect:PT110060 D-Pantothenic acid hemicalcium salt|Vitamin B5|D-Pantothenic Acid|(R)-Pantothenate|(R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 220.118 0.0 1 79-83-4 CC(C)(CO)C(C(=O)NCCC(=O)O)O 1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1/f/h10,12H 3 Positive RESPECT 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221537 CCMSLIB00010010825 51011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907192 1.75814 6.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51011 1 Trp-C24:0 ESI qTof Crude Dorrestein Emily Gentry M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010825 CCMSLIB00010010825 79246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907192 1.75814 6.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79246 1 Trp-C24:0 ESI qTof Crude Dorrestein Emily Gentry M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010825 CCMSLIB00011434821 42619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907175 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42619 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907175 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42509 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907175 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42490 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907175 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42444 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907175 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42447 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907175 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42481 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907175 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42622 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907175 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42594 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907175 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42560 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907175 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42603 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907175 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42506 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907175 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42557 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00005465076 16808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907174 0.0 11.0 0.0 478.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16808 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 478.299 513.312 1 C[C@H](CCC(N(C)CCS(=O)(O)=O)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C27H47NO6S/c1-17(5-8-24(31)28(4)13-14-35(32,33)34)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(29)15-18(26)16-23(25)30/h17-23,25,29-30H,5-16H2,1-4H3,(H,32,33,34)/t17-,18+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1""" 1 Positive BILELIB19 478.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO6S CJLZGUJUXDRHJQ-WGWZZZELSA-N CJLZGUJUXDRHJQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465076 CCMSLIB00006582031 56069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907173 2.00077 12.0 0.0010070801 503.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56069 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 503.347 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 503.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582031 CCMSLIB00013641405 87841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907165 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87841 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 67052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907165 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67052 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 87883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907165 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87883 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 66979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907165 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66979 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00006581974 56013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907145 2.09663 17.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56013 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00006581974 56725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907145 2.09663 17.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56725 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00006581974 56825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907145 2.09663 17.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56825 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00006581974 56694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907145 2.09663 17.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56694 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00006581974 55960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907145 2.09663 17.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55960 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00006581974 56142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907145 2.09663 17.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56142 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00003138970 15474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90713 2.644 11.0 0.0009765625 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15474 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00000853386 77562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907118 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77562 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 26882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907118 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26882 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010109926 60191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907116 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60191 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00012319294 8556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907108 0.0 16.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8556 1 cholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 426.321 408.288 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 1 Positive MSNLIB-POSITIVE 426.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012319294 CCMSLIB00000853386 21686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90709 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21686 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90709 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21782 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90709 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21671 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90709 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21776 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90709 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21683 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90709 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21667 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006377894 62662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.907076 0.0 12.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62662 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377894 CCMSLIB00000853386 71214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90706 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71214 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90706 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71211 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90706 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71225 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90706 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71282 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90706 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71288 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90706 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71222 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00013576248 55296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907049 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55296 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 55293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907049 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55293 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00011435676 20653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.907041 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20653 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 63884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.907041 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63884 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00016339580 58591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907038 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58591 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 58496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907038 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58496 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907038 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52493 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907038 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52495 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 58082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907038 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58082 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907038 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52424 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 58079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907038 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58079 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 57933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907038 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_57933 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 58351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907038 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58351 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907038 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52684 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 57921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907038 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_57921 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907038 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52619 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907038 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52430 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.907038 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52728 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00010112504 87001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907032 0.0 6.0 0.0 171.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87001 1 10-Hydroxydecanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.138 0.0 1 O=C(O)CCCCCCCCCO """InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)""" 3 Positive BERKELEY-LAB 171.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H20O3 YJCJVMMDTBEITC-UHFFFAOYSA-N YJCJVMMDTBEITC Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112504 CCMSLIB00006582520 61533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.907013 0.0 18.0 0.0 556.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61533 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582425 80968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.906999 3.65955 23.0 0.0020141602 550.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80968 1 Citrulline-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 550.385 549.378 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O6/c1-17(6-9-26(36)33-24(27(37)38)5-4-14-32-28(31)39)20-7-8-21-19-16-25(35)23-15-18(34)10-12-30(23,3)22(19)11-13-29(20,21)2/h17-25,34-35H,4-16H2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,29-,30-/m1/s1 2 Positive BILELIB19 550.385 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O6 XVGGCTBKQGRTJH-YMHWRCFMSA-N XVGGCTBKQGRTJH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582425 CCMSLIB00000853386 15737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906966 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15737 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 15744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906966 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15744 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 15764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906966 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15764 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 15747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906966 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15747 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 15739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906966 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15739 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 15765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906966 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15765 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00013641423 2848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.906928 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2848 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 84461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.906928 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84461 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00006124495 31873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906925 1.59779 12.0 0.0009765625 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31873 1 Hesperidin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 611.197 0.0 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124495 CCMSLIB00013009887 37041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906924 0.0 6.0 0.0 242.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37041 1 mefenamic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 242.118 241.11 1 Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) HYYBABOKPJLUIN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 242.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013009887 CCMSLIB00000853386 46283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90692 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46283 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 46323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90692 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46323 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 46285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90692 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46285 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 46312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90692 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46312 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 46291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90692 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46291 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 46289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90692 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46289 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010109926 19239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90691 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19239 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00000853386 59222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906897 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59222 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 59130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906897 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59130 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 59136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906897 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59136 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 59134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906897 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59134 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 59129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906897 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59129 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 59216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906897 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59216 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010109926 29791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90688 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29791 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006582238 41757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.906874 5.55533 11.0 0.0029907227 538.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41757 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582238 CCMSLIB00005465714 21617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906865 0.0 14.0 0.0 359.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21617 1 """(R)-4-((3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 359.294 376.298 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 359.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-WFVDQZAMSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465714 CCMSLIB00006582135 17026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906853 2.25638 13.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17026 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00016340726 57263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.906829 10.45686 11.0 0.0039978027 382.31 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57263 1 Candidate 2-phenethylamine-C18:3 (delta mass:260.2174) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 382.314 382.314 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccccc1 InChI=1S/C26H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27-24-23-25-20-17-16-18-21-25/h12-22H,2-11,23-24H2,1H3,(H,27,28) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 382.314 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO LBOOEHWQKGIPIW-UHFFFAOYSA-N LBOOEHWQKGIPIW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340726 CCMSLIB00016340726 57243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.906829 10.45686 11.0 0.0039978027 382.31 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57243 1 Candidate 2-phenethylamine-C18:3 (delta mass:260.2174) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 382.314 382.314 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccccc1 InChI=1S/C26H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27-24-23-25-20-17-16-18-21-25/h12-22H,2-11,23-24H2,1H3,(H,27,28) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 382.314 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO LBOOEHWQKGIPIW-UHFFFAOYSA-N LBOOEHWQKGIPIW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340726 CCMSLIB00016340726 57168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.906829 10.45686 11.0 0.0039978027 382.31 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57168 1 Candidate 2-phenethylamine-C18:3 (delta mass:260.2174) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 382.314 382.314 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccccc1 InChI=1S/C26H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27-24-23-25-20-17-16-18-21-25/h12-22H,2-11,23-24H2,1H3,(H,27,28) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 382.314 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO LBOOEHWQKGIPIW-UHFFFAOYSA-N LBOOEHWQKGIPIW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340726 CCMSLIB00005731255 3604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906828 3.47226 12.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3604 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731255 CCMSLIB00010011512 4739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906814 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4739 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 67540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906814 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67540 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00006582033 79180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.906796 1.86958 14.0 0.0009765625 522.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79180 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006581917 27847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906737 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27847 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00005464934 5970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.906732 0.0 16.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5970 1 """(4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464934 CCMSLIB00012079087 57395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906726 2.02508 17.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57395 1 tyraminochenodeoxycholic acid (tyramine-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079087 CCMSLIB00012079087 49040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906726 2.02508 17.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49040 1 tyraminochenodeoxycholic acid (tyramine-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079087 CCMSLIB00005766958 46202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906725 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46202 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00012774854 36715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906724 3.93278 6.0 0.0010070801 256.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36715 1 AKOS026489423 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 256.073 255.066 1 Cc1c(C(=O)NC(C)CC(=O)O)ccc(Cl)c1 InChI=1S/C12H14ClNO3/c1-7-5-9(13)3-4-10(7)12(17)14-8(2)6-11(15)16/h3-5,8H,6H2,1-2H3,(H,14,17)(H,15,16) YAGWRLOGRUMRSX-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 256.073 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14ClNO3 YAGWRLOGRUMRSX-UHFFFAOYSA-N YAGWRLOGRUMRSX Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012774854 CCMSLIB00010109926 20182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9067 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20182 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00016266971 88150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90669 31.9062 6.0 0.009002686 282.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_88150 1 Piberaline [CCS=172.636] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.161 281.153 1 O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1 InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2 1 Positive GNPS-REFRAME-DRUG-CCS-LIBRARY 282.161 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H19N3O TZFUBYYADABEAV-UHFFFAOYSA-N TZFUBYYADABEAV Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016266971 CCMSLIB00012344136 64318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.906689 0.0 12.0 0.0 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64318 1 Rebaudioside A ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 984.465 966.431 1 C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 HELXLJCILKEWJH-NCGAPWICSA-N 1 Positive MSNLIB-POSITIVE 984.465 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012344136 CCMSLIB00011432496 18093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.906687 3.64089 27.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18093 1 N-acetyl-cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 536.442 518.408 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCNC(C)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H54N2O4/c1-20(8-11-28(37)33-17-7-5-6-16-32-21(2)34)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(35)18-22(30)19-27(29)36/h20,22-27,29,35-36H,5-19H2,1-4H3,(H,32,34)(H,33,37)/t20-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H54N2O4 DDPWULUXEIJJJT-GNMLMGFWSA-N DDPWULUXEIJJJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432496 CCMSLIB00000853386 3547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906686 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3547 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 3571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906686 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3571 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 3567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906686 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3567 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 3541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906686 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3541 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 3539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906686 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3539 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 3545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906686 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3545 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010109926 79199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906647 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79199 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00000479701 69852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906642 45.9578 6.0 0.0069885254 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69852 1 Guanine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 151.13 151.049 1 73-40-5 764 """InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)""" UYTPUPDQBNUYGX-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 151.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479701 CCMSLIB00000853386 56394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906601 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56394 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 56353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906601 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56353 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 56344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906601 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56344 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 56351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906601 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56351 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 56401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906601 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56401 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 56341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906601 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56341 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010012988 49855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906579 3.26396 11.0 0.0009765625 299.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49855 1 Putative Lys-C10:1 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 299.196 0.0 0 3 Positive GNPS-LIBRARY 299.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012988 CCMSLIB00010012988 49918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906579 3.26396 11.0 0.0009765625 299.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49918 1 Putative Lys-C10:1 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 299.196 0.0 0 3 Positive GNPS-LIBRARY 299.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012988 CCMSLIB00005766958 39275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.906576 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39275 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00003136549 10167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906519 0.0 7.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10167 1 Spectral Match to Dimethyl sebacate from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 231.159 230.152 1 106796 COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N ALOUNLDAKADEEB Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136549 CCMSLIB00006370320 23455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.906486 9.87005 10.0 0.0029907227 303.013 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23455 1 Ellagic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.01 302.006 1 O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23 InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H 1 Positive BMDMS-NP 303.01 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H6O8 AFSDNFLWKVMVRB-UHFFFAOYSA-N AFSDNFLWKVMVRB Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Phenolic acids (C6-C1) Gallotannins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006370320 CCMSLIB00000853386 21108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.906477 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21108 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.906477 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21099 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.906477 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21121 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.906477 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21102 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.906477 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21116 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.906477 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21105 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00013576346 41280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906461 3.22246 12.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41280 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00000853386 45456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906395 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45456 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00016340538 30530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90639 0.0 7.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30530 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 30509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90639 0.0 7.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30509 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 46326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90639 0.0 7.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46326 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 46287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90639 0.0 7.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46287 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00011434796 19322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906303 0.0 13.0 0.0 273.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19322 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 19370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906303 0.0 13.0 0.0 273.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19370 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 19360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906303 0.0 13.0 0.0 273.192 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19360 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00000853386 57466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906301 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57466 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 57464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906301 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57464 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 57483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906301 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57483 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 57462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906301 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57462 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006124013 40482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.906291 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40482 1 (.+/-.)-trans-Nerolidol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H26O FQTLCLSUCSAZDY-SDNWHVSQSA-N FQTLCLSUCSAZDY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids|Monoterpenoids Acyclic monoterpenoids|Farnesane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124013 CCMSLIB00010110864 53763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.906278 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53763 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00012366018 55738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906267 3.78404 6.0 0.0010070801 266.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55738 1 N-(3-methoxybenzoyl)leucine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 266.139 265.131 1 COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1 InChI=1S/C14H19NO4/c1-9(2)7-12(14(17)18)15-13(16)10-5-4-6-11(8-10)19-3/h4-6,8-9,12H,7H2,1-3H3,(H,15,16)(H,17,18) MUMMHDPLNMLLKB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 266.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO4 MUMMHDPLNMLLKB-UHFFFAOYSA-N MUMMHDPLNMLLKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012366018 CCMSLIB00012366018 55897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906267 3.78404 6.0 0.0010070801 266.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55897 1 N-(3-methoxybenzoyl)leucine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 266.139 265.131 1 COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1 InChI=1S/C14H19NO4/c1-9(2)7-12(14(17)18)15-13(16)10-5-4-6-11(8-10)19-3/h4-6,8-9,12H,7H2,1-3H3,(H,15,16)(H,17,18) MUMMHDPLNMLLKB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 266.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO4 MUMMHDPLNMLLKB-UHFFFAOYSA-N MUMMHDPLNMLLKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012366018 CCMSLIB00012366018 55864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906267 3.78404 6.0 0.0010070801 266.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55864 1 N-(3-methoxybenzoyl)leucine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 266.139 265.131 1 COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1 InChI=1S/C14H19NO4/c1-9(2)7-12(14(17)18)15-13(16)10-5-4-6-11(8-10)19-3/h4-6,8-9,12H,7H2,1-3H3,(H,15,16)(H,17,18) MUMMHDPLNMLLKB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 266.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO4 MUMMHDPLNMLLKB-UHFFFAOYSA-N MUMMHDPLNMLLKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012366018 CCMSLIB00012366018 55768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.906267 3.78404 6.0 0.0010070801 266.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55768 1 N-(3-methoxybenzoyl)leucine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 266.139 265.131 1 COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1 InChI=1S/C14H19NO4/c1-9(2)7-12(14(17)18)15-13(16)10-5-4-6-11(8-10)19-3/h4-6,8-9,12H,7H2,1-3H3,(H,15,16)(H,17,18) MUMMHDPLNMLLKB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 266.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO4 MUMMHDPLNMLLKB-UHFFFAOYSA-N MUMMHDPLNMLLKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012366018 CCMSLIB00006582270 79791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906245 1.81723 16.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79791 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582015 48715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.906242 1.98103 24.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48715 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00000479747 43817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906232 49.44086 6.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43817 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00005465381 58735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906209 0.0 18.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58735 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00016212315 22837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9062 3.7277 6.0 0.0010070801 270.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22837 1 3,4-diaminobenzoic acid_4-isopropylaniline [CCS=172.8445587158203] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 270.161 269.153 1 CC(C)c1ccc(NC(=O)c2ccc(N)c(N)c2)cc1 InChI=1S/C16H19N3O/c1-10(2)11-3-6-13(7-4-11)19-16(20)12-5-8-14(17)15(18)9-12/h3-10H,17-18H2,1-2H3,(H,19,20) 1 Positive GNPS-ION-MOBILITY-LIBRARY 270.161 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H19N3O WOFUSEZWBAOLMM-UHFFFAOYSA-N WOFUSEZWBAOLMM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212315 CCMSLIB00016212315 22848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.9062 3.7277 6.0 0.0010070801 270.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22848 1 3,4-diaminobenzoic acid_4-isopropylaniline [CCS=172.8445587158203] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 270.161 269.153 1 CC(C)c1ccc(NC(=O)c2ccc(N)c(N)c2)cc1 InChI=1S/C16H19N3O/c1-10(2)11-3-6-13(7-4-11)19-16(20)12-5-8-14(17)15(18)9-12/h3-10H,17-18H2,1-2H3,(H,19,20) 1 Positive GNPS-ION-MOBILITY-LIBRARY 270.161 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H19N3O WOFUSEZWBAOLMM-UHFFFAOYSA-N WOFUSEZWBAOLMM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212315 CCMSLIB00006582263 23508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90619 3.7389 16.0 0.001953125 522.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23508 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 23521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90619 3.7389 16.0 0.001953125 522.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23521 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582209 69332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.906184 1.81285 12.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69332 1 LDOPA-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C(O)=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,21-,22-,23+,24+,25?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 GBDRWAMVZYSZPP-ZZKXGLKPSA-N GBDRWAMVZYSZPP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582209 CCMSLIB00006582209 69345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.906184 1.81285 12.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69345 1 LDOPA-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C(O)=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,21-,22-,23+,24+,25?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 GBDRWAMVZYSZPP-ZZKXGLKPSA-N GBDRWAMVZYSZPP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582209 CCMSLIB00013576126 76448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906163 2.09288 8.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76448 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00003136426 79650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906152 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79650 1 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 263.237 0.0 1 2420566 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136426 CCMSLIB00006582444 87377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906134 1.92871 15.0 0.0009765625 506.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87377 1 Met-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582444 CCMSLIB00010109926 15802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90613 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15802 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00000853386 54165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90611 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54165 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90611 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54155 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90611 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54157 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90611 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54151 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90611 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54153 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90611 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54167 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00016340262 20885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.906108 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20885 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 81260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906108 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81260 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 20874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.906108 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20874 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 81366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906108 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81366 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 20689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.906108 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20689 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 81371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906108 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81371 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016339106 41530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906074 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41530 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 41716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906074 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41716 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 68028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906074 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68028 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 67930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906074 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67930 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 41351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906074 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41351 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 68000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906074 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68000 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 41477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906074 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41477 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 68123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.906074 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68123 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00010122199 33794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.906048 5.32976 8.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33794 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00006582507 3491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.906002 2.05379 19.0 0.0010070801 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3491 1 Pro-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582507 CCMSLIB00000853386 13742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_13742 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 13720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_13720 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 18266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18266 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 18892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18892 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 12100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_12100 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 18368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18368 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 17374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_17374 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 18062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18062 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 13628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_13628 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 18658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18658 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 18885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18885 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 13617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_13617 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 13079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_13079 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 12502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_12502 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 19435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19435 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 13803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_13803 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_16347 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_16252 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_16546 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 18067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18067 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 17720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_17720 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_16538 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 15555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_15555 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 18178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_18178 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_16606 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 12063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_12063 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 15465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_15465 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 16532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905954 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_16532 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00005464535 58996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905946 0.0 7.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58996 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006581989 64177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905934 1.86945 17.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64177 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581989 CCMSLIB00006581989 64192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905934 1.86945 17.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64192 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581989 CCMSLIB00006581989 20825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905934 1.86945 17.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20825 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581989 CCMSLIB00006581989 64180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905934 1.86945 17.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64180 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581989 CCMSLIB00006581989 20828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905934 1.86945 17.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20828 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581989 CCMSLIB00006581989 20840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905934 1.86945 17.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20840 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581989 CCMSLIB00011432475 35839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905931 3.75278 13.0 0.001953125 520.449 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35839 1 Spermidine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 520.447 519.44 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O3/c1-21(7-10-28(37)34-18-6-17-33-16-5-4-15-32)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(35)19-22(30)20-27(29)36/h21-27,29,33,35-36H,4-20,32H2,1-3H3,(H,34,37)/t21-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 520.447 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O3 BWVYUUZBZCHEKX-QRGURNCMSA-N BWVYUUZBZCHEKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432475 CCMSLIB00016339106 76176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905867 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76176 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 76180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905867 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76180 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 76129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905867 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76129 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 76340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905867 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76340 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 76043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905867 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76043 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 76223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905867 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76223 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00012971637 85209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905837 5.53725 6.0 0.0009918213 179.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85209 1 1-(4-Hydroxyphenyl)piperazine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 179.118 178.111 1 Oc1ccc(N2CCNCC2)cc1 InChI=1S/C10H14N2O/c13-10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11,13H,5-8H2 GPEOAEVZTOQXLG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 179.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2O GPEOAEVZTOQXLG-UHFFFAOYSA-N GPEOAEVZTOQXLG Organoheterocyclic compounds Diazinanes Piperazines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012971637 CCMSLIB00016339580 75857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905819 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75857 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905819 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75200 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905819 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75050 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905819 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75735 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905819 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75942 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905819 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75560 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905819 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75567 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905819 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75809 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905819 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75653 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905819 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75649 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905819 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75989 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905819 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75040 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905819 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75572 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 75206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905819 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75206 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00010010766 707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905815 0.0 6.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_707 1 tryptamine-C16:0 ESI qTof Crude Dorrestein Emily Gentry M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010766 CCMSLIB00016339701 32335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905803 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32335 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 31980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905803 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31980 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 19843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905803 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19843 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 19711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905803 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19711 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00006582385 63768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90577 1.87298 12.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63768 1 Lys-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-12-27(35)32-25(28(36)37)6-4-5-15-31)22-10-11-23-21-9-8-19-16-20(33)13-14-29(19,2)24(21)17-26(34)30(22,23)3/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20-,21+,22-,23+,24+,25?,26+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 NQGPNQJTMGFHLB-DTHHIQQKSA-N NQGPNQJTMGFHLB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582385 CCMSLIB00010111622 40315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905767 0.0 7.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40315 1 Bisabolol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111622 CCMSLIB00013641423 48118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905741 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48118 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00016339106 51993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905704 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51993 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 74040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905704 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74040 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 74368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905704 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74368 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 52078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905704 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52078 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 73796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905704 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73796 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 52134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905704 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52134 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 52327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905704 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52327 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 73954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905704 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73954 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00013576604 23636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905703 0.0 6.0 0.0 190.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23636 1 Indolepropionate (known structural isomers: 0; isobaric peaks in run: 5) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 190.086 189.079 1 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 190.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H11NO2 GOLXRNDWAUTYKT-UHFFFAOYSA-N GOLXRNDWAUTYKT Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576604 CCMSLIB00010109926 39826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905648 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39826 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006582395 12147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905565 0.0 18.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12147 1 Pro-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1CCCC1C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO5/c1-17(6-11-26(33)30-14-4-5-24(30)27(34)35)21-9-10-22-20-8-7-18-15-19(31)12-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 BHWXBRBFQBOUAF-AHCXIMKTSA-N BHWXBRBFQBOUAF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582395 CCMSLIB00010130405 54257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905558 1.59779 11.0 0.0009765625 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54257 1 hesperidin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 611.197 610.19 1 COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 """InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1""" QUQPHWDTPGMPEX-QJBIFVCTSA-N 3 Positive MCE-DRUG 611.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010130405 CCMSLIB00006582595 13169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905549 0.0 11.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13169 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582595 CCMSLIB00006582595 13164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905549 0.0 11.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13164 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582595 CCMSLIB00006582604 19306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905486 1.92736 12.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19306 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582604 CCMSLIB00016339521 79379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905481 0.0 6.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79379 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 51228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905481 0.0 6.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51228 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 79235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905481 0.0 6.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79235 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 50996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905481 0.0 6.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50996 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00013641458 53486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905457 0.0 6.0 0.0 441.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53486 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 86905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.905457 0.0 6.0 0.0 441.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86905 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 86873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.905457 0.0 6.0 0.0 441.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86873 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 53544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905457 0.0 6.0 0.0 441.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53544 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 53788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905457 0.0 6.0 0.0 441.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53788 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00012344136 32032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90545 0.0 11.0 0.0 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32032 1 Rebaudioside A ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 984.465 966.431 1 C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 HELXLJCILKEWJH-NCGAPWICSA-N 1 Positive MSNLIB-POSITIVE 984.465 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012344136 CCMSLIB00006122412 64246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905425 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64246 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 64329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905425 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64329 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 64272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905425 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64272 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 64441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905425 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64441 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 64207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905425 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64207 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 64397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905425 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64397 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 64530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905425 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64530 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 64572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905425 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64572 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 64501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905425 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64501 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00010010754 53804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905398 2.55406 6.0 0.0010070801 394.307 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53804 1 His-C16:0 ESI qTof Crude Dorrestein Emily Gentry M+H 394.306 393.299 1 CCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C22H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)25-19(22(27)28)18-20-23-16-17-24-20/h16-17,19H,2-15,18H2,1H3,(H,23,24)(H,25,26)(H,27,28) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 394.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H39N3O3 IMGVPIAPPFJFBV-UHFFFAOYSA-N IMGVPIAPPFJFBV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010754 CCMSLIB00005435503 12328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.905375 2.68347 14.0 0.0010070801 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12328 1 chenodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 474-25-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17+,18-,19-,20+,22-,23?,24?/m0/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435503 CCMSLIB00005465381 21996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905322 0.0 18.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21996 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00010144161 21172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905306 0.0 6.0 0.0 242.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21172 1 mefenamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 242.118 241.11 1 Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 """InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)""" HYYBABOKPJLUIN-UHFFFAOYSA-N 3 Positive MCE-DRUG 242.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010144161 CCMSLIB00006402264 66616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905305 0.0 11.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66616 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402264 CCMSLIB00016338605 73993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905282 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73993 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00016338605 73999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905282 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73999 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00016338605 52149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905282 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52149 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00016338605 52109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905282 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52109 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00016338605 52105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905282 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52105 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00016338605 74066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905282 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74066 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00016338605 52023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905282 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52023 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00016338605 73847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905282 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73847 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00000853386 227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905257 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_227 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905257 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_253 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905257 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_218 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905257 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_230 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905257 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_258 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905257 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_216 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006582560 84298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905234 2.02907 18.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84298 1 Ser-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-ZMEXJDIVSA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582560 CCMSLIB00003140225 32820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.905218 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32820 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 32232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.905218 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32232 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 32712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.905218 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32712 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 32065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.905218 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32065 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 32788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.905218 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32788 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 32259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.905218 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32259 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 32735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.905218 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32735 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 32665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.905218 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32665 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 32711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.905218 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32711 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 32068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.905218 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32068 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 32557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.905218 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32557 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 32142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.905218 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32142 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 32198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.905218 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_32198 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00006582325 3346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905215 3.74596 9.0 0.001953125 521.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3346 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582325 CCMSLIB00011432456 816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905209 0.0 22.0 0.0 465.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_816 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00006680124 2490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905205 2.29067 15.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2490 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006680124 2256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905205 2.29067 15.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2256 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006680124 84397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905205 2.29067 15.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84397 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006680124 84293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.905205 2.29067 15.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84293 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00010103137 43425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905196 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43425 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00005788126 42660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905143 0.0 15.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42660 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00016339521 39735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905093 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39735 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 7565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905093 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7565 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 7704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905093 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7704 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 39501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.905093 0.0 7.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39501 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00005465381 49321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905058 2.68348 18.0 0.0010070801 375.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49321 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00016338934 52366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905043 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52366 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 52188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905043 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52188 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 74436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905043 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74436 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 74428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905043 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74428 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 52361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905043 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52361 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 52117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905043 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52117 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 74128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905043 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74128 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 74012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.905043 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74012 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00011434821 1146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90504 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1146 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 1153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90504 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1153 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 1160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90504 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1160 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00006582190 38416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.905002 0.0 15.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38416 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00013576591 54001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904997 1.55448 14.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54001 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00000853386 54202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904986 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54202 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904986 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54210 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904986 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54207 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904986 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54199 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904986 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54220 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 54225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904986 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54225 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010109926 55304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904976 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55304 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00011434811 35967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904929 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35967 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 36458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904929 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36458 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 52623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904929 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52623 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 52655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904929 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52655 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 52910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904929 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52910 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 36015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904929 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36015 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00005464868 79010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904927 2.61621 15.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79010 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-NSYKHXCCSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464868 CCMSLIB00006123928 32929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904874 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32929 1 (�)-alpha-Bisabolol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123928 CCMSLIB00005766958 56402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904868 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56402 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00000578853 61847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904864 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61847 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013576604 11167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904859 0.0 6.0 0.0 190.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11167 1 Indolepropionate (known structural isomers: 0; isobaric peaks in run: 5) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 190.086 189.079 1 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 190.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H11NO2 GOLXRNDWAUTYKT-UHFFFAOYSA-N GOLXRNDWAUTYKT Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576604 CCMSLIB00010011276 12940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904857 2.23612 6.0 0.0010070801 450.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12940 1 His-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 450.369 449.362 1 CCCCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C26H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-23(26(31)32)22-24-27-20-21-28-24/h20-21,23H,2-19,22H2,1H3,(H,27,28)(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 450.369 UPDATE-SINGLE-ANNOTATED-SILVER Silver C26H47N3O3 RJKSWFIHCHALIC-UHFFFAOYSA-N RJKSWFIHCHALIC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011276 CCMSLIB00010011276 13368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904857 2.23612 6.0 0.0010070801 450.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13368 1 His-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 450.369 449.362 1 CCCCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C26H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-23(26(31)32)22-24-27-20-21-28-24/h20-21,23H,2-19,22H2,1H3,(H,27,28)(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 450.369 UPDATE-SINGLE-ANNOTATED-SILVER Silver C26H47N3O3 RJKSWFIHCHALIC-UHFFFAOYSA-N RJKSWFIHCHALIC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011276 CCMSLIB00010011276 61111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904857 2.23612 6.0 0.0010070801 450.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61111 1 His-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 450.369 449.362 1 CCCCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C26H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-23(26(31)32)22-24-27-20-21-28-24/h20-21,23H,2-19,22H2,1H3,(H,27,28)(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 450.369 UPDATE-SINGLE-ANNOTATED-SILVER Silver C26H47N3O3 RJKSWFIHCHALIC-UHFFFAOYSA-N RJKSWFIHCHALIC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011276 CCMSLIB00010011276 13305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904857 2.23612 6.0 0.0010070801 450.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13305 1 His-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 450.369 449.362 1 CCCCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C26H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-23(26(31)32)22-24-27-20-21-28-24/h20-21,23H,2-19,22H2,1H3,(H,27,28)(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 450.369 UPDATE-SINGLE-ANNOTATED-SILVER Silver C26H47N3O3 RJKSWFIHCHALIC-UHFFFAOYSA-N RJKSWFIHCHALIC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011276 CCMSLIB00010011276 13333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904857 2.23612 6.0 0.0010070801 450.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13333 1 His-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 450.369 449.362 1 CCCCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C26H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-23(26(31)32)22-24-27-20-21-28-24/h20-21,23H,2-19,22H2,1H3,(H,27,28)(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 450.369 UPDATE-SINGLE-ANNOTATED-SILVER Silver C26H47N3O3 RJKSWFIHCHALIC-UHFFFAOYSA-N RJKSWFIHCHALIC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011276 CCMSLIB00005464671 2869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904844 2.73333 12.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2869 1 """(4R)-4-((5S,7R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)CCCC2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-QLEQUTGBSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464671 CCMSLIB00000567923 40083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904828 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40083 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00000853386 46508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904823 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46508 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 46510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904823 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46510 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 46500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904823 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46500 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 46537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904823 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46537 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 46503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904823 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46503 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 46539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904823 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46539 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010011395 39661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904803 2.7128 11.0 0.0010070801 371.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39661 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00010011395 7659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904803 2.7128 11.0 0.0010070801 371.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7659 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00016341133 74441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904785 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74441 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 73773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904785 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73773 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 73881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904785 2.3789 11.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73881 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00011432636 83882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904772 1.70618 14.0 0.0009765625 572.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83882 1 Cit-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 572.367 549.378 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NC(NCCC[C@@H](C(O)=O)N)=O)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]([H])2C1 InChI=1S/C30H51N3O6/c1-17(6-11-26(36)33-28(39)32-14-4-5-24(31)27(37)38)21-9-10-22-20-8-7-18-15-19(34)12-13-29(18,2)23(20)16-25(35)30(21,22)3/h17-25,34-35H,4-16,31H2,1-3H3,(H,37,38)(H2,32,33,36,39)/t17-,18-,19-,20+,21-,22+,23+,24+,25+,29+,30-/m1/s1 1 Positive BILELIB19 572.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51N3O6 FDKCSJVDVCLEKY-HZPFSXGQSA-N FDKCSJVDVCLEKY Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432636 CCMSLIB00006581917 5724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904771 0.0 16.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5724 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00005766958 84073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904728 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84073 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010124687 14929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904717 2.42174 16.0 0.0009765625 403.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14929 1 dehydrocholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 403.248 0.0 1 CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C """InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 403.248 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H34O5 OHXPGWPVLFPUSM-UHFFFAOYSA-N OHXPGWPVLFPUSM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124687 CCMSLIB00011432751 35822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904706 1.92017 13.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35822 1 Phe-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432751 CCMSLIB00005465381 58736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904693 0.0 17.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58736 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00000853386 5036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904692 4.65984 7.0 0.0020141602 432.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5036 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 5034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904692 4.65984 7.0 0.0020141602 432.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5034 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 5089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904692 4.65984 7.0 0.0020141602 432.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5089 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 5085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904692 4.65984 7.0 0.0020141602 432.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5085 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 5026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904692 4.65984 7.0 0.0020141602 432.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5026 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 5024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904692 4.65984 7.0 0.0020141602 432.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5024 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00012079085 32421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904688 2.03719 18.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32421 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00010130405 64314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90458 0.0 13.0 0.0 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64314 1 hesperidin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 611.197 610.19 1 COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 """InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1""" QUQPHWDTPGMPEX-QJBIFVCTSA-N 3 Positive MCE-DRUG 611.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010130405 CCMSLIB00006582282 32346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904572 2.02907 18.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32346 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00006582418 30958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90455 0.0 13.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30958 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582418 CCMSLIB00011432475 6880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904527 1.87639 19.0 0.0009765625 520.448 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6880 1 Spermidine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 520.447 519.44 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O3/c1-21(7-10-28(37)34-18-6-17-33-16-5-4-15-32)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(35)19-22(30)20-27(29)36/h21-27,29,33,35-36H,4-20,32H2,1-3H3,(H,34,37)/t21-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 520.447 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O3 BWVYUUZBZCHEKX-QRGURNCMSA-N BWVYUUZBZCHEKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432475 CCMSLIB00013583465 85882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904505 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85882 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00005465381 55328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904499 2.68348 18.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55328 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00016341321 13503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904495 2.27146 8.0 0.0010070801 443.364 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13503 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00016341321 1312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904495 2.27146 8.0 0.0010070801 443.364 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1312 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00016341321 1294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904495 2.27146 8.0 0.0010070801 443.364 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1294 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00006581917 39007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904487 0.0 16.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39007 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00016339106 45464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904441 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45464 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 45361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904441 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45361 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 45253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904441 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45253 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 33773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904441 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33773 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 33394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904441 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33394 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 33525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904441 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33525 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 33587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904441 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33587 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 45326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.904441 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45326 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00000853386 45758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904411 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45758 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 45760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904411 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45760 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 45754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904411 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45754 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 45771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904411 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45771 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 45756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904411 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45756 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 45767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904411 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45767 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000579850 13305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904388 0.0 7.0 0.0 288.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13305 1 Lauryl diethanolamide LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 288.253 0.0 1 8123 CCCCCCCCCCCC(=O)N(CCO)CCO """InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3""" 1 Positive CASMI 288.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579850 CCMSLIB00005765229 29206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904371 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29206 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00016339106 19741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90435 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19741 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 19567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90435 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19567 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 78149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90435 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78149 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 78313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90435 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78313 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 78107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90435 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78107 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 78016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90435 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78016 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 19820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90435 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19820 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 20123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90435 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20123 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00013640869 3929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904325 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3929 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 3863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904325 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3863 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 3536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904325 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3536 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 4048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904325 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4048 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 3681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904325 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3681 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 3818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904325 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3818 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 3605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904325 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3605 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 3598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904325 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3598 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 3873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904325 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3873 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00005766958 82219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90431 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82219 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016339580 45606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904288 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45606 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904288 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45929 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 46081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904288 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46081 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904288 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45436 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 46197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904288 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46197 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904288 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45611 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904288 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45425 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 30101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904288 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30101 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 30183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904288 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30183 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 30340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904288 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30340 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 30187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904288 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30187 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 30456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904288 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30456 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 30404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904288 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30404 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 30107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904288 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30107 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00003139133 18563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904246 2.29067 14.0 0.0009765625 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18563 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00016211526 48837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904241 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48837 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00016211526 81725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904241 0.0 6.0 0.0 446.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81725 1 Tyramine_C21:0 [CCS=233.50767517089844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 446.4 445.393 1 CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32) 1 Positive GNPS-ION-MOBILITY-LIBRARY 446.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H51NO2 QLIOTTXWAMRJJW-UHFFFAOYSA-N QLIOTTXWAMRJJW Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211526 CCMSLIB00010111622 29789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904218 0.0 7.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29789 1 Bisabolol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111622 CCMSLIB00000853386 21560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904194 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21560 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904194 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21584 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904194 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21580 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904194 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21567 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904194 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21558 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.904194 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21565 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00013641423 72713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904186 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72713 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 10677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904186 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10677 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00005464807 28166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904134 2.485 17.0 0.0010070801 405.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28166 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 405.264 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 405.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464807 CCMSLIB00010010825 82477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904117 1.75814 6.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82477 1 Trp-C24:0 ESI qTof Crude Dorrestein Emily Gentry M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010825 CCMSLIB00010010825 48483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904117 1.75814 6.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48483 1 Trp-C24:0 ESI qTof Crude Dorrestein Emily Gentry M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010825 CCMSLIB00005766958 58594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904112 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58594 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006452087 59498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904108 102.07508 7.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59498 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00016339106 67281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904102 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67281 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 4494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904102 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4494 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 67409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904102 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67409 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 67549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904102 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67549 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 4427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904102 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4427 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 4265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904102 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4265 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 67369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904102 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67369 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 4756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904102 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4756 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00000840592 68361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90407 3.68679 7.0 0.0010070801 273.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68361 1 Nematophin LC-ESI qTof Other HW HW M+H 273.159 0.0 0 CCC(C)C(C(NCCC1=CNC2=C1C=CC=C2)=O)=O InChI=1S/C16H20N2O2/c1-3-11(2)15(19)16(20)17-9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,18H,3,8-9H2,1-2H3,(H,17,20) 3 Positive GNPS-LIBRARY 273.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H20N2O2 NIQUZFQMNMNAMD-UHFFFAOYSA-N NIQUZFQMNMNAMD Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000840592 CCMSLIB00003138638 66541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904051 4.0264 6.0 0.0010070801 250.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66541 1 Spectral Match to 2,4,6-Triallyloxy-1,3,5-triazine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 250.119 0.0 1 101371 3 Positive GNPS-NIST14-MATCHES 250.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138638 CCMSLIB00003138638 87715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.904051 4.0264 6.0 0.0010070801 250.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87715 1 Spectral Match to 2,4,6-Triallyloxy-1,3,5-triazine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 250.119 0.0 1 101371 3 Positive GNPS-NIST14-MATCHES 250.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138638 CCMSLIB00003138638 67221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904051 4.0264 6.0 0.0010070801 250.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67221 1 Spectral Match to 2,4,6-Triallyloxy-1,3,5-triazine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 250.119 0.0 1 101371 3 Positive GNPS-NIST14-MATCHES 250.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138638 CCMSLIB00003138638 67220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.904051 4.0264 6.0 0.0010070801 250.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67220 1 Spectral Match to 2,4,6-Triallyloxy-1,3,5-triazine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 250.119 0.0 1 101371 3 Positive GNPS-NIST14-MATCHES 250.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138638 CCMSLIB00011432456 817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.904035 2.16405 21.0 0.0010070801 465.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_817 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00011432706 35828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903985 1.68553 11.0 0.0009765625 579.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35828 1 Trp-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 579.379 578.372 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])C[C@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O5/c1-20(8-11-32(40)37-30(33(41)42)16-21-19-36-29-7-5-4-6-23(21)29)25-9-10-26-24-18-31(39)28-17-22(38)12-14-35(28,3)27(24)13-15-34(25,26)2/h4-7,19-20,22,24-28,30-31,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22-,24+,25-,26+,27+,28+,30+,31+,34-,35-/m1/s1 1 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O5 CANKROYVEPINSI-FDSYGUPGSA-N CANKROYVEPINSI Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432706 CCMSLIB00010113360 14931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903968 2.61418 15.0 0.0010070801 385.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14931 1 dehydrocholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 385.237 0.0 1 CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C """InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 385.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H34O5 OHXPGWPVLFPUSM-UHFFFAOYSA-N OHXPGWPVLFPUSM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113360 CCMSLIB00016340574 6268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.903965 0.0 7.0 0.0 368.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6268 1 Candidate Leucine-C16:1 (delta mass:236.2137) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 368.316 368.316 0 CCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h16-17,19-20H,4-15,18H2,1-3H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 368.316 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C22H41NO3 KAMOUASMMLIVAT-UHFFFAOYSA-N KAMOUASMMLIVAT Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340574 CCMSLIB00016340574 86841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903965 0.0 7.0 0.0 368.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86841 1 Candidate Leucine-C16:1 (delta mass:236.2137) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 368.316 368.316 0 CCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h16-17,19-20H,4-15,18H2,1-3H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 368.316 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C22H41NO3 KAMOUASMMLIVAT-UHFFFAOYSA-N KAMOUASMMLIVAT Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340574 CCMSLIB00016340574 86837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903965 0.0 7.0 0.0 368.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86837 1 Candidate Leucine-C16:1 (delta mass:236.2137) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 368.316 368.316 0 CCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h16-17,19-20H,4-15,18H2,1-3H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 368.316 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C22H41NO3 KAMOUASMMLIVAT-UHFFFAOYSA-N KAMOUASMMLIVAT Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340574 CCMSLIB00016340574 87152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903965 0.0 7.0 0.0 368.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87152 1 Candidate Leucine-C16:1 (delta mass:236.2137) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 368.316 368.316 0 CCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h16-17,19-20H,4-15,18H2,1-3H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 368.316 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C22H41NO3 KAMOUASMMLIVAT-UHFFFAOYSA-N KAMOUASMMLIVAT Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340574 CCMSLIB00016340574 6473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.903965 0.0 7.0 0.0 368.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6473 1 Candidate Leucine-C16:1 (delta mass:236.2137) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 368.316 368.316 0 CCCCCCCCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h16-17,19-20H,4-15,18H2,1-3H3,(H,23,24)(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 368.316 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C22H41NO3 KAMOUASMMLIVAT-UHFFFAOYSA-N KAMOUASMMLIVAT Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340574 CCMSLIB00006582083 21955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903964 1.98501 15.0 0.0010070801 507.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21955 1 Asn-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-9-25(34)30-22(26(35)36)14-24(29)33)19-7-8-20-18-6-5-16-12-17(31)10-11-27(16,2)21(18)13-23(32)28(19,20)3/h15-23,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 KRBJOAIDSTYRMG-NNXRQJHTSA-N KRBJOAIDSTYRMG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582083 CCMSLIB00003140100 26109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.903947 0.0 7.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26109 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00013576291 77174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903927 0.0 10.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77174 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582275 32450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903923 1.8659 21.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32450 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582275 CCMSLIB00006582275 32375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903923 1.8659 21.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32375 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582275 CCMSLIB00003135625 64422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903919 0.0 7.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64422 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013015818 42650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903907 0.0 10.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42650 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00000853386 2342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9039 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2342 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 2380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9039 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2380 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 2334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9039 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2334 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 2340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9039 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2340 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 2382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9039 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2382 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 2336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9039 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2336 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00005788126 63809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903874 0.0 15.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63809 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00010103136 37331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.903865 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37331 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00010122665 63381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903862 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63381 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005465072 70732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903778 0.0 17.0 0.0 514.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70732 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 514.32 513.312 1 C[C@H](CCC(N(C)CCS(=O)(O)=O)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C27H47NO6S/c1-17(5-8-24(31)28(4)13-14-35(32,33)34)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(29)15-18(26)16-23(25)30/h17-23,25,29-30H,5-16H2,1-4H3,(H,32,33,34)/t17-,18+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1""" 1 Positive BILELIB19 514.32 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO6S CJLZGUJUXDRHJQ-WGWZZZELSA-N CJLZGUJUXDRHJQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465072 CCMSLIB00003137028 70555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903778 0.0 8.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70555 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00005465728 5977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903757 2.61621 16.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5977 1 """(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 [H][C@]1([C@]2(C)[C@H](O)C[C@@]3([H])[C@@]1([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC[C@@H]2[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-BJOVICNYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465728 CCMSLIB00006113229 84553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903743 5.50813 6.0 0.0009918213 180.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84553 1 Hippuric acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 180.065 0.0 1 c1ccc(cc1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) 1 Positive BIRMINGHAM-UHPLC-MS-POS 180.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113229 CCMSLIB00006582652 31498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903726 1.98891 17.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31498 1 Pro-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-23(32)30-14-4-5-22(30)27(35)36)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,4-15H2,1-3H3,(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 TVPOLIFUNGGLJS-HULNNQTKSA-N TVPOLIFUNGGLJS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582652 CCMSLIB00010123924 34552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903716 19.60609 7.0 0.009002686 459.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34552 1 """2-methoxy-6-[(triphenylmethoxy)methyl]-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 459.178 0.0 1 COC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1O """InChI=1S/C26H28O6/c1-30-25-24(29)23(28)22(27)21(32-25)17-31-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-25,27-29H,17H2,1H3""" 3 Positive BERKELEY-LAB 459.178 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H28O6 WYAMNJUPQNEGOI-UHFFFAOYSA-N WYAMNJUPQNEGOI Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123924 CCMSLIB00006582208 23729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903652 0.0 15.0 0.0 470.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23729 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 470.363 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 470.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582208 CCMSLIB00000569952 58255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.903648 3.87076 6.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58255 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00013641487 80206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903588 0.0 10.0 0.0 487.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80206 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00013641487 18722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903588 0.0 10.0 0.0 487.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18722 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00013641487 26084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.903588 0.0 10.0 0.0 487.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26084 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00013641487 25458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.903588 0.0 10.0 0.0 487.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25458 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00011435676 13712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903577 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13712 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 13590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903577 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13590 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 13569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903577 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13569 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 12780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903577 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12780 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 13677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903577 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13677 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 13676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903577 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13676 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 13571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903577 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13571 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 13713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903577 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13713 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 13591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903577 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13591 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 13580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903577 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13580 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 13667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903577 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13667 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 13666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903577 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13666 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 61006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903577 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61006 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 13574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903577 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13574 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00016339126 34306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.903566 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34306 1 Candidate GABA-C6:0 (delta mass:98.0735) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339126 CCMSLIB00003134707 50235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903564 19.66804 6.0 0.0029907227 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50235 1 Spectral Match to Guanine from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 152.06 151.049 1 73405 C1=NC2=C(N1)C(=O)NC(=N2)N InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) 3 Positive GNPS-NIST14-MATCHES 152.06 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134707 CCMSLIB00000853386 53912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903549 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53912 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 56229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903549 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56229 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00005465728 380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903549 0.0 16.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_380 1 """(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 [H][C@]1([C@]2(C)[C@H](O)C[C@@]3([H])[C@@]1([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC[C@@H]2[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-BJOVICNYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465728 CCMSLIB00012341154 23273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.903479 3.05052 6.0 0.0010070801 330.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23273 1 N-trans-Feruloyloctopamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 330.134 329.126 1 COc1c(O)ccc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)c1 InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ VJSCHQMOTSXAKB-YCRREMRBSA-N 1 Positive MSNLIB-POSITIVE 330.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO5 VJSCHQMOTSXAKB-YCRREMRBSA-N VJSCHQMOTSXAKB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341154 CCMSLIB00012341154 23206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.903479 3.05052 6.0 0.0010070801 330.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23206 1 N-trans-Feruloyloctopamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 330.134 329.126 1 COc1c(O)ccc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)c1 InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ VJSCHQMOTSXAKB-YCRREMRBSA-N 1 Positive MSNLIB-POSITIVE 330.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO5 VJSCHQMOTSXAKB-YCRREMRBSA-N VJSCHQMOTSXAKB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341154 CCMSLIB00005766958 40678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903453 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40678 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00000853386 48558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903413 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48558 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903413 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48568 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903413 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48572 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903413 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48556 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903413 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48562 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903413 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48560 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00003139832 23830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903412 2.68348 13.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23830 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00011434821 16225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903396 0.0 10.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16225 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 16229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903396 0.0 10.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16229 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 16233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903396 0.0 10.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16233 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00016340395 68861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903379 0.0 6.0 0.0 331.202 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68861 1 Candidate Tryptophan-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 331.202 331.202 0 CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 331.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340395 CCMSLIB00016340395 6979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903379 0.0 6.0 0.0 331.202 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6979 1 Candidate Tryptophan-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 331.202 331.202 0 CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 331.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340395 CCMSLIB00006582021 9121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90337 1.7775 17.0 0.0009765625 549.402 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9121 1 Arg-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-DEGPTPIDSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582021 CCMSLIB00010122665 33552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903306 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33552 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00013576644 35701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903253 0.0 8.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35701 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00000853386 76530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76530 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76512 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76497 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76531 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76495 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76516 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76550 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76534 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76548 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76546 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76518 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76499 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76566 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76501 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76552 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76480 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 76514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903249 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76514 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00005465381 85335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903242 0.0 17.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85335 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00013576709 24887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903211 0.0 12.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24887 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.05 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576709 CCMSLIB00013576125 56839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.903176 0.0 10.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56839 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00016339754 55424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903158 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55424 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339754 CCMSLIB00016339754 67173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.903158 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67173 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339754 CCMSLIB00016339106 58014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903128 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58014 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 49277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.903128 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49277 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 58190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903128 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58190 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 58387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903128 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58387 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 49148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.903128 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49148 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 49177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.903128 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49177 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 58137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903128 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58137 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 49077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.903128 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49077 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00011434821 59787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903105 0.0 10.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59787 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 59782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903105 0.0 10.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59782 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 59792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903105 0.0 10.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59792 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00005464893 78002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903082 0.0 15.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78002 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-SHFFZNEJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464893 CCMSLIB00005766958 65524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903052 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65524 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010010817 66889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903048 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66889 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 4880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903048 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4880 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 3505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903048 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3505 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 4914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903048 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4914 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 4848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903048 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4848 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00005464535 69302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.903012 2.72146 8.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69302 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00016338934 31949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903007 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31949 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 31856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903007 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31856 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 75899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903007 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75899 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 32194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903007 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32194 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 32187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.903007 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32187 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 75846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903007 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75846 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 76030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903007 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76030 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 76025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.903007 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76025 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00010114531 64703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.903002 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64703 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006680056 56714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902999 2.09421 16.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56714 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680056 CCMSLIB00006680056 55995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902999 2.09421 16.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55995 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680056 CCMSLIB00016343993 35551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902984 0.0 9.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35551 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016340264 68602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902969 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68602 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 30666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902969 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30666 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 30046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902969 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30046 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00013934818 3390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90295 3.4821 11.0 0.0010070801 289.217 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3390 1 Dehydroepiandrosterone (DHEA)_CE30 ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 289.216 288.209 1 53-43-0 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 1 Positive WFSR-LIBRARY 289.216 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H28O2 FMGSKLZLMKYGDP-USOAJAOKSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013934818 CCMSLIB00013640869 86371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902939 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86371 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 86797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902939 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86797 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 86317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902939 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86317 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 86673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902939 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86673 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 86570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902939 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86570 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 86235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902939 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86235 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 86311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902939 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86311 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 86618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902939 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86618 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00013640869 86607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902939 4.28244 6.0 0.0010070801 235.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86607 1 3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 235.165 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 235.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640869 CCMSLIB00010011512 52310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90292 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52310 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 74345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90292 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74345 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 74065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90292 2.31786 7.0 0.0009765625 421.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74065 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00006582152 23728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902851 2.06211 14.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23728 1 Ile/Leu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27?,29-,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582152 CCMSLIB00000578852 8721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902836 0.0 7.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8721 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00000853386 72157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902812 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72157 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 72146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902812 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72146 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 72155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902812 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72155 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 72145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902812 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72145 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 72205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902812 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72205 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 72199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902812 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72199 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00011434811 30484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90281 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30484 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 30272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90281 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30272 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 30239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90281 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30239 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 8051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90281 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8051 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 8599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90281 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8599 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 8107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.90281 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8107 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011435096 84541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902808 6.4358 10.0 0.0019836426 308.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84541 1 Leu-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 308.22 285.23 1 CCCCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 308.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435096 CCMSLIB00011435096 3000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902808 6.4358 10.0 0.0019836426 308.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3000 1 Leu-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 308.22 285.23 1 CCCCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 308.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435096 CCMSLIB00016338934 76113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90279 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76113 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 76244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90279 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76244 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 76163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90279 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76163 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 76197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90279 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76197 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 76225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90279 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76225 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 76377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90279 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76377 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 76372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90279 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76372 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00000853386 59412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902789 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59412 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 59427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902789 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59427 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 59472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902789 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59472 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 59423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902789 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59423 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 59414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902789 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59414 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 59464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902789 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59464 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010011512 16143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902729 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16143 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 83672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902729 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83672 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010109926 16358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902691 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16358 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013026891 86992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902689 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86992 1 PRIMAQUINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 260.176 259.168 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INDBQLZJXZLFIT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 260.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013026891 CCMSLIB00010109927 82482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902688 5.41786 9.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82482 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109927 CCMSLIB00013576291 84957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90268 3.35369 10.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84957 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00011435460 20976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902677 0.0 8.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20976 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00011435460 61287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902677 0.0 8.0 0.0 399.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61287 1 tryptamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.337 398.33 1 CCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N YZWBXGMMZOEBAN Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435460 CCMSLIB00003137232 81038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902659 5.44717 6.0 0.0009918213 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81038 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1 60184 3 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00016339106 61497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902643 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61497 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 61369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902643 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61369 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 61338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902643 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61338 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 61277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902643 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61277 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 13319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902643 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13319 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 13505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902643 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13505 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 13188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902643 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13188 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 13277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902643 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13277 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016340395 27264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902639 0.0 7.0 0.0 331.202 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27264 1 Candidate Tryptophan-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 331.202 331.202 0 CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 331.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340395 CCMSLIB00010110444 49840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902639 0.0 7.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49840 1 Biotin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 245.095 0.0 1 O=C(O)CCCCC1SCC2N=C(O)NC21 """InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1""" 3 Positive BERKELEY-LAB 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-UHFFFAOYSA-N YBJHBAHKTGYVGT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110444 CCMSLIB00010110444 36397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902639 0.0 7.0 0.0 245.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36397 1 Biotin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 245.095 0.0 1 O=C(O)CCCCC1SCC2N=C(O)NC21 """InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1""" 3 Positive BERKELEY-LAB 245.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-UHFFFAOYSA-N YBJHBAHKTGYVGT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110444 CCMSLIB00016340395 37944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902639 0.0 7.0 0.0 331.202 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37944 1 Candidate Tryptophan-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 331.202 331.202 0 CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 331.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340395 CCMSLIB00006377636 5503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902632 0.0 10.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5503 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377636 CCMSLIB00011435999 68916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902607 0.0 6.0 0.0 397.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68916 1 tryptamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435999 CCMSLIB00013576291 53703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902552 0.0 10.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53703 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 53644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902552 0.0 10.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53644 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013640804 86528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86528 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 86859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86859 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 86720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86720 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 6103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6103 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 86554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86554 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 86829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86829 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 86783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86783 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 86598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86598 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 6063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6063 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 86761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86761 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 6077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6077 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 5983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5983 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 6281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6281 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 6206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6206 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 6178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6178 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 6226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6226 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 6259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6259 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 86414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90253 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86414 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00006582292 32386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902466 5.3319 17.0 0.0030517578 572.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32386 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00013576115 23646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902463 5.08431 6.0 0.0010070801 198.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23646 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576115 CCMSLIB00010122665 74924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902442 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74924 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122665 18006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902442 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18006 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005463721 27638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902437 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27638 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00011434800 82405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902423 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82405 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 82650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902423 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82650 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 82861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902423 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82861 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 48442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902423 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48442 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 48578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902423 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48578 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 48697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902423 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48697 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00010109926 59147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902413 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_59147 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013576126 66827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902411 2.09288 9.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66827 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00013576753 386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902372 2.41882 9.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_386 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576753 CCMSLIB00010109926 26328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902339 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26328 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00016340254 80033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902323 3.3433 10.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80033 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 50305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902323 3.3433 10.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50305 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 80206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902323 3.3433 10.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80206 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 50194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902323 3.3433 10.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50194 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 80070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902323 3.3433 10.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80070 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 50219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902323 3.3433 10.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50219 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00005733063 48851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902303 3.87076 6.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48851 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00010011285 5907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902299 2.01662 7.0 0.0010070801 499.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5907 1 Trp-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 499.389 498.382 1 CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h19-22,25,29,32H,2-18,23-24H2,1H3,(H,33,34)(H,35,36) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 499.389 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H50N2O3 SDJCGHMXDBDKBT-UHFFFAOYSA-N SDJCGHMXDBDKBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011285 CCMSLIB00010011285 86307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902299 2.01662 7.0 0.0010070801 499.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86307 1 Trp-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 499.389 498.382 1 CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h19-22,25,29,32H,2-18,23-24H2,1H3,(H,33,34)(H,35,36) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 499.389 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H50N2O3 SDJCGHMXDBDKBT-UHFFFAOYSA-N SDJCGHMXDBDKBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011285 CCMSLIB00011435676 75256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902298 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75256 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 75682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902298 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75682 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00000567923 7122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902248 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7122 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00016339112 19354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902246 0.0 8.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19354 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00005464535 32073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902244 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32073 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00010109926 15726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902223 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15726 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00003138265 35179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902103 0.0 10.0 0.0 227.164 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35179 1 Spectral Match to 1,11-Undecanedicarboxylic acid from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H-H2O 227.164 0.0 1 505522 3 Positive GNPS-NIST14-MATCHES 227.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138265 CCMSLIB00006582504 3372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902095 1.86953 15.0 0.0009765625 522.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3372 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582504 CCMSLIB00012344138 77546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902086 1.05397 8.0 0.0010375977 984.464 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77546 1 Rebaudioside A ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 984.465 966.431 1 C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 HELXLJCILKEWJH-NCGAPWICSA-N 1 Positive MSNLIB-POSITIVE 984.465 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012344138 CCMSLIB00016212502 44743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.902072 2.66972 12.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44743 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00016212502 5569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902072 2.66972 12.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5569 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00006581909 18194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.902046 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18194 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00016339580 42336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902042 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42336 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 42335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902042 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42335 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 42372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902042 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42372 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 42497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902042 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42497 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902042 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23134 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902042 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23375 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 42472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902042 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42472 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902042 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23448 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902042 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23504 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902042 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23138 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 42374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902042 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42374 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902042 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23211 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 23208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.902042 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23208 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 42444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.902042 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42444 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00005464855 64838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.902036 0.0 18.0 0.0 480.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64838 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 480.278 515.292 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(NCCS(=O)(O)=O)=O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,22-,24+,25+,26-/m1/s1""" 1 Positive BILELIB19 480.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-GLHJPAOKSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464855 CCMSLIB00013576591 69243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901991 1.55448 21.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69243 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013641423 4357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901989 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4357 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 67330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901989 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67330 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00011435111 81985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901984 0.0 9.0 0.0 297.184 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81985 1 Tau-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 297.184 279.15 1 CCCCCCCCCC(NCCS(=O)(O)=O)=O InChI=1S/C12H25NO4S/c1-2-3-4-5-6-7-8-9-12(14)13-10-11-18(15,16)17/h2-11H2,1H3,(H,13,14)(H,15,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 297.184 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H25NO4S PPQGKIDZESAVRG-UHFFFAOYSA-N PPQGKIDZESAVRG Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435111 CCMSLIB00013576390 81503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901967 2.41882 10.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81503 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576390 CCMSLIB00005465750 65632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901912 0.0 16.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65632 1 """(R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465750 CCMSLIB00016352277 37456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901744 60.68549 7.0 0.01499939 247.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37456 1 Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.166 246.158 1 2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 CC(=O)CC(C)N[C@@H](CCC(O)CN)C(=O)O InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-10(11(16)17)4-3-9(15)6-12/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-6-9(15)3-4-10(12)11(16)17/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O4 FIKPWMYKRVSYDT-GDRRJGKNSA-N FIKPWMYKRVSYDT Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352277 CCMSLIB00012341154 28811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901717 0.0 6.0 0.0 330.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28811 1 N-trans-Feruloyloctopamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 330.134 329.126 1 COc1c(O)ccc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)c1 InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ VJSCHQMOTSXAKB-YCRREMRBSA-N 1 Positive MSNLIB-POSITIVE 330.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO5 VJSCHQMOTSXAKB-YCRREMRBSA-N VJSCHQMOTSXAKB Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341154 CCMSLIB00012341154 28044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901717 0.0 6.0 0.0 330.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28044 1 N-trans-Feruloyloctopamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 330.134 329.126 1 COc1c(O)ccc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)c1 InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ VJSCHQMOTSXAKB-YCRREMRBSA-N 1 Positive MSNLIB-POSITIVE 330.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO5 VJSCHQMOTSXAKB-YCRREMRBSA-N VJSCHQMOTSXAKB Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341154 CCMSLIB00012341154 27602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901717 0.0 6.0 0.0 330.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27602 1 N-trans-Feruloyloctopamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 330.134 329.126 1 COc1c(O)ccc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)c1 InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ VJSCHQMOTSXAKB-YCRREMRBSA-N 1 Positive MSNLIB-POSITIVE 330.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO5 VJSCHQMOTSXAKB-YCRREMRBSA-N VJSCHQMOTSXAKB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341154 CCMSLIB00012341154 27639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901717 0.0 6.0 0.0 330.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27639 1 N-trans-Feruloyloctopamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 330.134 329.126 1 COc1c(O)ccc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)c1 InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ VJSCHQMOTSXAKB-YCRREMRBSA-N 1 Positive MSNLIB-POSITIVE 330.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO5 VJSCHQMOTSXAKB-YCRREMRBSA-N VJSCHQMOTSXAKB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341154 CCMSLIB00012341154 28036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901717 0.0 6.0 0.0 330.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28036 1 N-trans-Feruloyloctopamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 330.134 329.126 1 COc1c(O)ccc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)c1 InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ VJSCHQMOTSXAKB-YCRREMRBSA-N 1 Positive MSNLIB-POSITIVE 330.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO5 VJSCHQMOTSXAKB-YCRREMRBSA-N VJSCHQMOTSXAKB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341154 CCMSLIB00012341154 28461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901717 0.0 6.0 0.0 330.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28461 1 N-trans-Feruloyloctopamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 330.134 329.126 1 COc1c(O)ccc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)c1 InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ VJSCHQMOTSXAKB-YCRREMRBSA-N 1 Positive MSNLIB-POSITIVE 330.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO5 VJSCHQMOTSXAKB-YCRREMRBSA-N VJSCHQMOTSXAKB Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341154 CCMSLIB00012341154 28475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901717 0.0 6.0 0.0 330.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28475 1 N-trans-Feruloyloctopamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 330.134 329.126 1 COc1c(O)ccc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)c1 InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ VJSCHQMOTSXAKB-YCRREMRBSA-N 1 Positive MSNLIB-POSITIVE 330.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO5 VJSCHQMOTSXAKB-YCRREMRBSA-N VJSCHQMOTSXAKB Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341154 CCMSLIB00012341154 28602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901717 0.0 6.0 0.0 330.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28602 1 N-trans-Feruloyloctopamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 330.134 329.126 1 COc1c(O)ccc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)c1 InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ VJSCHQMOTSXAKB-YCRREMRBSA-N 1 Positive MSNLIB-POSITIVE 330.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO5 VJSCHQMOTSXAKB-YCRREMRBSA-N VJSCHQMOTSXAKB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341154 CCMSLIB00010122751 12561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901699 2.18382 21.0 0.0010070801 461.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12561 1 Oxytetracycline hydrochloride///oxytetracycline///Oxytetracycline CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 461.155 0.0 1 CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 """InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1""" 3 Positive BERKELEY-LAB 461.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H24N2O9 IWVCMVBTMGNXQD-UHFFFAOYSA-N IWVCMVBTMGNXQD Polycyclic aromatic polyketides Tetracyclines Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122751 CCMSLIB00006582033 27954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901696 1.86958 12.0 0.0009765625 522.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27954 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00012774848 5311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901694 3.93278 8.0 0.0010070801 256.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5311 1 AKOS026489423 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 256.073 255.066 1 Cc1c(C(=O)NC(C)CC(=O)O)ccc(Cl)c1 InChI=1S/C12H14ClNO3/c1-7-5-9(13)3-4-10(7)12(17)14-8(2)6-11(15)16/h3-5,8H,6H2,1-2H3,(H,14,17)(H,15,16) YAGWRLOGRUMRSX-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 256.073 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14ClNO3 YAGWRLOGRUMRSX-UHFFFAOYSA-N YAGWRLOGRUMRSX Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012774848 CCMSLIB00013576296 19481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901649 0.0 10.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19481 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576296 CCMSLIB00005464463 32865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901646 3.67424 9.0 0.0010070801 274.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32865 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00005464463 32884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901646 3.67424 9.0 0.0010070801 274.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32884 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00011435259 38484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901624 0.0 10.0 0.0 270.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38484 1 amylamine-C12:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 270.279 269.272 1 CCCCCCCCCCCC(NCCCCC)=O InChI=1S/C17H35NO/c1-3-5-7-8-9-10-11-12-13-15-17(19)18-16-14-6-4-2/h3-16H2,1-2H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 270.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H35NO YOWVGBBAXIJCDK-UHFFFAOYSA-N YOWVGBBAXIJCDK Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435259 CCMSLIB00010110368 83721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901606 0.0 17.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83721 1 DEOXYCHOLIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 375.289 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 KXGVEGMKQFWNSR-UHFFFAOYSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110368 CCMSLIB00010110368 83734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901606 0.0 17.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83734 1 DEOXYCHOLIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 375.289 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 KXGVEGMKQFWNSR-UHFFFAOYSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110368 CCMSLIB00011435096 4506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9016 6.4358 9.0 0.0019836426 308.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4506 1 Leu-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 308.22 285.23 1 CCCCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 308.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435096 CCMSLIB00011435096 4497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.9016 6.4358 9.0 0.0019836426 308.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4497 1 Leu-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 308.22 285.23 1 CCCCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 308.22 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435096 CCMSLIB00010122665 44671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901597 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44671 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00013641510 31941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901557 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31941 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 31940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901557 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31940 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 31942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901557 0.0 8.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31942 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00016339521 44895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901555 0.0 6.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44895 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 34086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901555 0.0 6.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34086 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 45048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901555 0.0 6.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45048 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00016339521 34367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901555 0.0 6.0 0.0 234.116 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34367 1 Candidate Methionine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 234.116 234.116 0 CCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 234.116 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339521 CCMSLIB00010109926 69297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901554 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69297 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005464807 66816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901554 2.485 17.0 0.0010070801 405.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66816 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 405.264 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 405.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464807 CCMSLIB00010109926 69292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901554 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69292 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00012774848 86227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901517 3.93278 9.0 0.0010070801 256.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86227 1 AKOS026489423 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 256.073 255.066 1 Cc1c(C(=O)NC(C)CC(=O)O)ccc(Cl)c1 InChI=1S/C12H14ClNO3/c1-7-5-9(13)3-4-10(7)12(17)14-8(2)6-11(15)16/h3-5,8H,6H2,1-2H3,(H,14,17)(H,15,16) YAGWRLOGRUMRSX-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 256.073 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14ClNO3 YAGWRLOGRUMRSX-UHFFFAOYSA-N YAGWRLOGRUMRSX Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012774848 CCMSLIB00003136619 7028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901511 16.07788 11.0 0.005004883 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7028 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00011434796 30718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30718 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 30713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30713 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 29555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29555 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 29409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29409 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 29200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29200 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 29202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29202 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 68268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68268 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 29261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29261 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 68101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68101 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 68301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68301 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 68453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68453 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 68266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68266 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 68378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68378 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 30712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30712 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 68349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68349 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 68307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68307 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 68409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68409 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 29277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29277 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 29460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29460 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 28910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28910 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011434796 29368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901505 3.68635 13.0 0.0010070801 273.193 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29368 1 Arg-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 273.192 272.185 1 CCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 273.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434796 CCMSLIB00011435406 15669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901498 7.90573 6.0 0.0029907227 378.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15669 1 Leu-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 378.298 355.309 1 CCCCCCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18(2)3/h18-19H,4-17H2,1-3H3,(H,22,23)(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 378.298 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H41NO3 SYWJCUQBPFICDD-UHFFFAOYSA-N SYWJCUQBPFICDD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435406 CCMSLIB00011435406 15668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901498 7.90573 6.0 0.0029907227 378.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15668 1 Leu-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 378.298 355.309 1 CCCCCCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18(2)3/h18-19H,4-17H2,1-3H3,(H,22,23)(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 378.298 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H41NO3 SYWJCUQBPFICDD-UHFFFAOYSA-N SYWJCUQBPFICDD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435406 CCMSLIB00006680127 72292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901487 1.83108 18.0 0.0009765625 533.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72292 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 3 positive MONA 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127 CCMSLIB00006680127 1334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901487 1.83108 18.0 0.0009765625 533.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1334 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 3 positive MONA 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127 CCMSLIB00010010642 12814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901484 0.0 8.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12814 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00010010642 61030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901484 0.0 8.0 0.0 331.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61030 1 Trp-C8:0 ESI qTof Crude Dorrestein Emily Gentry M+H 331.202 330.194 1 CCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 331.202 UPDATE-SINGLE-ANNOTATED-SILVER Silver C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010642 CCMSLIB00012728788 77523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901484 3.82575 10.0 0.0010070801 263.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77523 1 """2,4,6-Tri-tert-butylphenol""" ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O PFEFOYRSMXVNEL-UHFFFAOYSA-N 1 Positive ECRFS_DB 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728788 CCMSLIB00003139278 65636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901467 5.31416 16.0 0.0019836426 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65636 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00000569952 62238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901461 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62238 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00006582077 72154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901461 0.0 15.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72154 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582077 CCMSLIB00000569952 41369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901461 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41369 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00011435187 81942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901439 3.23612 7.0 0.0010070801 311.199 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81942 1 Tau-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 311.2 293.166 1 CCCCCCCCCCC(NCCS(=O)(O)=O)=O InChI=1S/C13H27NO4S/c1-2-3-4-5-6-7-8-9-10-13(15)14-11-12-19(16,17)18/h2-12H2,1H3,(H,14,15)(H,16,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 311.2 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H27NO4S QYKAWPGWVFEIID-UHFFFAOYSA-N QYKAWPGWVFEIID Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435187 CCMSLIB00006679010 35014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901417 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35014 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582245 56150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901416 2.1123 16.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56150 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00006582245 56021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901416 2.1123 16.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56021 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00006582245 55968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901416 2.1123 16.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55968 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00005464771 26325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.901396 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26325 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464771 CCMSLIB00006581909 26842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901386 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26842 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00010109926 70056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901372 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70056 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010121266 70451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.90136 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70451 1 SYRINGALDEHYDE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121266 CCMSLIB00011434804 23216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901359 7.92721 7.0 0.0019989014 252.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23216 1 Leu-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 252.157 229.168 1 CCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 252.157 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO3 AGYKPEGQFMCGNK-UHFFFAOYSA-N AGYKPEGQFMCGNK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434804 CCMSLIB00010109926 11141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901311 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11141 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006581917 5727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901289 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5727 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00013576714 34318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901263 1.00943 12.0 0.0009765625 967.437 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34318 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576714 CCMSLIB00010120210 3924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901253 0.0 17.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3924 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00013641507 74232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901192 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74232 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 74123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901192 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74123 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013576126 73723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.901192 2.09288 9.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73723 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00013641507 52185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901192 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52185 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 52250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901192 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52250 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 74041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901192 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74041 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00011432464 33203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.901172 5.57511 26.0 0.0029907227 536.445 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33203 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00010109926 37740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901162 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37740 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010122665 60318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.901082 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60318 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005465755 79005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.901009 0.0 16.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79005 1 """(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UXWVVXDJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465755 CCMSLIB00006679703 88051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900933 4.88043 6.0 0.0009918213 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88051 1 SPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA038719 M+H 203.224 0.0 1 C(CCNCCCN)CNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" 3 positive MONA 203.224 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679703 CCMSLIB00010122751 57988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.90092 0.0 22.0 0.0 461.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57988 1 Oxytetracycline hydrochloride///oxytetracycline///Oxytetracycline CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 461.155 0.0 1 CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 """InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1""" 3 Positive BERKELEY-LAB 461.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H24N2O9 IWVCMVBTMGNXQD-UHFFFAOYSA-N IWVCMVBTMGNXQD Polycyclic aromatic polyketides Tetracyclines Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122751 CCMSLIB00006581983 32389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900902 3.63471 22.0 0.001953125 537.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32389 1 Gln-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 CNGHUSPOYWEVTQ-OWWNDVJESA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581983 CCMSLIB00016339106 31815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900888 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31815 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 31663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900888 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31663 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 31877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900888 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31877 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 32131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900888 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32131 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 75995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900888 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75995 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 75820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900888 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75820 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 75857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900888 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75857 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 75738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900888 0.0 7.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75738 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00006581999 78699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900878 1.8659 19.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78699 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581999 CCMSLIB00006581999 78651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900878 1.8659 19.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78651 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581999 CCMSLIB00016338934 17620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900861 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17620 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 18102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900861 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18102 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 80967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900861 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80967 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 17756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900861 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17756 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 80973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900861 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80973 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 80683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900861 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80683 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 80761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900861 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80761 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 18094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900861 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18094 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00011432462 62736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90085 0.0 19.0 0.0 493.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62736 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00006680139 1776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900804 2.0164 17.0 0.0009765625 484.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1776 1 TAUROLITHOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038725 M+H 484.309 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O """InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1""" 3 positive MONA 484.309 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO5S QBYUNVOYXHFVKC-GBURMNQMSA-N QBYUNVOYXHFVKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680139 CCMSLIB00006582280 84142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900799 0.0 14.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84142 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 84150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900799 0.0 14.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84150 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 84756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900799 0.0 14.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84756 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 84774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900799 0.0 14.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84774 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 84772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900799 0.0 14.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84772 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 84752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900799 0.0 14.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84752 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006679010 54678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.900799 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54678 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582280 84770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900799 0.0 14.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84770 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 84148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900799 0.0 14.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84148 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 84144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900799 0.0 14.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84144 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 84146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900799 0.0 14.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84146 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 84754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900799 0.0 14.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84754 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00000853386 39678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900777 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39678 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 39630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900777 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39630 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 39617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900777 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39617 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 39685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900777 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39685 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 39633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900777 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39633 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 39615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900777 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39615 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00005464864 35184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900747 0.0 15.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35184 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464864 CCMSLIB00005464462 3079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.900715 0.0 9.0 0.0 332.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3079 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 332.095 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 332.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464462 CCMSLIB00013641510 63750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900697 0.0 6.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63750 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 64559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900697 0.0 6.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64559 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 64056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900697 0.0 6.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64056 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00013641510 64073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900697 0.0 6.0 0.0 374.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64073 1 3-hydroxyhexadecanoyl tyramine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 374.305 391.309 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28)""" """InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)20-24(28)25-19-18-21-14-16-22(26)17-15-21/h14-17,23,26-27H,2-13,18-20H2,1H3,(H,25,28) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 374.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO3 DGZVGVJZPITVBR-UHFFFAOYSA-N DGZVGVJZPITVBR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641510 CCMSLIB00005464594 78640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900695 2.26952 18.0 0.0009765625 430.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78640 1 GLYCOCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 430.295 465.309 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 1 Positive GNPS-MSMLS 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464594 CCMSLIB00010122665 30504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900692 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30504 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00011435215 61964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900665 3.92987 7.0 0.0010070801 256.264 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61964 1 amylamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 256.263 255.256 1 CCCCCCCCCCC(NCCCCC)=O InChI=1S/C16H33NO/c1-3-5-7-8-9-10-11-12-14-16(18)17-15-13-6-4-2/h3-15H2,1-2H3,(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 256.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H33NO LOTNCCWXPMLJSC-UHFFFAOYSA-N LOTNCCWXPMLJSC Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435215 CCMSLIB00006680127 15782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900664 0.0 21.0 0.0 533.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15782 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 3 positive MONA 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127 CCMSLIB00013641507 10749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900649 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10749 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 72780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900649 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72780 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 10800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900649 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10800 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 10776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900649 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10776 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 72769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900649 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72769 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641035 64494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900646 0.0 12.0 0.0 377.276 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64494 1 3-hydroxyundecanoyl citrulline [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 377.276 359.242 1 CCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1""" """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1 [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 377.276 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N3O5 ZKNGRRLTSWBGHQ-KZUDCZAMSA-N ZKNGRRLTSWBGHQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641035 CCMSLIB00013641035 64496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900646 0.0 12.0 0.0 377.276 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64496 1 3-hydroxyundecanoyl citrulline [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 377.276 359.242 1 CCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1""" """InChI=1S/C17H33N3O5/c1-2-3-4-5-6-7-9-13(21)12-15(22)20-14(16(23)24)10-8-11-19-17(18)25/h13-14,21H,2-12H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13?,14-/m0/s1 [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 377.276 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33N3O5 ZKNGRRLTSWBGHQ-KZUDCZAMSA-N ZKNGRRLTSWBGHQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641035 CCMSLIB00013576346 48497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900613 3.22246 11.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48497 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00005766958 17071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900601 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17071 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010117503 66248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.900596 3.61024 7.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66248 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00013641507 19894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900572 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19894 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 19821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900572 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19821 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 19983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900572 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19983 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 78185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900572 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78185 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 78237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900572 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78237 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00003139133 2511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900563 0.0 13.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2511 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 2251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900563 0.0 13.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2251 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 76764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900563 0.0 13.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76764 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 77160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900563 0.0 13.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77160 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00011434770 51867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900562 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51867 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 51877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900562 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51877 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 51874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900562 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51874 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 51858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900562 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51858 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 51864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900562 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51864 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 51861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900562 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51861 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00006118582 56560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900534 2.16859 18.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56560 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118582 CCMSLIB00006581995 64183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900529 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64183 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 64185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900529 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64185 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 39308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.900529 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39308 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 39220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.900529 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39220 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 39149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.900529 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39149 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 20833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900529 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20833 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 20831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900529 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20831 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00010010817 30083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900503 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30083 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 45390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900503 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45390 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00005766958 13127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90049 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13127 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006118582 56558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900486 2.16859 17.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56558 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118582 CCMSLIB00010144161 76049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900459 4.09644 6.0 0.0009918213 242.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76049 1 mefenamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 242.118 241.11 1 Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1 """InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)""" HYYBABOKPJLUIN-UHFFFAOYSA-N 3 Positive MCE-DRUG 242.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H15NO2 HYYBABOKPJLUIN-UHFFFAOYSA-N HYYBABOKPJLUIN Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010144161 CCMSLIB00011432557 17391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900385 1.70314 17.0 0.0009765625 573.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17391 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00010122751 30995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900359 0.0 21.0 0.0 461.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30995 1 Oxytetracycline hydrochloride///oxytetracycline///Oxytetracycline CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 461.155 0.0 1 CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 """InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1""" 3 Positive BERKELEY-LAB 461.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H24N2O9 IWVCMVBTMGNXQD-UHFFFAOYSA-N IWVCMVBTMGNXQD Polycyclic aromatic polyketides Tetracyclines Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122751 CCMSLIB00010109926 1460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900348 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1460 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005463721 75464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.90034 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75464 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00013641507 67444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900331 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67444 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00016339765 40820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900331 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40820 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339765 CCMSLIB00016339765 40869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900331 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40869 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339765 CCMSLIB00016339765 40879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900331 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40879 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339765 CCMSLIB00016339765 40965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900331 0.0 8.0 0.0 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40965 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1667) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.222 272.222 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339765 CCMSLIB00013641507 4495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900331 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4495 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 4561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900331 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4561 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 4628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900331 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4628 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 67481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900331 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67481 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00011432527 25967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900325 1.71828 6.0 0.0009765625 568.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25967 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 568.336 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 568.336 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432527 CCMSLIB00006582385 21935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900269 1.87298 14.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21935 1 Lys-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-12-27(35)32-25(28(36)37)6-4-5-15-31)22-10-11-23-21-9-8-19-16-20(33)13-14-29(19,2)24(21)17-26(34)30(22,23)3/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20-,21+,22-,23+,24+,25?,26+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 NQGPNQJTMGFHLB-DTHHIQQKSA-N NQGPNQJTMGFHLB Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582385 CCMSLIB00010122199 82178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900245 0.0 6.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82178 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00012749116 84602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900218 0.0 6.0 0.0 260.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84602 1 AKOS010624577 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 260.074 259.067 1 O=C(NC1c2ccccc2CC1O)c1cscc1 InChI=1S/C14H13NO2S/c16-12-7-9-3-1-2-4-11(9)13(12)15-14(17)10-5-6-18-8-10/h1-6,8,12-13,16H,7H2,(H,15,17) IRFFXFWCYZUHNG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 260.074 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H13NO2S IRFFXFWCYZUHNG-UHFFFAOYSA-N IRFFXFWCYZUHNG Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012749116 CCMSLIB00011435210 80816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900193 0.0 13.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80816 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 80813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900193 0.0 13.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80813 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 80628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900193 0.0 13.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80628 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 17846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900193 0.0 13.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17846 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 17849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900193 0.0 13.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17849 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 17529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900193 0.0 13.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17529 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00000853386 58071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.900192 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58071 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 58083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.900192 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58083 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 58073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.900192 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58073 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 58067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.900192 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58067 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 58079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.900192 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58079 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 58069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.900192 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58069 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00003136619 23457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.900117 12.8427 11.0 0.0039978027 311.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23457 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00003139832 40512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.9001 0.0 13.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40512 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00006582011 3224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900093 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3224 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00006582011 3226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900093 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3226 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00006582011 3221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900093 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3221 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00006582011 34381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.900093 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34381 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00006582011 3249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900093 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3249 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00006582011 34234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.900093 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34234 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00006582011 3250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900093 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3250 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00006582011 34379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.900093 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34379 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00006582011 3223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900093 1.64025 15.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3223 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00010122665 80150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900085 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80150 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005435503 54176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900057 2.68347 15.0 0.0010070801 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54176 1 chenodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 474-25-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17+,18-,19-,20+,22-,23?,24?/m0/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435503 CCMSLIB00006582484 41760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.90005 3.86329 15.0 0.0020141602 521.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41760 1 Gln-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582484 CCMSLIB00006582277 3229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900039 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3229 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 2685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900039 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2685 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 3212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900039 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3212 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 3211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900039 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3211 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 3227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900039 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3227 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 2688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.900039 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2688 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00012885932 70450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.900038 5.16396 7.0 0.0009918213 192.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70450 1 2971-31-5 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 192.066 191.058 1 O=C(O)CC1C(=O)Nc2ccccc21 InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) ILGMGHZPXRDCCS-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 192.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H9NO3 ILGMGHZPXRDCCS-UHFFFAOYSA-N ILGMGHZPXRDCCS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple oxindole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012885932 CCMSLIB00006582280 78649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.900032 1.98891 16.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78649 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00013934818 62212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.899941 0.0 12.0 0.0 289.216 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62212 1 Dehydroepiandrosterone (DHEA)_CE30 ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 289.216 288.209 1 53-43-0 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 1 Positive WFSR-LIBRARY 289.216 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H28O2 FMGSKLZLMKYGDP-USOAJAOKSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013934818 CCMSLIB00013934818 61005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899941 0.0 12.0 0.0 289.216 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61005 1 Dehydroepiandrosterone (DHEA)_CE30 ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 289.216 288.209 1 53-43-0 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 1 Positive WFSR-LIBRARY 289.216 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H28O2 FMGSKLZLMKYGDP-USOAJAOKSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013934818 CCMSLIB00013576126 77531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899922 0.0 8.0 0.0 481.194 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77531 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00006377994 84771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899895 0.0 10.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84771 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377994 CCMSLIB00013576291 10598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899884 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10598 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005788126 23829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899883 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23829 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00006582520 60731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899879 3.62023 12.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60731 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00016339580 19385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899874 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19385 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 77838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899874 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77838 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 77961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899874 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77961 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 19475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899874 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19475 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 19224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899874 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19224 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899874 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18899 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 77590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899874 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77590 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899874 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18739 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 77664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899874 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77664 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899874 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18905 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 77914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899874 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77914 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 77669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899874 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77669 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 18749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899874 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18749 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 77583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899874 4.05866 9.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77583 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00010010817 63751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899873 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63751 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 20571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899873 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20571 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010109926 80181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899853 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80181 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006582135 58644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899828 0.0 12.0 0.0 446.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58644 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00005464535 58614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899818 0.0 7.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58614 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006115586 13114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899754 2.16859 12.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13114 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115586 CCMSLIB00006115586 64432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899754 2.16859 12.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64432 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115586 CCMSLIB00011432510 9169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899743 1.691 18.0 0.0009765625 577.506 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9169 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00011434937 70905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89972 10.7829 6.0 0.0030212402 280.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70905 1 Leu-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 280.188 257.199 1 CCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 280.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434937 CCMSLIB00011434937 1745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.89972 10.7829 6.0 0.0030212402 280.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_1745 1 Leu-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 280.188 257.199 1 CCCCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 280.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27NO3 NJIYXAMLJYXSKJ-UHFFFAOYSA-N NJIYXAMLJYXSKJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434937 CCMSLIB00005464535 41722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.899713 2.72146 8.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41722 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00016339325 51279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89969 4.65898 7.0 0.0010070801 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51279 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 79462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89969 4.65898 7.0 0.0010070801 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79462 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 51223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89969 4.65898 7.0 0.0010070801 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51223 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 79309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89969 4.65898 7.0 0.0010070801 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79309 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 79408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89969 4.65898 7.0 0.0010070801 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79408 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 79375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89969 4.65898 7.0 0.0010070801 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79375 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 51108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89969 4.65898 7.0 0.0010070801 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51108 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 51372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89969 4.65898 7.0 0.0010070801 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51372 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 79344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89969 4.65898 7.0 0.0010070801 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79344 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 79115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89969 4.65898 7.0 0.0010070801 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79115 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 51185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89969 4.65898 7.0 0.0010070801 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51185 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 50789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89969 4.65898 7.0 0.0010070801 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50789 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 79351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89969 4.65898 7.0 0.0010070801 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79351 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 51178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89969 4.65898 7.0 0.0010070801 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51178 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00011432542 17366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899655 0.0 8.0 0.0 559.372 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17366 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 559.372 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 559.372 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432542 CCMSLIB00005435514 23506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899649 0.0 18.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23506 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435514 CCMSLIB00000853386 44247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899611 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44247 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 44240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899611 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44240 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 44245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899611 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44245 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 44304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899611 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44304 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 44302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899611 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44302 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 44238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899611 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44238 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00011432768 34894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899589 0.0 7.0 0.0 502.314 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34894 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 502.314 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 502.314 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432768 CCMSLIB00013641507 53631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899579 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53631 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 86984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899579 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86984 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 86971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899579 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86971 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 53683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899579 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53683 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 53658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899579 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53658 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00006679010 61775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899559 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61775 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00003136426 2994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899558 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2994 1 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 263.237 0.0 1 2420566 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136426 CCMSLIB00011434821 45394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899528 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45394 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 45434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899528 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45434 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 45436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899528 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45436 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 45425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899528 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45425 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 45418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899528 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45418 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 45396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899528 0.0 8.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45396 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00016341402 21183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.899522 2.01647 8.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21183 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00016341402 61666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899522 2.01647 8.0 0.0010070801 499.426 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61666 1 Candidate Serotonin-C22:0 (delta mass:322.3247) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 499.427 499.427 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 499.427 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C32H54N2O2 XNISEOLHGQOJHH-UHFFFAOYSA-N XNISEOLHGQOJHH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341402 CCMSLIB00011432462 33193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899521 2.0411 16.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33193 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00016343484 3414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899464 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3414 1 Serine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 162.112 161.105 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1058 CCCCNC(CO)C(=O)O InChI=1S/C7H15NO3/c1-2-3-4-8-6(5-9)7(10)11/h6,8-9H,2-5H2,1H3,(H,10,11) 1 Positive GNPS-ALKYLAMINES-LIBRARY 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H15NO3 MHRYZUJLGUVINC-UHFFFAOYSA-N MHRYZUJLGUVINC Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343484 CCMSLIB00016340262 4010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899446 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4010 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 3617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899446 3.22117 8.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3617 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00011432661 85367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899363 1.87298 14.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85367 1 Lys-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-12-27(35)32-25(28(36)37)6-4-5-15-31)22-10-11-23-21-9-8-19-16-20(33)13-14-29(19,2)24(21)17-26(34)30(22,23)3/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 NQGPNQJTMGFHLB-DTHHIQQKSA-N NQGPNQJTMGFHLB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432661 CCMSLIB00006680127 5379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.899323 0.0 21.0 0.0 533.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5379 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 3 positive MONA 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127 CCMSLIB00013641423 17478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89927 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17478 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 80603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89927 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80603 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013576126 23643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89923 2.09288 7.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23643 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00000853386 24779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899228 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24779 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 24790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899228 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24790 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 24783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899228 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24783 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 24781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899228 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24781 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00013576291 55401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899228 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55401 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00000853386 24794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899228 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24794 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 24785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.899228 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24785 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006115571 12606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89918 2.16859 15.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12606 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115571 CCMSLIB00010109926 26440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899178 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26440 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006582293 22968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899158 1.87175 13.0 0.0010375977 554.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22968 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582293 CCMSLIB00016357871 6202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899138 2.31872 16.0 0.0010070801 434.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6202 1 Glycine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 434.326 433.319 1 Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1497 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C26H43NO4/c1-16(4-9-23(28)29)20-7-8-21-19-6-5-17-14-18(27-15-24(30)31)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,27H,4-15H2,1-3H3,(H,28,29)(H,30,31)/t16-,17-,18?,19+,20-,21+,22+,25+,26-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 434.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 DCMRJBHHLUDHFO-CIEJEQFESA-N DCMRJBHHLUDHFO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357871 CCMSLIB00016352073 49058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.899135 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49058 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 57988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899135 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57988 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 49049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.899135 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49049 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 57973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899135 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57973 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00006581917 27845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899134 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27845 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00006582507 11260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89911 0.0 19.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11260 1 Pro-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582507 CCMSLIB00011434811 82328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899109 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82328 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 82256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899109 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82256 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 48770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899109 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48770 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 48407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899109 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48407 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 82984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899109 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82984 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 48363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899109 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48363 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00005463721 65227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.899106 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65227 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00011432540 26011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89908 0.0 15.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26011 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432540 CCMSLIB00006582325 41751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899064 1.87298 14.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41751 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582325 CCMSLIB00006581987 43542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.899054 1.78742 10.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43542 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581987 CCMSLIB00006581987 43067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.899054 1.78742 10.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43067 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581987 CCMSLIB00006581987 44094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.899054 1.78742 10.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_44094 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581987 CCMSLIB00006581987 42149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.899054 1.78742 10.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42149 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581987 CCMSLIB00006581987 42442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.899054 1.78742 10.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42442 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581987 CCMSLIB00006581987 42061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.899054 1.78742 10.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42061 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581987 CCMSLIB00006370256 49941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.899051 13.19363 9.0 0.0039978027 303.014 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49941 1 Ellagic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.01 302.006 1 O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23 InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H 1 Positive BMDMS-NP 303.01 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H6O8 AFSDNFLWKVMVRB-UHFFFAOYSA-N AFSDNFLWKVMVRB Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Phenolic acids (C6-C1) Gallotannins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006370256 CCMSLIB00005464704 25305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.899022 2.70312 15.0 0.0009765625 361.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25305 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00016340254 76864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898998 3.3433 9.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76864 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 2277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898998 3.3433 9.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2277 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 77018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898998 3.3433 9.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77018 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 76805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898998 3.3433 9.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76805 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 2317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898998 3.3433 9.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2317 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 2418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898998 3.3433 9.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2418 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00011432618 6865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.898968 0.0 10.0 0.0 557.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6865 1 Phe-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 557.395 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 557.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432618 CCMSLIB00006680098 71698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898959 0.0 18.0 0.0 484.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71698 1 TAUROLITHOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038815 M+H 484.309 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O """InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1""" 3 positive MONA 484.309 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO5S QBYUNVOYXHFVKC-GBURMNQMSA-N QBYUNVOYXHFVKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680098 CCMSLIB00006581909 6600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.898949 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6600 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00006582401 6724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898946 2.03719 16.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6724 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00006582401 6721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898946 2.03719 16.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6721 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00006582401 6728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898946 2.03719 16.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6728 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00000853386 35111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898903 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35111 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898903 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35103 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898903 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35101 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898903 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35110 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898903 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35108 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898903 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35105 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 35102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898903 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35102 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 69190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898893 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69190 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 69188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898893 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69188 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 69194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898893 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69194 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 69192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898893 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69192 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 69200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898893 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69200 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 69204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898893 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69204 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000567923 36389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.898892 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36389 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00012079084 3382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.898873 2.10531 17.0 0.0010070801 478.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3382 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00012875558 25901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898873 0.0 6.0 0.0 208.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25901 1 3,4-Dimethylhippuric acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 208.097 207.09 1 Cc1c(C)cc(C(=O)NCC(=O)O)cc1 InChI=1S/C11H13NO3/c1-7-3-4-9(5-8(7)2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14) ZDHXVMSVUHHHAE-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 208.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H13NO3 ZDHXVMSVUHHHAE-UHFFFAOYSA-N ZDHXVMSVUHHHAE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012875558 CCMSLIB00005465588 55347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89887 0.0 17.0 0.0 510.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55347 1 """2-((4R)-4-((5S,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 510.252 509.245 1 [H][C@@]1([C@H]2[C@@]3(C)[C@@H]([C@@H](CCC(NCCS(=O)(O)=O)=O)C)CC2)C(C[C@]4([H])CC(CC[C@]4(C)[C@H]1CC3=O)=O)=O """InChI=1S/C26H39NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-16,18-20,24H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,18-,19+,20+,24+,25+,26-/m1/s1""" 1 Positive BILELIB19 510.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H39NO7S UBDJSBRKNHQFPD-PYGYYAGESA-N UBDJSBRKNHQFPD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465588 CCMSLIB00013641479 70433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898866 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70433 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 58744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.898866 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58744 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 58796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.898866 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58796 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 34789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898866 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34789 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 35140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898866 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_35140 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 70509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898866 0.0 9.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70509 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00016341321 64487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89884 0.0 8.0 0.0 443.363 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64487 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00016341321 64545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89884 0.0 8.0 0.0 443.363 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64545 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00016341321 21058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89884 0.0 8.0 0.0 443.363 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21058 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00016341321 21019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89884 0.0 8.0 0.0 443.363 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21019 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00011432638 83819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898799 1.84132 12.0 0.0009765625 530.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83819 1 His-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CN=CN1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-9-27(36)33-25(28(37)38)13-19-15-31-16-32-19)22-7-8-23-21-6-5-18-12-20(34)10-11-29(18,2)24(21)14-26(35)30(22,23)3/h15-18,20-26,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1 1 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O5 HSUNTEFOMSKZCT-UFYMIWRUSA-N HSUNTEFOMSKZCT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432638 CCMSLIB00006584851 55939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898765 0.0 17.0 0.0 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55939 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584851 CCMSLIB00006584851 56083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898765 0.0 17.0 0.0 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56083 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584851 CCMSLIB00006584851 56096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898765 0.0 17.0 0.0 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56096 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584851 CCMSLIB00011432465 16406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898759 1.87294 23.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16406 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432770 17343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898735 0.0 19.0 0.0 497.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17343 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 497.359 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 497.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432770 CCMSLIB00006680044 79875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.898688 0.0 18.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79875 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00006582728 84312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898632 0.0 13.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84312 1 Ala-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23+,24-,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-WQTDFUNPSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582728 CCMSLIB00005766958 36112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.898572 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36112 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013641423 10347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89852 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10347 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00012885298 26258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898517 0.0 7.0 0.0 226.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26258 1 2-{4H,5H,6H-cyclopenta[b]thiophen-2-ylformamido}acetic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.053 225.046 1 O=C(O)CNC(=O)c1cc2c(CCC2)s1 InChI=1S/C10H11NO3S/c12-9(13)5-11-10(14)8-4-6-2-1-3-7(6)15-8/h4H,1-3,5H2,(H,11,14)(H,12,13) DZFKDPXSJIPOQX-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.053 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H11NO3S DZFKDPXSJIPOQX-UHFFFAOYSA-N DZFKDPXSJIPOQX Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012885298 CCMSLIB00016340264 16190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898487 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16190 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 15839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898487 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15839 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 83488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898487 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83488 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016211561 52340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898473 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52340 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 52333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898473 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52333 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 52338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898473 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52338 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 74375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898473 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74375 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 74381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898473 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74381 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 74384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898473 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74384 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00006582161 31003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.898472 3.91769 17.0 0.0019836426 506.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31003 1 Met-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582161 CCMSLIB00005736064 62294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89847 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62294 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00013641507 58350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898459 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58350 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 58374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898459 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58374 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 2062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.898459 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2062 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 1838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.898459 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1838 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00005464535 69482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898444 2.72146 7.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69482 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00013641423 33465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.898398 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33465 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 45293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898398 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45293 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00006582078 72156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898393 0.0 14.0 0.0 446.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72156 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582078 CCMSLIB00005766805 6950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898366 0.0 9.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6950 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00013576291 85434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898344 3.35369 10.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85434 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00011434770 16240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898287 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16240 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 16238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898287 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16238 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 16236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898287 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16236 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00016339580 36466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89823 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36466 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 36319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89823 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36319 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89823 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52826 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89823 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52694 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89823 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52878 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 36409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89823 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36409 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 35996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89823 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35996 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 35989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89823 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35989 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89823 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52914 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89823 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52689 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 36096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89823 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36096 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 36087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89823 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36087 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89823 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52635 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 52640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89823 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52640 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00003140225 9704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898202 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9704 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 10209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898202 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10209 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 9580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898202 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9580 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 10311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898202 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10311 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 10208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898202 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10208 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 9681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898202 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9681 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 9506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898202 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9506 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 10232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898202 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10232 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 9505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898202 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9505 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 10054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898202 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10054 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 10276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898202 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10276 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 9645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898202 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9645 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 10161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.898202 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10161 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00010122665 49080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898201 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49080 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006679010 62536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.898199 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62536 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016344670 77516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898176 0.0 10.0 0.0 318.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77516 1 2-phenylglycine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 318.133 317.126 1 Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1115 COc1cc(CNC(C(=O)O)c2ccccc2)cc(OC)c1O InChI=1S/C17H19NO5/c1-22-13-8-11(9-14(23-2)16(13)19)10-18-15(17(20)21)12-6-4-3-5-7-12/h3-9,15,18-19H,10H2,1-2H3,(H,20,21) 1 Positive GNPS-ALKYLAMINES-LIBRARY 318.133 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H19NO5 RQPJWOMNPRRSPY-UHFFFAOYSA-N RQPJWOMNPRRSPY Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016344670 CCMSLIB00016344670 77518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898176 0.0 10.0 0.0 318.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77518 1 2-phenylglycine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 318.133 317.126 1 Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1115 COc1cc(CNC(C(=O)O)c2ccccc2)cc(OC)c1O InChI=1S/C17H19NO5/c1-22-13-8-11(9-14(23-2)16(13)19)10-18-15(17(20)21)12-6-4-3-5-7-12/h3-9,15,18-19H,10H2,1-2H3,(H,20,21) 1 Positive GNPS-ALKYLAMINES-LIBRARY 318.133 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H19NO5 RQPJWOMNPRRSPY-UHFFFAOYSA-N RQPJWOMNPRRSPY Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016344670 CCMSLIB00016344670 77511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898176 0.0 10.0 0.0 318.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77511 1 2-phenylglycine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 318.133 317.126 1 Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1115 COc1cc(CNC(C(=O)O)c2ccccc2)cc(OC)c1O InChI=1S/C17H19NO5/c1-22-13-8-11(9-14(23-2)16(13)19)10-18-15(17(20)21)12-6-4-3-5-7-12/h3-9,15,18-19H,10H2,1-2H3,(H,20,21) 1 Positive GNPS-ALKYLAMINES-LIBRARY 318.133 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H19NO5 RQPJWOMNPRRSPY-UHFFFAOYSA-N RQPJWOMNPRRSPY Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016344670 CCMSLIB00005766958 62296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.898152 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62296 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00011432509 33212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.898149 3.3937 22.0 0.0020141602 593.502 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33212 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00006582644 31489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.898142 1.80733 15.0 0.0009765625 540.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31489 1 Met-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-HLCSIKPNSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582644 CCMSLIB00012774848 34258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898129 3.93278 9.0 0.0010070801 256.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34258 1 AKOS026489423 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 256.073 255.066 1 Cc1c(C(=O)NC(C)CC(=O)O)ccc(Cl)c1 InChI=1S/C12H14ClNO3/c1-7-5-9(13)3-4-10(7)12(17)14-8(2)6-11(15)16/h3-5,8H,6H2,1-2H3,(H,14,17)(H,15,16) YAGWRLOGRUMRSX-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 256.073 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14ClNO3 YAGWRLOGRUMRSX-UHFFFAOYSA-N YAGWRLOGRUMRSX Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012774848 CCMSLIB00012774848 34310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898129 3.93278 9.0 0.0010070801 256.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34310 1 AKOS026489423 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 256.073 255.066 1 Cc1c(C(=O)NC(C)CC(=O)O)ccc(Cl)c1 InChI=1S/C12H14ClNO3/c1-7-5-9(13)3-4-10(7)12(17)14-8(2)6-11(15)16/h3-5,8H,6H2,1-2H3,(H,14,17)(H,15,16) YAGWRLOGRUMRSX-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 256.073 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14ClNO3 YAGWRLOGRUMRSX-UHFFFAOYSA-N YAGWRLOGRUMRSX Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012774848 CCMSLIB00012774848 34278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898129 3.93278 9.0 0.0010070801 256.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34278 1 AKOS026489423 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 256.073 255.066 1 Cc1c(C(=O)NC(C)CC(=O)O)ccc(Cl)c1 InChI=1S/C12H14ClNO3/c1-7-5-9(13)3-4-10(7)12(17)14-8(2)6-11(15)16/h3-5,8H,6H2,1-2H3,(H,14,17)(H,15,16) YAGWRLOGRUMRSX-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 256.073 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14ClNO3 YAGWRLOGRUMRSX-UHFFFAOYSA-N YAGWRLOGRUMRSX Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012774848 CCMSLIB00012774848 34266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898129 3.93278 9.0 0.0010070801 256.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34266 1 AKOS026489423 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 256.073 255.066 1 Cc1c(C(=O)NC(C)CC(=O)O)ccc(Cl)c1 InChI=1S/C12H14ClNO3/c1-7-5-9(13)3-4-10(7)12(17)14-8(2)6-11(15)16/h3-5,8H,6H2,1-2H3,(H,14,17)(H,15,16) YAGWRLOGRUMRSX-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 256.073 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14ClNO3 YAGWRLOGRUMRSX-UHFFFAOYSA-N YAGWRLOGRUMRSX Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012774848 CCMSLIB00013576177 4676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.898126 0.0 9.0 0.0 199.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4676 1 Delta-Dodecalactone (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 199.169 198.162 1 CCCCCCCC1CCCC(=O)O1 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 199.169 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O2 QRPLZGZHJABGRS-UHFFFAOYSA-N QRPLZGZHJABGRS Organoheterocyclic compounds Lactones Delta valerolactones Fatty esters Lactones Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576177 CCMSLIB00013940615 72822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898125 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72822 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00006679010 38803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.898086 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38803 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00011434811 3569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89807 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3569 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 4115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89807 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4115 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 3507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89807 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3507 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 67227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89807 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67227 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 66931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89807 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66931 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 66891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89807 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66891 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00006582520 10933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.898069 3.62023 12.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10933 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00000853386 65689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898058 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65689 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 65747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898058 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65747 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 65751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898058 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65751 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 65691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898058 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65691 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 65701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898058 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65701 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 65699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.898058 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65699 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000567923 64268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.898044 0.0 10.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64268 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00000853386 48520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89804 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48520 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89804 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48506 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89804 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48504 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89804 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48596 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89804 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48599 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 48523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89804 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48523 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00011435126 70061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.898038 0.0 7.0 0.0 258.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70061 1 GABA-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 258.206 257.199 1 CCCCCCCCCC(NCCCC(O)=O)=O InChI=1S/C14H27NO3/c1-2-3-4-5-6-7-8-10-13(16)15-12-9-11-14(17)18/h2-12H2,1H3,(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 258.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27NO3 BARYBGIAWGGBOE-UHFFFAOYSA-N BARYBGIAWGGBOE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435126 CCMSLIB00010122665 28117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.898036 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28117 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00013576291 37043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89802 0.0 10.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37043 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582283 55975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.897982 0.0 15.0 0.0 478.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55975 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582283 CCMSLIB00006582283 56157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.897982 0.0 15.0 0.0 478.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56157 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582283 CCMSLIB00013940615 1639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.897962 0.0 9.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1639 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00013576110 52429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897961 0.0 7.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52429 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00013576110 52433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897961 0.0 7.0 0.0 167.07 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52433 1 3-Phenyllactic acid (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 167.07 166.063 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 167.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O3 VOXXWSYKYCBWHO-QMMMGPOBSA-N VOXXWSYKYCBWHO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576110 CCMSLIB00003139626 14711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897957 0.0 6.0 0.0 229.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14711 1 Spectral Match to PyroGlu-Val from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 229.118 0.0 1 3 Positive GNPS-NIST14-MATCHES 229.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139626 CCMSLIB00003139626 14697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897957 0.0 6.0 0.0 229.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14697 1 Spectral Match to PyroGlu-Val from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 229.118 0.0 1 3 Positive GNPS-NIST14-MATCHES 229.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139626 CCMSLIB00003139626 14722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897957 0.0 6.0 0.0 229.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14722 1 Spectral Match to PyroGlu-Val from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 229.118 0.0 1 3 Positive GNPS-NIST14-MATCHES 229.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139626 CCMSLIB00003139626 14690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897957 0.0 6.0 0.0 229.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14690 1 Spectral Match to PyroGlu-Val from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 229.118 0.0 1 3 Positive GNPS-NIST14-MATCHES 229.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139626 CCMSLIB00003139626 14689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897957 0.0 6.0 0.0 229.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14689 1 Spectral Match to PyroGlu-Val from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 229.118 0.0 1 3 Positive GNPS-NIST14-MATCHES 229.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139626 CCMSLIB00003139626 14785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897957 0.0 6.0 0.0 229.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14785 1 Spectral Match to PyroGlu-Val from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 229.118 0.0 1 3 Positive GNPS-NIST14-MATCHES 229.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139626 CCMSLIB00006581974 32360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897955 4.19327 17.0 0.0020141602 480.334 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32360 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00011434996 8684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897948 0.0 14.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8684 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 9145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897948 0.0 14.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9145 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 8946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897948 0.0 14.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8946 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 9014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897948 0.0 14.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9014 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 30538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897948 0.0 14.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30538 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 30672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897948 0.0 14.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30672 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 30704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897948 0.0 14.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30704 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00000853386 39442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897907 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39442 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 39437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897907 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39437 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 39443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897907 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39443 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 39435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897907 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39435 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 39436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897907 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39436 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 39434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897907 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39434 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00013641487 87734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897905 2.06643 9.0 0.0010070801 487.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87734 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00013641487 41951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.897905 2.06643 9.0 0.0010070801 487.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41951 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00013641487 41753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.897905 2.06643 9.0 0.0010070801 487.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41753 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00013641487 66574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897905 2.06643 9.0 0.0010070801 487.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66574 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00013940615 490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897864 0.0 9.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_490 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00003137402 9905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897859 0.0 8.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9905 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00011432467 2753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897854 2.24107 19.0 0.0010070801 449.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2753 1 1,3-diaminopropane-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 449.374 448.366 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O3/c1-17(5-8-24(32)29-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,30-31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1 1 Positive BILELIB19 449.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O3 CKINLYUESGTGNK-KYNCMJSCSA-N CKINLYUESGTGNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432467 CCMSLIB00011432471 17717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897839 2.17329 19.0 0.0010070801 463.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17717 1 Putrescine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 463.389 462.382 1 NCCCCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O InChI=1S/C28H50N2O3/c1-18(6-9-25(33)30-15-5-4-14-29)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(31)16-19(27)17-24(26)32/h18-24,26,31-32H,4-17,29H2,1-3H3,(H,30,33)/t18-,19+,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1 1 Positive BILELIB19 463.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H50N2O3 LHLFDMOBWVGAJE-XFHNMMOESA-N LHLFDMOBWVGAJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432471 CCMSLIB00005464535 81932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897837 2.72146 7.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81932 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00012372234 55867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897836 0.0 7.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55867 1 SCHEMBL4159712 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 250.144 249.136 1 Cc1cc(C(=O)NC(CC(C)C)C(=O)O)ccc1 InChI=1S/C14H19NO3/c1-9(2)7-12(14(17)18)15-13(16)11-6-4-5-10(3)8-11/h4-6,8-9,12H,7H2,1-3H3,(H,15,16)(H,17,18) NXVNYFBAKNMHHU-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 NXVNYFBAKNMHHU-UHFFFAOYSA-N NXVNYFBAKNMHHU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012372234 CCMSLIB00005463721 84956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.897836 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84956 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00010111622 20592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897836 0.0 7.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20592 1 Bisabolol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111622 CCMSLIB00005465047 87836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.897805 0.0 13.0 0.0 369.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87836 1 """methyl (4R,E)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 369.279 404.293 1 C[C@H](/C=C/C(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h5,8,15-21,23,26-27H,6-7,9-14H2,1-4H3/b8-5+/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 369.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H40O4 AJOPHDUNANPFKQ-VEEBWJHKSA-N AJOPHDUNANPFKQ Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465047 CCMSLIB00005464535 41721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897798 2.72146 7.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41721 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00010108403 4126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897775 2.96956 6.0 0.0010070801 339.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4126 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897775 2.96956 6.0 0.0010070801 339.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3915 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897775 2.96956 6.0 0.0010070801 339.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3807 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897775 2.96956 6.0 0.0010070801 339.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3463 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897775 2.96956 6.0 0.0010070801 339.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3589 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897775 2.96956 6.0 0.0010070801 339.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3674 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897775 2.96956 6.0 0.0010070801 339.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3453 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897775 2.96956 6.0 0.0010070801 339.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3986 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010108403 3514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897775 2.96956 6.0 0.0010070801 339.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3514 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 339.134 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 339.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108403 CCMSLIB00010122199 39242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897724 5.32976 7.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39242 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00011434811 18241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897723 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18241 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 80474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897723 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80474 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 79891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897723 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79891 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 19194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897723 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19194 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 79945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897723 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79945 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 18145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897723 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18145 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011432527 17322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.897672 1.71828 7.0 0.0009765625 568.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17322 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 568.336 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 568.336 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432527 CCMSLIB00005766958 15264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897602 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15264 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013641507 46271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8976 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46271 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 6041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8976 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6041 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 6320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8976 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6320 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 46223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8976 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46223 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 51827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.897564 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51827 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 51604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.897564 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51604 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 79752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897564 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79752 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 79712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897564 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79712 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00006582311 3358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897561 6.0023 13.0 0.0030212402 503.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3358 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 503.347 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 503.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582311 CCMSLIB00005463721 63623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897546 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63623 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00010111622 2494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897525 0.0 7.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2494 1 Bisabolol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111622 CCMSLIB00005435510 80895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897517 2.16859 14.0 0.0009765625 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80895 1 glycochenodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 450.321 449.314 1 640-79-9 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21+,24-,25?,26?/m0/s1 1 Positive BILELIB19 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435510 CCMSLIB00012079086 72668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897482 2.02508 18.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72668 1 tyraminodeoxycholic acid (tyramine-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079086 CCMSLIB00012079086 10353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897482 2.02508 18.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10353 1 tyraminodeoxycholic acid (tyramine-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079086 CCMSLIB00003138970 66029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897475 0.0 12.0 0.0 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66029 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00013641405 20954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897429 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20954 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 64382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.897429 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64382 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 20894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897429 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20894 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 64286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.897429 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64286 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00003135123 4336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897427 0.0 17.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4336 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00013576260 2717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897403 0.0 8.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2717 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00005465738 35216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.8974 0.0 14.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35216 1 """(4R)-4-((3R,5S,7R,8R,9S,10S,13S,14S,16R)-3,7,16-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 [H][C@@]1([C@H](O)C[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 PFMAXGIVRQIQPX-JSFQCDATSA-N PFMAXGIVRQIQPX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465738 CCMSLIB00005736064 7155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897369 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7155 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00010122665 65853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897323 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65853 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122199 16175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.897314 0.0 8.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16175 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00005465381 79729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897311 0.0 18.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79729 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00006582205 22169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897293 1.98877 13.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22169 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00006582205 22153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897293 1.98877 13.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22153 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00010110864 27830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897274 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27830 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00012176429 62606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89727 0.0 7.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62606 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00013583465 85897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.897231 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85897 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00006581995 420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897189 0.0 16.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_420 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00000853386 11636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897166 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11636 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 11655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897166 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11655 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 11634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897166 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11634 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 11632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897166 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11632 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 11630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897166 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11630 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 11647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.897166 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11647 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00011432558 16387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.897076 1.64025 13.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16387 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432558 CCMSLIB00010109927 39721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.897058 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39721 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109927 CCMSLIB00005465381 12743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.897043 0.0 17.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12743 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00006582190 58640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89704 0.0 13.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58640 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00005464535 55760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897038 2.72146 7.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55760 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005465577 39951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.897013 2.02093 14.0 0.0010070801 498.324 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39951 1 """2-((4R)-4-((3R,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 498.325 497.318 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(C)CCS(=O)(O)=O)=O)C """InChI=1S/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33)/t18-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1""" 1 Positive BILELIB19 498.325 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO5S MFDHSRQWKNAICJ-JSZKKBQESA-N MFDHSRQWKNAICJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465577 CCMSLIB00011434770 35046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89698 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35046 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 35040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89698 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35040 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 35048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89698 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35048 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 35034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89698 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35034 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 35036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89698 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35036 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 35038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89698 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35038 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00006679010 71051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896966 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71051 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00012176430 23068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896962 0.0 7.0 0.0 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23068 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00016212493 4062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896962 2.40251 10.0 0.0010070801 419.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4062 1 4-methyl-2-thiophenecarboxylic-acid_cinchonine [CCS=201.32765197753906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 419.179 418.171 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1cc(C)cs1)c1ccnc2ccccc12 InChI=1S/C25H26N2O2S/c1-3-17-14-27-11-9-18(17)13-22(27)24(29-25(28)23-12-16(2)15-30-23)20-8-10-26-21-7-5-4-6-19(20)21/h3-8,10,12,15,17-18,22,24H,1,9,11,13-14H2,2H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 419.179 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H26N2O2S IKONTBDVHSYDPA-OVFSYLBISA-N IKONTBDVHSYDPA Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212493 CCMSLIB00016212493 71126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896962 2.40251 10.0 0.0010070801 419.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71126 1 4-methyl-2-thiophenecarboxylic-acid_cinchonine [CCS=201.32765197753906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 419.179 418.171 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1cc(C)cs1)c1ccnc2ccccc12 InChI=1S/C25H26N2O2S/c1-3-17-14-27-11-9-18(17)13-22(27)24(29-25(28)23-12-16(2)15-30-23)20-8-10-26-21-7-5-4-6-19(20)21/h3-8,10,12,15,17-18,22,24H,1,9,11,13-14H2,2H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 419.179 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H26N2O2S IKONTBDVHSYDPA-OVFSYLBISA-N IKONTBDVHSYDPA Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212493 CCMSLIB00000853386 61430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896932 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61430 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 61432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896932 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61432 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 61439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896932 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61439 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 61437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896932 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61437 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 61462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896932 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61462 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 61466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896932 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61466 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00016340128 61508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89693 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61508 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 20945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89693 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20945 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 21125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89693 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21125 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 61232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89693 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61232 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 61575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89693 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61575 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 61705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89693 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61705 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 21095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89693 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21095 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00006115571 22602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896924 4.40494 14.0 0.0019836426 450.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22602 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115571 CCMSLIB00016212497 913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896923 0.0 10.0 0.0 363.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_913 1 crotonic-acid_cinchonine [CCS=186.5314178466797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 363.207 362.2 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/C)c1ccnc2ccccc12 InChI=1S/C23H26N2O2/c1-3-7-22(26)27-23(19-10-12-24-20-9-6-5-8-18(19)20)21-14-17-11-13-25(21)15-16(17)4-2/h3-10,12,16-17,21,23H,2,11,13-15H2,1H3/b7-3+/t16-,17-,21-,23-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 363.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H26N2O2 AJNQYQAETVSUMT-FMVLNQIWSA-N AJNQYQAETVSUMT Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212497 CCMSLIB00016212497 60418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896923 0.0 10.0 0.0 363.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60418 1 crotonic-acid_cinchonine [CCS=186.5314178466797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 363.207 362.2 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/C)c1ccnc2ccccc12 InChI=1S/C23H26N2O2/c1-3-7-22(26)27-23(19-10-12-24-20-9-6-5-8-18(19)20)21-14-17-11-13-25(21)15-16(17)4-2/h3-10,12,16-17,21,23H,2,11,13-15H2,1H3/b7-3+/t16-,17-,21-,23-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 363.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H26N2O2 AJNQYQAETVSUMT-FMVLNQIWSA-N AJNQYQAETVSUMT Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212497 CCMSLIB00006582427 60735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89689 3.86329 14.0 0.0020141602 521.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60735 1 Gln-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-26(35)31-23(27(36)37)7-8-25(30)34)19-5-6-20-18-15-24(33)22-14-17(32)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 RREHMGJXGBNQTM-HUXYLRTPSA-N RREHMGJXGBNQTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582427 CCMSLIB00011432456 18096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896884 2.16405 21.0 0.0010070801 465.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18096 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00000853386 77247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89688 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77247 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 77208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89688 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77208 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 77255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89688 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77255 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 77199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89688 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77199 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 77204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89688 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77204 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 77195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89688 2.32992 7.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77195 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00016212183 55909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896859 0.0 11.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55909 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 55920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896859 0.0 11.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55920 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 55867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896859 0.0 11.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55867 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00010109926 79176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896816 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79176 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013576709 86731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.8968 0.0 11.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86731 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.05 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576709 CCMSLIB00013583465 79730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896793 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79730 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00006582124 2911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896737 1.68553 16.0 0.0009765625 579.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2911 1 Trp-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O5/c1-20(8-13-32(40)37-30(33(41)42)16-21-19-36-29-7-5-4-6-24(21)29)26-11-12-27-25-10-9-22-17-23(38)14-15-34(22,2)28(25)18-31(39)35(26,27)3/h4-7,19-20,22-23,25-28,30-31,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22-,23-,25+,26-,27+,28+,30?,31+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 LXYFNICVBDMTSH-SFOVIOFSSA-N LXYFNICVBDMTSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582124 CCMSLIB00012366227 5434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.8967 2.67742 13.0 0.0010070801 376.137 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5434 1 STK717274 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 376.138 375.13 1 CSCC[C@H](NC(=O)C(C)c1cc(F)c(-c2ccccc2)cc1)C(=O)O InChI=1S/C20H22FNO3S/c1-13(19(23)22-18(20(24)25)10-11-26-2)15-8-9-16(17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 GTVDYUJJBBUOKB-UWBLVGDVSA-N 1 Positive MSNLIB-POSITIVE 376.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H22FNO3S GTVDYUJJBBUOKB-UWBLVGDVSA-N GTVDYUJJBBUOKB Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012366227 CCMSLIB00000853386 34742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896699 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34742 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 34717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896699 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34717 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 34704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896699 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34704 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 34701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896699 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34701 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 34715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896699 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34715 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 34750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896699 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34750 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006680088 1778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.896683 2.07942 15.0 0.0010070801 484.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1778 1 TAUROLITHOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038683 M+H 484.309 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O """InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1""" 3 positive MONA 484.309 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO5S QBYUNVOYXHFVKC-GBURMNQMSA-N QBYUNVOYXHFVKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680088 CCMSLIB00016339552 74194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896647 4.13028 6.0 0.0009918213 240.135 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74194 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 73794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896647 4.13028 6.0 0.0009918213 240.135 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73794 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 74215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896647 4.13028 6.0 0.0009918213 240.135 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74215 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 73867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896647 4.13028 6.0 0.0009918213 240.135 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73867 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 75313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896647 4.13028 6.0 0.0009918213 240.135 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75313 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 51934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896647 4.13028 6.0 0.0009918213 240.135 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51934 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 74175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896647 4.13028 6.0 0.0009918213 240.135 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74175 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 74386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896647 4.13028 6.0 0.0009918213 240.135 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74386 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 74121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896647 4.13028 6.0 0.0009918213 240.135 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74121 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 74310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896647 4.13028 6.0 0.0009918213 240.135 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74310 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 73987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896647 4.13028 6.0 0.0009918213 240.135 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73987 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 75391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896647 4.13028 6.0 0.0009918213 240.135 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75391 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00006582116 8177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896624 2.09663 14.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8177 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00006582628 84364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896562 0.0 20.0 0.0 566.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84364 1 Citrulline-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 566.38 565.373 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-23(35)33-22(27(38)39)5-4-14-32-28(31)40)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(34)15-21(30)25(36)26(24)37/h16-22,24-26,34,36-37H,4-15H2,1-3H3,(H,33,35)(H,38,39)(H3,31,32,40)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 566.38 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-UPLFVSOVSA-N DEGZERHELDWHIJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582628 CCMSLIB00006581978 32409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89653 1.86603 21.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32409 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581978 CCMSLIB00006582166 32730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896526 1.86953 14.0 0.0009765625 522.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32730 1 Phe-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-23-19-29(36)27-18-22(35)13-15-33(27,3)26(23)14-16-32(24,25)2/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 QACHFJUEZNFUSH-WBSJDDGASA-N QACHFJUEZNFUSH Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582166 CCMSLIB00003139802 81089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896511 6.62304 6.0 0.0010070801 152.056 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81089 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 152.057 0.0 1 73405 3 Positive GNPS-NIST14-MATCHES 152.057 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139802 CCMSLIB00011434760 34307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896504 0.0 6.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34307 1 Phe-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 250.144 249.136 1 CCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434760 CCMSLIB00011434760 40249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.896504 0.0 6.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40249 1 Phe-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 250.144 249.136 1 CCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434760 CCMSLIB00011434821 42443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896487 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42443 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896487 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42602 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896487 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42505 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896487 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42559 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896487 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42489 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896487 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42508 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896487 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42556 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896487 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42480 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896487 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42621 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896487 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42618 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896487 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42446 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 42593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896487 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42593 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00003136744 49322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896464 0.0 15.0 0.0 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49322 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136744 CCMSLIB00010010932 87654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896438 2.58049 6.0 0.0010070801 390.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87654 1 Tau-C18:1 ESI qTof Crude Dorrestein Emily Gentry M+H 390.267 389.26 1 O=C(NCCS(=O)(O)=O)CCCCCCCC=CCCCCCCCC InChI=1S/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 390.267 UPDATE-SINGLE-ANNOTATED-SILVER Silver C20H39NO4S KOGRJTUIKPMZEJ-UHFFFAOYSA-N KOGRJTUIKPMZEJ Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010932 CCMSLIB00013641507 21121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896436 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21121 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 61489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896436 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61489 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 61559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896436 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61559 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 61641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896436 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61641 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 21169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896436 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21169 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00006582252 64210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896418 36.31922 17.0 0.019042969 524.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64210 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582252 CCMSLIB00006582252 64208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896418 36.31922 17.0 0.019042969 524.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64208 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582252 CCMSLIB00006582252 64212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896418 36.31922 17.0 0.019042969 524.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64212 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582252 CCMSLIB00006680044 78640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896366 1.88769 19.0 0.0009765625 517.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78640 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00013641507 69157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896361 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69157 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 86125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.896361 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86125 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 69051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896361 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69051 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 69294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896361 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69294 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 86037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.896361 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86037 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00000567923 1638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896346 3.47226 12.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1638 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00011432510 85419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896318 1.691 20.0 0.0009765625 577.506 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85419 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00011434770 9388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896315 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9388 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00005464771 9191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896303 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9191 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464771 CCMSLIB00013641405 19778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896296 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19778 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 19823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.896296 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19823 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 31828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896296 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31828 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00013641405 32068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896296 0.0 6.0 0.0 263.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32068 1 3-hydroxybutyroyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.139 262.132 1 CC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19)""" """InChI=1S/C14H18N2O3/c1-9(17)6-14(19)15-5-4-10-8-16-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H,15,19) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 263.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O3 XAQXCTJVOOKNLA-UHFFFAOYSA-N XAQXCTJVOOKNLA Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641405 CCMSLIB00010122751 31913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.896284 2.18382 20.0 0.0010070801 461.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31913 1 Oxytetracycline hydrochloride///oxytetracycline///Oxytetracycline CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 461.155 0.0 1 CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 """InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1""" 3 Positive BERKELEY-LAB 461.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H24N2O9 IWVCMVBTMGNXQD-UHFFFAOYSA-N IWVCMVBTMGNXQD Polycyclic aromatic polyketides Tetracyclines Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122751 CCMSLIB00011435676 6244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896279 1.75814 7.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6244 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 68855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896279 1.75814 7.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68855 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00000567923 38211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896277 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38211 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00010109855 87653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89624 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87653 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00000569952 76665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896219 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76665 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00013641507 75985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89617 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75985 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 76268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89617 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76268 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 76263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89617 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76263 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 76223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89617 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76223 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 30474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896145 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30474 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 30301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896145 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30301 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 68852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.896145 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68852 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 30386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.896145 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30386 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 68799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.896145 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68799 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013576474 38694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.896102 0.0 12.0 0.0 868.504 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38694 1 Alpha-Solanine (known structural isomers: 0; isobaric peaks in run: 10) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 868.504 867.498 1 C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 868.504 UPDATE-SINGLE-ANNOTATED-GOLD Gold C45H73NO15 ZGVSETXHNHBTRK-UDJLNJFBSA-N ZGVSETXHNHBTRK Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576474 CCMSLIB00005435572 3831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8961 1.03801 17.0 0.0010375977 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3831 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.601 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572 CCMSLIB00005435572 3826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8961 1.03801 17.0 0.0010375977 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3826 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.601 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572 CCMSLIB00005435572 3739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8961 1.03801 17.0 0.0010375977 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3739 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.601 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572 CCMSLIB00005435572 3787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8961 1.03801 17.0 0.0010375977 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3787 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.601 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572 CCMSLIB00005435572 3809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8961 1.03801 17.0 0.0010375977 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3809 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.601 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572 CCMSLIB00005435572 3829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8961 1.03801 17.0 0.0010375977 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3829 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.601 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572 CCMSLIB00005435572 3818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8961 1.03801 17.0 0.0010375977 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3818 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.601 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572 CCMSLIB00005435572 3712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8961 1.03801 17.0 0.0010375977 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3712 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.601 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572 CCMSLIB00005435572 3779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8961 1.03801 17.0 0.0010375977 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3779 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.601 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572 CCMSLIB00005435572 3782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8961 1.03801 17.0 0.0010375977 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3782 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.601 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572 CCMSLIB00005435572 3805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8961 1.03801 17.0 0.0010375977 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3805 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.601 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572 CCMSLIB00005435572 3727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8961 1.03801 17.0 0.0010375977 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3727 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.601 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572 CCMSLIB00005435572 3754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8961 1.03801 17.0 0.0010375977 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3754 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.601 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572 CCMSLIB00005435572 3776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8961 1.03801 17.0 0.0010375977 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3776 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.601 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572 CCMSLIB00005435547 55728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896038 0.0 12.0 0.0 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55728 1 hyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 83-49-8 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435547 CCMSLIB00005788126 58438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.896021 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58438 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00006582238 61541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.896014 1.92736 13.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61541 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582238 CCMSLIB00010011512 49274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.895972 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49274 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 58380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895972 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58380 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00006582509 40560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895955 2.09663 17.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40560 1 Ser-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582509 CCMSLIB00005766958 70774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89592 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70774 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00000479747 21465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.895875 49.44086 6.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21465 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00005465073 16677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895853 0.0 15.0 0.0 496.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16677 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 496.309 513.312 1 C[C@H](CCC(N(C)CCS(=O)(O)=O)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C27H47NO6S/c1-17(5-8-24(31)28(4)13-14-35(32,33)34)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(29)15-18(26)16-23(25)30/h17-23,25,29-30H,5-16H2,1-4H3,(H,32,33,34)/t17-,18+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1""" 1 Positive BILELIB19 496.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO6S CJLZGUJUXDRHJQ-WGWZZZELSA-N CJLZGUJUXDRHJQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465073 CCMSLIB00010120210 23827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895831 2.57378 18.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23827 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00006582195 56739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.895809 1.98501 13.0 0.0010070801 507.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56739 1 Asn-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H46N2O6/c1-15(4-7-24(34)30-21(26(35)36)14-23(29)33)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(31)12-16(27)13-22(25)32/h15-22,25,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 CHFOVLMTXSAFKC-AIWLQGPISA-N CHFOVLMTXSAFKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582195 CCMSLIB00006582195 56032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895809 1.98501 13.0 0.0010070801 507.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56032 1 Asn-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H46N2O6/c1-15(4-7-24(34)30-21(26(35)36)14-23(29)33)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(31)12-16(27)13-22(25)32/h15-22,25,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 CHFOVLMTXSAFKC-AIWLQGPISA-N CHFOVLMTXSAFKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582195 CCMSLIB00005464592 55998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895808 2.24642 16.0 0.0010070801 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55998 1 GLYCOCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 448.305 465.309 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 1 Positive GNPS-MSMLS 448.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464592 CCMSLIB00011434770 19299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.895767 2.05811 11.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19299 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 19296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.895767 2.05811 11.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19296 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 19293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.895767 2.05811 11.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19293 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434800 2394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.895765 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2394 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 2284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.895765 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2284 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 2449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.895765 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2449 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 76814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895765 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76814 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 76978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895765 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76978 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 77077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895765 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77077 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00010122665 31853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.895747 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31853 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00011432614 6863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895707 1.92017 10.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6863 1 Phe-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432614 CCMSLIB00005464771 40513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895698 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40513 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464771 CCMSLIB00016338934 59682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895694 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59682 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 53099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.895694 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53099 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 52960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.895694 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52960 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 52903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.895694 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52903 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 59598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895694 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59598 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 59732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895694 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59732 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 53104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.895694 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53104 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00006118698 20266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.895688 0.0 10.0 0.0 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20266 1 (-)-Cinchonidine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 295.181 0.0 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cccc4)O InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 295.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-KODHJQJWSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118698 CCMSLIB00010110164 33018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895663 0.0 15.0 0.0 359.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33018 1 3a-hydroxy-5b-cholan-24-oate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 359.294 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C """InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 359.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O3 SMEROWZSTRWXGI-UHFFFAOYSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110164 CCMSLIB00011432720 9077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895648 3.79773 10.0 0.0020141602 530.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9077 1 His-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O5 XTVWUFJAQMCVQZ-KZPTXJDASA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432720 CCMSLIB00006581917 85865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895602 2.4727 15.0 0.0010070801 407.28 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85865 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00010122665 15727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895596 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15727 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006585006 61532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895586 3.62023 12.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61532 1 Tyr-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006585006 CCMSLIB00006680098 1777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.895562 0.0 16.0 0.0 484.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1777 1 TAUROLITHOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038815 M+H 484.309 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O """InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1""" 3 positive MONA 484.309 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO5S QBYUNVOYXHFVKC-GBURMNQMSA-N QBYUNVOYXHFVKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680098 CCMSLIB00006582311 32784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895475 4.00153 14.0 0.0020141602 503.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32784 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 503.347 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 503.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582311 CCMSLIB00006679010 58850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.895448 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58850 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 71647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.895398 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71647 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582106 55948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895384 0.0 15.0 0.0 524.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55948 1 Met-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-10-26(33)30-24(27(34)35)12-14-36-4)21-8-9-22-20-7-6-18-15-19(31)11-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S LKUHGQIXJRDHNR-LSFYHZGBSA-N LKUHGQIXJRDHNR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582106 CCMSLIB00006582106 56105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895384 0.0 15.0 0.0 524.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56105 1 Met-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-10-26(33)30-24(27(34)35)12-14-36-4)21-8-9-22-20-7-6-18-15-19(31)11-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S LKUHGQIXJRDHNR-LSFYHZGBSA-N LKUHGQIXJRDHNR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582106 CCMSLIB00006582106 56685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.895384 0.0 15.0 0.0 524.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56685 1 Met-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-10-26(33)30-24(27(34)35)12-14-36-4)21-8-9-22-20-7-6-18-15-19(31)11-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S LKUHGQIXJRDHNR-LSFYHZGBSA-N LKUHGQIXJRDHNR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582106 CCMSLIB00006582106 56797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.895384 0.0 15.0 0.0 524.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56797 1 Met-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-10-26(33)30-24(27(34)35)12-14-36-4)21-8-9-22-20-7-6-18-15-19(31)11-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S LKUHGQIXJRDHNR-LSFYHZGBSA-N LKUHGQIXJRDHNR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582106 CCMSLIB00013055222 40683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895367 4.27249 11.0 0.0019836426 464.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40683 1 TAURODEOXYCHOLIC ACID ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 464.283 499.297 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 AWDRATDZQPNJFN-VAYUFCLWSA-N 1 Positive MSNLIB-POSITIVE 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013055222 CCMSLIB00006582418 58646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89536 0.0 12.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58646 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582418 CCMSLIB00012831765 60560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.895342 0.0 6.0 0.0 257.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60560 1 AKOS000141370 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 257.095 256.088 1 CC(C)(C)CC(=O)Nc1nc(CC(=O)O)cs1 InChI=1S/C11H16N2O3S/c1-11(2,3)5-8(14)13-10-12-7(6-17-10)4-9(15)16/h6H,4-5H2,1-3H3,(H,15,16)(H,12,13,14) RTVQDVQCMPHRJU-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 257.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H16N2O3S RTVQDVQCMPHRJU-UHFFFAOYSA-N RTVQDVQCMPHRJU Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012831765 CCMSLIB00011432509 20816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.895335 3.3937 20.0 0.0020141602 593.502 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20816 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00011432509 64168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895335 3.3937 20.0 0.0020141602 593.502 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64168 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00016340744 57053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.895332 0.0 14.0 0.0 384.326 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57053 1 Candidate 2-phenethylamine-C18:2 (delta mass:262.2297) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.326 384.326 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccccc1 InChI=1S/C26H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27-24-23-25-20-17-16-18-21-25/h14-22H,2-13,23-24H2,1H3,(H,27,28) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.326 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO SDARZDMRAOBQHW-UHFFFAOYSA-N SDARZDMRAOBQHW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340744 CCMSLIB00005465381 60912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895294 0.0 17.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60912 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00006679010 83019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.895292 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83019 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00013015818 55220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895278 0.0 10.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55220 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00005464463 12390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.895258 0.0 8.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12390 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00005464463 12371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.895258 0.0 8.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12371 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00006582718 13204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895213 1.79713 10.0 0.0010375977 577.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13204 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00005788126 3927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895183 2.61622 15.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3927 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00013641423 41421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89516 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41421 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 67968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89516 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67968 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641161 42994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.895128 2.56695 6.0 0.0010070801 392.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42994 1 3-hydroxy-cis-13-octadecenoyl histamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 392.326 391.32 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]cn1 """InChI=1S/C23H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27)18-23(28)25-17-16-21-19-24-20-26-21/h5-6,19-20,22,27H,2-4,7-18H2,1H3,(H,24,26)(H,25,28)/b6-5-""" """InChI=1S/C23H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27)18-23(28)25-17-16-21-19-24-20-26-21/h5-6,19-20,22,27H,2-4,7-18H2,1H3,(H,24,26)(H,25,28)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 392.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41N3O2 FLDQWZVGYCTKJS-WAYWQWQTSA-N FLDQWZVGYCTKJS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641161 CCMSLIB00013641161 42999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.895128 2.56695 6.0 0.0010070801 392.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42999 1 3-hydroxy-cis-13-octadecenoyl histamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 392.326 391.32 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]cn1 """InChI=1S/C23H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27)18-23(28)25-17-16-21-19-24-20-26-21/h5-6,19-20,22,27H,2-4,7-18H2,1H3,(H,24,26)(H,25,28)/b6-5-""" """InChI=1S/C23H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27)18-23(28)25-17-16-21-19-24-20-26-21/h5-6,19-20,22,27H,2-4,7-18H2,1H3,(H,24,26)(H,25,28)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 392.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41N3O2 FLDQWZVGYCTKJS-WAYWQWQTSA-N FLDQWZVGYCTKJS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641161 CCMSLIB00012773183 86820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89512 3.7287 6.0 0.0010070801 270.09 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86820 1 Z1888353643 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 270.089 269.082 1 CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 InChI=1S/C13H16ClNO3/c1-4-11(13(17)18)15(3)12(16)9-6-5-8(2)7-10(9)14/h5-7,11H,4H2,1-3H3,(H,17,18) CEOQPJQKXZQQBB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 270.089 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16ClNO3 CEOQPJQKXZQQBB-UHFFFAOYSA-N CEOQPJQKXZQQBB Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012773183 CCMSLIB00012773183 86764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89512 3.7287 6.0 0.0010070801 270.09 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86764 1 Z1888353643 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 270.089 269.082 1 CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 InChI=1S/C13H16ClNO3/c1-4-11(13(17)18)15(3)12(16)9-6-5-8(2)7-10(9)14/h5-7,11H,4H2,1-3H3,(H,17,18) CEOQPJQKXZQQBB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 270.089 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16ClNO3 CEOQPJQKXZQQBB-UHFFFAOYSA-N CEOQPJQKXZQQBB Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012773183 CCMSLIB00012773183 86832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89512 3.7287 6.0 0.0010070801 270.09 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86832 1 Z1888353643 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 270.089 269.082 1 CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 InChI=1S/C13H16ClNO3/c1-4-11(13(17)18)15(3)12(16)9-6-5-8(2)7-10(9)14/h5-7,11H,4H2,1-3H3,(H,17,18) CEOQPJQKXZQQBB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 270.089 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16ClNO3 CEOQPJQKXZQQBB-UHFFFAOYSA-N CEOQPJQKXZQQBB Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012773183 CCMSLIB00012773183 86762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89512 3.7287 6.0 0.0010070801 270.09 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86762 1 Z1888353643 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 270.089 269.082 1 CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1 InChI=1S/C13H16ClNO3/c1-4-11(13(17)18)15(3)12(16)9-6-5-8(2)7-10(9)14/h5-7,11H,4H2,1-3H3,(H,17,18) CEOQPJQKXZQQBB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 270.089 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16ClNO3 CEOQPJQKXZQQBB-UHFFFAOYSA-N CEOQPJQKXZQQBB Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012773183 CCMSLIB00010109926 66811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895092 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66811 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00011434770 62533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895074 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_62533 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 62531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895074 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_62531 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 62532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895074 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_62532 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00010117503 57224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.895065 3.61024 6.0 0.0010070801 278.952 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57224 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00013641507 75942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.895062 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75942 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 32019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895062 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32019 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 31945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895062 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31945 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 75897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.895062 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75897 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 31878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895062 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31878 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00016339106 61775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895057 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61775 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 61235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895057 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61235 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 61404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895057 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61404 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 20946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.895057 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20946 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 21034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.895057 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21034 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 21082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.895057 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21082 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 21242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.895057 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21242 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 61487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895057 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61487 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00013641507 30711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89504 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30711 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 46771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89504 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46771 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 46672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89504 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46672 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 46582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89504 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46582 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 30771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89504 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30771 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00010010623 39904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895038 0.0 10.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39904 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 7805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.895038 0.0 10.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7805 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 7522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.895038 0.0 10.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7522 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 7824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.895038 0.0 10.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7824 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 39429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895038 0.0 10.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39429 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 39932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895038 0.0 10.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39932 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00011432457 33208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.895022 2.25117 6.0 0.0010070801 447.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33208 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 447.358 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 447.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432457 CCMSLIB00010114531 85961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.895016 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85961 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00010010817 75007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894991 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75007 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 75539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894991 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75539 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00013641423 69280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894989 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69280 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 69295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894989 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69295 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 69281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894989 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69281 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00010122665 22960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894989 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22960 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00011432661 9112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894972 3.74596 14.0 0.001953125 521.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9112 1 Lys-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-12-27(35)32-25(28(36)37)6-4-5-15-31)22-10-11-23-21-9-8-19-16-20(33)13-14-29(19,2)24(21)17-26(34)30(22,23)3/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 NQGPNQJTMGFHLB-DTHHIQQKSA-N NQGPNQJTMGFHLB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432661 CCMSLIB00005736064 83650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894942 3.47226 12.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83650 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00011435443 53777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894936 0.0 6.0 0.0 386.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53777 1 Glu-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 386.29 385.283 1 CCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O InChI=1S/C21H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 386.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO5 KMAOMYOPEIRFLB-UHFFFAOYSA-N KMAOMYOPEIRFLB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435443 CCMSLIB00006679010 54721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894925 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54721 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00010124111 30648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894914 0.0 7.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30648 1 NEROLIDOL CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 C=CC(C)(O)CCC=C(C)CCC=C(C)C """InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O FQTLCLSUCSAZDY-UHFFFAOYSA-N FQTLCLSUCSAZDY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids|Monoterpenoids Acyclic monoterpenoids|Farnesane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124111 CCMSLIB00000853386 42083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894912 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42083 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 42081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894912 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42081 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 42089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894912 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42089 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 42093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894912 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42093 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 42075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894912 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42075 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 42077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894912 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42077 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894911 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21489 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894911 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21481 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894911 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21504 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894911 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21487 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894911 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21483 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 21500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894911 2.32992 7.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21500 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010010898 4408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894903 2.45787 6.0 0.0009765625 397.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4408 1 tryptamine-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 397.321 396.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 397.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C26H40N2O RIYWULUDEHOTOS-UHFFFAOYSA-N RIYWULUDEHOTOS Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010898 CCMSLIB00006115573 56743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894857 2.16859 14.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56743 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115573 CCMSLIB00006582657 12583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894857 2.04553 17.0 0.0010070801 492.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12583 1 Thr-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582657 CCMSLIB00013576226 66814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894847 0.0 7.0 0.0 303.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66814 1 Hesperetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.086 302.079 1 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N AIONOLUJZLIMTK Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576226 CCMSLIB00013576226 66809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894847 0.0 7.0 0.0 303.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66809 1 Hesperetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.086 302.079 1 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N AIONOLUJZLIMTK Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576226 CCMSLIB00006581983 29263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894843 1.81736 15.0 0.0009765625 537.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29263 1 Gln-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 CNGHUSPOYWEVTQ-OWWNDVJESA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581983 CCMSLIB00006581983 28952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894843 1.81736 15.0 0.0009765625 537.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28952 1 Gln-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 CNGHUSPOYWEVTQ-OWWNDVJESA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581983 CCMSLIB00006582004 32372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894807 0.0 17.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32372 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582004 CCMSLIB00005464852 64837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894799 0.0 19.0 0.0 498.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64837 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 498.288 515.292 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(NCCS(=O)(O)=O)=O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,22-,24+,25+,26-/m1/s1""" 1 Positive BILELIB19 498.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-GLHJPAOKSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464852 CCMSLIB00011432535 16340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894799 1.86945 16.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16340 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432535 CCMSLIB00011432535 16326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894799 1.86945 16.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16326 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432535 CCMSLIB00010010895 41326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.894796 29.45879 9.0 0.013000488 441.298 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41326 1 Trp-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 441.311 440.304 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C27H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h7-8,15-18,21,25,28H,2-6,9-14,19-20H2,1H3,(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 441.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H40N2O3 QFUCPTYPZYFNID-UHFFFAOYSA-N QFUCPTYPZYFNID Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010895 CCMSLIB00010010895 41460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.894796 29.45879 9.0 0.013000488 441.298 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41460 1 Trp-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 441.311 440.304 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C27H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h7-8,15-18,21,25,28H,2-6,9-14,19-20H2,1H3,(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 441.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H40N2O3 QFUCPTYPZYFNID-UHFFFAOYSA-N QFUCPTYPZYFNID Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010895 CCMSLIB00010010895 41307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.894796 29.45879 9.0 0.013000488 441.298 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41307 1 Trp-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 441.311 440.304 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C27H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h7-8,15-18,21,25,28H,2-6,9-14,19-20H2,1H3,(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 441.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H40N2O3 QFUCPTYPZYFNID-UHFFFAOYSA-N QFUCPTYPZYFNID Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010895 CCMSLIB00010010895 41429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.894796 29.45879 9.0 0.013000488 441.298 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41429 1 Trp-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 441.311 440.304 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C27H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h7-8,15-18,21,25,28H,2-6,9-14,19-20H2,1H3,(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 441.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H40N2O3 QFUCPTYPZYFNID-UHFFFAOYSA-N QFUCPTYPZYFNID Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010895 CCMSLIB00010010895 41428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.894796 29.45879 9.0 0.013000488 441.298 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41428 1 Trp-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 441.311 440.304 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC InChI=1S/C27H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h7-8,15-18,21,25,28H,2-6,9-14,19-20H2,1H3,(H,29,30)(H,31,32) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 441.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H40N2O3 QFUCPTYPZYFNID-UHFFFAOYSA-N QFUCPTYPZYFNID Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010895 CCMSLIB00011434770 59799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89479 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59799 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 59803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89479 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59803 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 59801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89479 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59801 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011432510 21980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894718 1.691 21.0 0.0009765625 577.506 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21980 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00005736064 11422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894701 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11422 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00006581917 42364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894696 2.39777 15.0 0.0009765625 407.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42364 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00005788126 67469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894692 0.0 17.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67469 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005723046 50481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89469 39.04549 9.0 0.011993408 307.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50481 1 NCGC00170014-03!(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 307.165 306.158 1 COC1=C(O)C=CC(\\C=C\\C(=O)NCCCCNC(C)=O)=C1 InChI=1S/C16H22N2O4/c1-12(19)17-9-3-4-10-18-16(21)8-6-13-5-7-14(20)15(11-13)22-2/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)/b8-6+ 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 307.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22N2O4 ZVMGKOAHBAIHLO-SOFGYWHQSA-N ZVMGKOAHBAIHLO Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723046 CCMSLIB00005723046 50483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89469 39.04549 9.0 0.011993408 307.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50483 1 NCGC00170014-03!(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 307.165 306.158 1 COC1=C(O)C=CC(\\C=C\\C(=O)NCCCCNC(C)=O)=C1 InChI=1S/C16H22N2O4/c1-12(19)17-9-3-4-10-18-16(21)8-6-13-5-7-14(20)15(11-13)22-2/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)/b8-6+ 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 307.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22N2O4 ZVMGKOAHBAIHLO-SOFGYWHQSA-N ZVMGKOAHBAIHLO Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723046 CCMSLIB00003136374 38213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894675 3.82577 8.0 0.0010070801 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38213 1 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H-H2O 263.236 0.0 1 2420566 3 Positive GNPS-NIST14-MATCHES 263.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136374 CCMSLIB00012079084 80949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89466 2.10531 17.0 0.0010070801 478.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80949 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00013641507 19836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894636 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19836 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 32134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894636 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32134 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 31886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894636 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31886 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 19849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894636 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19849 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00000853386 312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894632 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_312 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894632 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_323 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894632 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_310 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894632 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_322 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894632 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_345 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894632 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_344 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006679010 48513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894629 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48513 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00003135514 49107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894611 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49107 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00006680127 80549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894597 0.0 19.0 0.0 533.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80549 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 3 positive MONA 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127 CCMSLIB00005766958 12909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894586 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12909 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00003138970 67607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894581 2.644 10.0 0.0009765625 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67607 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00006582177 49536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894555 4.22844 14.0 0.0020141602 476.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49536 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006679010 40102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89455 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40102 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 16258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894545 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16258 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582458 63478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894542 2.03719 16.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63478 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582458 CCMSLIB00016338934 78136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89454 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78136 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 19900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89454 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19900 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 19795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89454 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19795 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 20196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89454 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20196 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 20188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89454 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20188 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 78188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89454 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78188 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 78351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89454 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78351 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 78345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89454 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78345 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00003137232 40792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894529 5.44717 6.0 0.0009918213 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40792 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1 60184 3 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00012728788 58602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894498 0.0 9.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58602 1 """2,4,6-Tri-tert-butylphenol""" ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O PFEFOYRSMXVNEL-UHFFFAOYSA-N 1 Positive ECRFS_DB 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728788 CCMSLIB00000567923 84952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.894469 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84952 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00006120814 82902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894463 0.0 8.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82902 1 D-PANTOTHENIC ACID - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 220.118 0.0 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006120814 CCMSLIB00016340538 66 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894411 0.0 7.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 23892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894411 0.0 7.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23892 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 23877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894411 0.0 7.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23877 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 45 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894411 0.0 7.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00006582520 80926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894405 5.48519 11.0 0.0030517578 556.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80926 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00005766805 26803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89437 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26803 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006581995 19398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894356 1.81723 14.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19398 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 19332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894356 1.81723 14.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19332 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 19338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894356 1.81723 14.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19338 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 25875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.894356 1.81723 14.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25875 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 25595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.894356 1.81723 14.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25595 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 26230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.894356 1.81723 14.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26230 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 19344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894356 1.81723 14.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19344 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 19392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894356 1.81723 14.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19392 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 19404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894356 1.81723 14.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19404 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00016340998 17659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894345 0.0 8.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17659 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 17752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894345 0.0 8.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17752 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 17866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894345 0.0 8.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17866 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00003137232 3507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.894267 5.44717 6.0 0.0009918213 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3507 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1 60184 3 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00005464771 17472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894213 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17472 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464771 CCMSLIB00005464771 17604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894213 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17604 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464771 CCMSLIB00006582292 22963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894177 1.81285 14.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22963 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006581999 23533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894166 1.8659 18.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23533 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581999 CCMSLIB00006581999 23596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894166 1.8659 18.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23596 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581999 CCMSLIB00003136045 28279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894153 2.64399 14.0 0.0009765625 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28279 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.352 386.355 1 57885 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 3 Positive GNPS-NIST14-MATCHES 369.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136045 CCMSLIB00012377028 4019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.894136 0.0 11.0 0.0 327.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4019 1 2-[(Furan-2-carbonyl)-amino]-3-(1H-indol-3-yl)-propionic acid ethyl ester ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 327.134 326.127 1 CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccco1 InChI=1S/C18H18N2O4/c1-2-23-18(22)15(20-17(21)16-8-5-9-24-16)10-12-11-19-14-7-4-3-6-13(12)14/h3-9,11,15,19H,2,10H2,1H3,(H,20,21) WHEOLGGFCJQGHX-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 327.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H18N2O4 WHEOLGGFCJQGHX-UHFFFAOYSA-N WHEOLGGFCJQGHX Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012377028 CCMSLIB00016340998 67050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894127 0.0 7.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67050 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 67083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894127 0.0 7.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67083 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00016340998 67112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.894127 0.0 7.0 0.0 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67112 1 Candidate Tyramine-C18:2 (delta mass:262.2293) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.321 400.321 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340998 CCMSLIB00006679010 64008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.894107 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64008 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00013576287 51897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893997 2.43407 6.0 0.0009765625 401.204 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51897 1 Neotame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 401.205 378.215 1 CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 401.205 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576287 CCMSLIB00006581917 27846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893996 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27846 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00011432630 9119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893987 5.55533 11.0 0.0029907227 538.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9119 1 Tyr-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 GADRVMPNTDRMDU-NVBOXNOUSA-N GADRVMPNTDRMDU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432630 CCMSLIB00016341133 21314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893981 2.3789 6.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21314 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 21252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893981 2.3789 6.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21252 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 21367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893981 2.3789 6.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21367 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 21566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893981 2.3789 6.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21566 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00010122665 54564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893974 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54564 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00016340395 12988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893874 0.0 7.0 0.0 331.202 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12988 1 Candidate Tryptophan-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 331.202 331.202 0 CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 331.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340395 CCMSLIB00016340395 1148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893874 0.0 7.0 0.0 331.202 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1148 1 Candidate Tryptophan-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 331.202 331.202 0 CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H26N2O3/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 331.202 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H26N2O3 RQUMERZGMVCZSD-UHFFFAOYSA-N RQUMERZGMVCZSD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340395 CCMSLIB00005435515 32354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893864 2.26952 20.0 0.0009765625 430.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32354 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435515 CCMSLIB00006399961 37093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893849 4.76436 9.0 0.0019836426 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37093 1 tomatidine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 416.35 415.345 1 OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5OC6(NCC(C)CC6)C(C)C54)C1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3 1 Positive BMDMS-NP 416.35 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006399961 CCMSLIB00012967800 81884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893847 0.0 6.0 0.0 202.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81884 1 3-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H-H2O]+ 202.086 219.09 1 O=C(O)CCC1Cc2ccccc2NC1=O InChI=1S/C12H13NO3/c14-11(15)6-5-9-7-8-3-1-2-4-10(8)13-12(9)16/h1-4,9H,5-7H2,(H,13,16)(H,14,15) WSLCTTTURUNBEO-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 202.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H13NO3 WSLCTTTURUNBEO-UHFFFAOYSA-N WSLCTTTURUNBEO Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Tryptophan alkaloids Simple oxindole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012967800 CCMSLIB00006581981 32441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893828 1.72422 22.0 0.0009765625 566.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32441 1 Citrulline-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 566.38 565.373 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-25(37)33-22(27(38)39)5-4-12-32-28(31)40)19-7-8-20-26-21(15-24(36)30(19,20)3)29(2)11-10-18(34)13-17(29)14-23(26)35/h16-24,26,34-36H,4-15H2,1-3H3,(H,33,37)(H,38,39)(H3,31,32,40)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 566.38 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 RTDQSSMYUXUAHN-PUSGEFJRSA-N RTDQSSMYUXUAHN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581981 CCMSLIB00005465561 72646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893804 0.0 15.0 0.0 498.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72646 1 """2-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 498.288 497.281 1 [H][C@@]12C(C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C)=O """InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1""" 1 Positive BILELIB19 498.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S QNRIYEYAHVEGQJ-SWQVIYSDSA-N QNRIYEYAHVEGQJ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465561 CCMSLIB00003137232 68420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893799 5.44717 6.0 0.0009918213 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68420 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1 60184 3 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00016341316 63089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893749 33.94629 6.0 0.015014648 442.291 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63089 1 Candidate Histidine-C20:4 (delta mass:286.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 442.306 442.306 0 CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C26H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-24(26(31)32)20-23-21-27-22-28-23/h12-19,21-22,24H,2-11,20H2,1H3,(H,27,28)(H,29,30)(H,31,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 442.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39N3O3 JGFWZAKKGSIBGH-UHFFFAOYSA-N JGFWZAKKGSIBGH Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341316 CCMSLIB00006582177 2610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893724 2.11422 15.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2610 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00016348540 31965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.893703 0.0 6.0 0.0 189.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31965 1 alpha-Methylalanine_acetoacetamide (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 189.123 188.116 1 acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1128 CC(CC(N)=O)NC(C)(C)C(=O)O InChI=1S/C8H16N2O3/c1-5(4-6(9)11)10-8(2,3)7(12)13/h5,10H,4H2,1-3H3,(H2,9,11)(H,12,13) 1 Positive GNPS-ALKYLAMINES-LIBRARY 189.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H16N2O3 XXHAYTYVVPLJGE-UHFFFAOYSA-N XXHAYTYVVPLJGE Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016348540 CCMSLIB00010109926 14927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893697 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14927 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010010623 51928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893675 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51928 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 74636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893675 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74636 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 75259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893675 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75259 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 51542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893675 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51542 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 51904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893675 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51904 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 75298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893675 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75298 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00006582520 56122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89367 0.0 10.0 0.0 556.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56122 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 56857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89367 0.0 10.0 0.0 556.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56857 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 56810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89367 0.0 10.0 0.0 556.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56810 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 56190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89367 0.0 10.0 0.0 556.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56190 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00005766805 47280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893661 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47280 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00010109926 23977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893594 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23977 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010122665 20139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.893593 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20139 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005465381 67844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893589 0.0 17.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67844 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00011435438 53796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893568 2.63019 8.0 0.0009765625 371.291 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53796 1 Asn-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 371.29 370.283 1 CCCCCCCCCCCCCCCC(NC(C(O)=O)CC(N)=O)=O InChI=1S/C20H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-17(20(25)26)16-18(21)23/h17H,2-16H2,1H3,(H2,21,23)(H,22,24)(H,25,26) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H38N2O4 FTMCGBHTBKAWHW-UHFFFAOYSA-N FTMCGBHTBKAWHW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435438 CCMSLIB00011435438 53789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893568 2.63019 8.0 0.0009765625 371.291 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53789 1 Asn-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 371.29 370.283 1 CCCCCCCCCCCCCCCC(NC(C(O)=O)CC(N)=O)=O InChI=1S/C20H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-17(20(25)26)16-18(21)23/h17H,2-16H2,1H3,(H2,21,23)(H,22,24)(H,25,26) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H38N2O4 FTMCGBHTBKAWHW-UHFFFAOYSA-N FTMCGBHTBKAWHW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435438 CCMSLIB00013640804 70626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70626 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 58964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58964 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 70749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70749 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 58914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58914 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 58932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58932 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 58868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58868 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 58859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58859 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 70537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70537 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 58812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58812 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 70728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70728 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 58943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58943 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 70595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70595 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 70761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70761 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 70611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70611 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 58849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58849 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 58957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58957 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 70685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70685 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 70716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893553 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70716 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00016339106 51799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893526 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51799 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 51760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893526 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51760 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 79565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.893526 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79565 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 79802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.893526 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79802 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 79644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.893526 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79644 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 79680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.893526 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79680 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00006584851 80902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893489 0.0 15.0 0.0 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80902 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584851 CCMSLIB00006584851 80913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893489 0.0 15.0 0.0 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80913 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584851 CCMSLIB00005766958 66961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893468 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66961 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006679010 25070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893462 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25070 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00013576298 56144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.893459 0.0 7.0 0.0 242.1 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56144 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 242.1 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 242.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576298 CCMSLIB00006581917 5725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893377 2.39777 15.0 0.0009765625 407.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5725 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00005766958 56850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893373 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56850 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006679010 67604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893315 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67604 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00013576753 68545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893315 0.0 10.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68545 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576753 CCMSLIB00005788126 10222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893302 0.0 15.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10222 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00006680139 54153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893281 2.0164 17.0 0.0009765625 484.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54153 1 TAUROLITHOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038725 M+H 484.309 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O """InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1""" 3 positive MONA 484.309 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO5S QBYUNVOYXHFVKC-GBURMNQMSA-N QBYUNVOYXHFVKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680139 CCMSLIB00000853386 50747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893267 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50747 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 50816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893267 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50816 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 50818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893267 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50818 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 50757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893267 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50757 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 50755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893267 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50755 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 50745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893267 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50745 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00013940615 36391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893265 0.0 9.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36391 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00003138970 7977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893263 0.0 12.0 0.0 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7977 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00006582303 56740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89326 1.98501 14.0 0.0010070801 507.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56740 1 Asn-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-7-24(34)30-21(26(35)36)14-23(29)33)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(31)12-16(27)13-22(25)32/h15-22,25,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 2 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 CHFOVLMTXSAFKC-OJDXPLIOSA-N CHFOVLMTXSAFKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582303 CCMSLIB00006582303 56033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89326 1.98501 14.0 0.0010070801 507.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56033 1 Asn-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-7-24(34)30-21(26(35)36)14-23(29)33)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(31)12-16(27)13-22(25)32/h15-22,25,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 2 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 CHFOVLMTXSAFKC-OJDXPLIOSA-N CHFOVLMTXSAFKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582303 CCMSLIB00006582377 2882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893238 1.98877 19.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2882 1 Ile/Leu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582377 CCMSLIB00006582377 2889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893238 1.98877 19.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2889 1 Ile/Leu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582377 CCMSLIB00013576297 77542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.893237 0.0 8.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77542 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576297 CCMSLIB00013641507 24387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893214 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24387 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 24339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893214 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24339 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 55435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893214 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55435 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 55395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893214 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55395 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 24455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893214 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24455 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00006582336 56128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893203 0.0 15.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56128 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582336 CCMSLIB00006582336 56215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893203 0.0 15.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56215 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582336 CCMSLIB00006582336 56815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.893203 0.0 15.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56815 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582336 CCMSLIB00013576291 68226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893198 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68226 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005435979 39334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893172 2.83475 16.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39334 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-3H2O+H 355.263 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435979 CCMSLIB00005435979 39362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893172 2.83475 16.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39362 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-3H2O+H 355.263 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435979 CCMSLIB00005435979 39251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893172 2.83475 16.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39251 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-3H2O+H 355.263 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435979 CCMSLIB00010110864 24573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893161 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24573 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00003138215 35559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.893128 0.0 9.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35559 1 Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 263.237 280.24 1 544718 CCCCCCC=CC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20) 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 JBYXPOFIGCOSSB-UHFFFAOYSA-N JBYXPOFIGCOSSB Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138215 CCMSLIB00013641507 41531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893123 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41531 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 68079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893123 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68079 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 41578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893123 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41578 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 68055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.893123 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68055 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 41626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893123 7.14921 7.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41626 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 20995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.893122 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20995 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 20977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.893122 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20977 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 64447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893122 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64447 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 64414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893122 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64414 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 64380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.893122 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64380 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00006679010 4350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.893089 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4350 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016341133 29371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89307 2.3789 6.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29371 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 29312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89307 2.3789 6.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29312 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 29612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89307 2.3789 6.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29612 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 29244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89307 2.3789 6.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29244 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00011432465 827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.89301 1.87294 22.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_827 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00006680045 13353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.892981 0.0 13.0 0.0 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13353 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037271 M+H 450.321 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1""" 3 positive MONA 450.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680045 CCMSLIB00006680045 23513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892981 0.0 13.0 0.0 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23513 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037271 M+H 450.321 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1""" 3 positive MONA 450.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680045 CCMSLIB00010109855 20543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89296 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20543 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00010103136 44550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.892944 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44550 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00006582059 56151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892942 2.1123 15.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56151 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582059 CCMSLIB00006582059 56022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892942 2.1123 15.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56022 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582059 CCMSLIB00006582059 55969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892942 2.1123 15.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55969 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582059 CCMSLIB00006582294 23548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892936 5.88305 21.0 0.0029907227 508.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23548 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00005464535 69483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.892914 2.72146 7.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69483 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005788126 33271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892903 2.61622 14.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33271 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00012079083 60760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89287 2.10531 16.0 0.0010070801 478.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60760 1 gamma-aminobutyrodeoxycholic acid (GABA-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079083 CCMSLIB00005465569 25492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892861 0.0 13.0 0.0 492.314 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25492 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 492.314 527.328 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCC(C)(C)S(=O)(O)=O)=O)C """InChI=1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 492.314 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H49NO6S UXAHTIGXQXJADE-VHDFTFQCSA-N UXAHTIGXQXJADE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465569 CCMSLIB00005736064 68514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892856 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68514 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00006582498 3330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892825 1.86246 16.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3330 1 Met-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582498 CCMSLIB00006582282 23499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892818 2.02907 18.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23499 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00011434770 83043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892809 0.0 10.0 0.0 489.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83043 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 83058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892809 0.0 10.0 0.0 489.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83058 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 83052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892809 0.0 10.0 0.0 489.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83052 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 83055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892809 0.0 10.0 0.0 489.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83055 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 83049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892809 0.0 10.0 0.0 489.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83049 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 83046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892809 0.0 10.0 0.0 489.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83046 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00010109926 4664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.892804 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4664 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010109926 54563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89279 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54563 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00011434770 2093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.892755 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2093 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 2095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.892755 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2095 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00006582510 56149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892722 2.1123 13.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56149 1 Ser-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582510 CCMSLIB00006582510 55967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892722 2.1123 13.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55967 1 Ser-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582510 CCMSLIB00006582510 56020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892722 2.1123 13.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56020 1 Ser-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582510 CCMSLIB00006679010 35633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.892678 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35633 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582033 35428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892635 0.0 12.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35428 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00010010934 38847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892634 2.08071 7.0 0.0009765625 469.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38847 1 Trp-C18:1 ESI qTof Crude Dorrestein Emily Gentry M+H 469.342 468.335 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCCCC InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h9-10,17-20,23,27,30H,2-8,11-16,21-22H2,1H3,(H,31,32)(H,33,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H44N2O3 XAKJNQLDKZLAKM-UHFFFAOYSA-N XAKJNQLDKZLAKM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010934 CCMSLIB00013576291 10395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892626 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10395 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00010103136 68962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.892597 0.0 7.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68962 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00006582134 80903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892566 2.16886 13.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80903 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582134 CCMSLIB00010122665 21641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.892485 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21641 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00003136426 11170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.892482 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_11170 1 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 263.237 0.0 1 2420566 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136426 CCMSLIB00016212183 55866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.892453 3.56969 11.0 0.0010070801 282.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55866 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 55919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.892453 3.56969 11.0 0.0010070801 282.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55919 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 55908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.892453 3.56969 11.0 0.0010070801 282.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55908 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00005464704 79322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892423 0.0 16.0 0.0 361.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79322 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00006582077 76189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.8924 0.0 15.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76189 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582077 CCMSLIB00006582077 76187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.8924 0.0 15.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76187 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582077 CCMSLIB00016339552 81866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892377 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81866 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 82169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892377 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82169 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 81762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892377 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81762 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 82112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892377 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82112 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 83023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892377 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83023 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 82032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892377 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82032 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 82982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892377 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82982 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 81971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892377 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81971 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 82002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892377 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82002 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 81700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892377 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81700 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 82017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892377 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82017 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 48768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.892377 0.0 6.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48768 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00013576291 12312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.892356 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12312 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006679010 85176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.892352 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85176 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016212505 63540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.892343 0.0 10.0 0.0 377.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_63540 1 1-methylcyclopropane-1-carboxylic-acid_cinchonine [CCS=194.70655822753906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.215 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C1(C)CC1)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-3-16-15-26-13-9-17(16)14-21(26)22(28-23(27)24(2)10-11-24)19-8-12-25-20-7-5-4-6-18(19)20/h3-8,12,16-17,21-22H,1,9-11,13-15H2,2H3/t16-,17-,21-,22-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 HBRVZERRNRLMTD-FHQLIMNDSA-N HBRVZERRNRLMTD Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212505 CCMSLIB00016212505 95 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892343 0.0 10.0 0.0 377.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_95 1 1-methylcyclopropane-1-carboxylic-acid_cinchonine [CCS=194.70655822753906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.215 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C1(C)CC1)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-3-16-15-26-13-9-17(16)14-21(26)22(28-23(27)24(2)10-11-24)19-8-12-25-20-7-5-4-6-18(19)20/h3-8,12,16-17,21-22H,1,9-11,13-15H2,2H3/t16-,17-,21-,22-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 HBRVZERRNRLMTD-FHQLIMNDSA-N HBRVZERRNRLMTD Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212505 CCMSLIB00010109926 2989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.892328 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2989 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013641507 58191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892317 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58191 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 58296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892317 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58296 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 58241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892317 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58241 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 49205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.892317 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49205 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 49237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.892317 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49237 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00006122412 46790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892289 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46790 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892289 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46729 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892289 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46288 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892289 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46670 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892289 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46584 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892289 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46482 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892289 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46180 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892289 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46369 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892289 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46243 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00005464535 68418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89228 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68418 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005435547 33242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.892247 2.68347 12.0 0.0010070801 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33242 1 hyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 83-49-8 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435547 CCMSLIB00013576125 3271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.892246 2.19306 9.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3271 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00006679010 55367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.892234 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55367 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00012176429 67679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.892224 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67679 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00006582689 19259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892221 1.93621 14.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19259 1 Ile/Leu-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@@H](C(C)CC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-SVFKDTAFSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582689 CCMSLIB00006582689 19269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892221 1.93621 14.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19269 1 Ile/Leu-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@@H](C(C)CC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-SVFKDTAFSA-N RREKOCLFUGDUCL Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582689 CCMSLIB00003137444 36332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892214 0.0 7.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36332 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00005766958 8676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892201 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8676 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005788126 1515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.892166 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1515 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005464535 50411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.892158 5.36044 7.0 0.0019836426 370.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50411 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005723046 49775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.892126 39.04549 8.0 0.011993408 307.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49775 1 NCGC00170014-03!(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 307.165 306.158 1 COC1=C(O)C=CC(\\C=C\\C(=O)NCCCCNC(C)=O)=C1 InChI=1S/C16H22N2O4/c1-12(19)17-9-3-4-10-18-16(21)8-6-13-5-7-14(20)15(11-13)22-2/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)/b8-6+ 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 307.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22N2O4 ZVMGKOAHBAIHLO-SOFGYWHQSA-N ZVMGKOAHBAIHLO Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723046 CCMSLIB00005723046 49741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.892126 39.04549 8.0 0.011993408 307.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49741 1 NCGC00170014-03!(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 307.165 306.158 1 COC1=C(O)C=CC(\\C=C\\C(=O)NCCCCNC(C)=O)=C1 InChI=1S/C16H22N2O4/c1-12(19)17-9-3-4-10-18-16(21)8-6-13-5-7-14(20)15(11-13)22-2/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)/b8-6+ 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 307.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22N2O4 ZVMGKOAHBAIHLO-SOFGYWHQSA-N ZVMGKOAHBAIHLO Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723046 CCMSLIB00005723046 49790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.892126 39.04549 8.0 0.011993408 307.177 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49790 1 NCGC00170014-03!(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 307.165 306.158 1 COC1=C(O)C=CC(\\C=C\\C(=O)NCCCCNC(C)=O)=C1 InChI=1S/C16H22N2O4/c1-12(19)17-9-3-4-10-18-16(21)8-6-13-5-7-14(20)15(11-13)22-2/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)/b8-6+ 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 307.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22N2O4 ZVMGKOAHBAIHLO-SOFGYWHQSA-N ZVMGKOAHBAIHLO Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723046 CCMSLIB00003135514 39503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.892118 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39503 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00005464711 43276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892094 0.0 14.0 0.0 343.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43276 1 """(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 343.263 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C[C@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-21(26)27)16-4-5-17-15-12-20(25)19-11-14(24)6-8-23(19,3)18(15)7-9-22(16,17)2/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15+,16-,17+,18+,19+,20+,22-,23-/m1/s1""" 1 Positive BILELIB19 343.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 ZBAVIUQLFUYWMT-NNUWNQTCSA-N ZBAVIUQLFUYWMT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464711 CCMSLIB00006581909 79255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892082 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79255 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00010122199 74403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.892078 5.32976 8.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74403 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00006116581 22830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.892007 3.32315 11.0 0.0010070801 303.051 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22830 1 Quercetin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 303.05 0.0 1 c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BIRMINGHAM-UHPLC-MS-POS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116581 CCMSLIB00005736064 79695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891993 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79695 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00006582277 77785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891974 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77785 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 77784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891974 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77784 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 77782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891974 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77782 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 77783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891974 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77783 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 77781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891974 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77781 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 77771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891974 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77771 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 77780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891974 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77780 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 77773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891974 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77773 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 77772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891974 1.86497 13.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77772 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00005736064 79696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891951 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79696 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00013576749 34924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891924 0.0 6.0 0.0 265.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34924 1 Thiamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 265.112 264.104 1 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 265.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold JZRWCGZRTZMZEH-UHFFFAOYSA-N JZRWCGZRTZMZEH Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576749 CCMSLIB00013576644 24952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891914 3.57616 7.0 0.0009765625 273.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24952 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00011434804 35844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89191 7.92721 6.0 0.0019989014 252.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35844 1 Leu-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 252.157 229.168 1 CCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 252.157 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO3 AGYKPEGQFMCGNK-UHFFFAOYSA-N AGYKPEGQFMCGNK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434804 CCMSLIB00011434804 35711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89191 7.92721 6.0 0.0019989014 252.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35711 1 Leu-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 252.157 229.168 1 CCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 252.157 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO3 AGYKPEGQFMCGNK-UHFFFAOYSA-N AGYKPEGQFMCGNK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434804 CCMSLIB00006679010 33932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891908 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33932 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00010010623 29691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891881 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29691 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 29041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891881 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29041 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 68513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891881 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68513 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 68171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891881 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68171 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 68536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891881 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68536 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 29659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891881 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29659 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00006679010 54401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891859 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54401 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00013641507 52958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891818 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52958 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 53003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891818 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53003 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 59749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891818 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59749 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 59443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891818 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59443 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00012345748 23988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891796 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23988 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 24011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891796 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24011 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 23990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891796 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23990 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 23995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891796 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23995 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 24007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891796 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24007 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 23993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891796 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23993 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00016225495 27524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891791 0.0 9.0 0.0 316.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27524 1 DOPAMANTINE [CCS=180.6915740966797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 316.191 315.184 1 O=C(NCCc1cc(O)c(O)cc1)C12CC3CC(CC(C3)C1)C2 InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 316.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H25NO3 ZWKFENYDXISLGK-UHFFFAOYSA-N ZWKFENYDXISLGK Benzenoids Phenols Benzenediols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016225495 CCMSLIB00006680124 79749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891753 2.29067 16.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79749 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00016211561 76355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89175 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76355 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 76271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89175 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76271 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 76348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89175 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76348 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 76343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89175 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76343 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 76273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89175 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76273 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00000853386 38291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891742 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38291 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 38272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891742 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38272 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 38266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891742 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38266 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 38271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891742 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38271 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 38267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891742 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38267 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 38292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891742 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38292 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00005435824 162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891728 1.33671 18.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_162 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891728 1.33671 18.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_155 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00006118587 38757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891724 4.40494 14.0 0.0019836426 450.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38757 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118587 CCMSLIB00011435653 86811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891716 2.06196 6.0 0.0010070801 488.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86811 1 Phe-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 488.41 487.403 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C31H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(33)32-29(31(34)35)27-28-24-21-20-22-25-28/h20-22,24-25,29H,2-19,23,26-27H2,1H3,(H,32,33)(H,34,35) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 488.41 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H53NO3 RRALNNNPVFZSMP-UHFFFAOYSA-N RRALNNNPVFZSMP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435653 CCMSLIB00011435653 6245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891716 2.06196 6.0 0.0010070801 488.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6245 1 Phe-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 488.41 487.403 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C31H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(33)32-29(31(34)35)27-28-24-21-20-22-25-28/h20-22,24-25,29H,2-19,23,26-27H2,1H3,(H,32,33)(H,34,35) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 488.41 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H53NO3 RRALNNNPVFZSMP-UHFFFAOYSA-N RRALNNNPVFZSMP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435653 CCMSLIB00006582319 23726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891709 0.0 17.0 0.0 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23726 1 Ile/Leu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582319 CCMSLIB00005464768 84548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891698 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84548 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464768 CCMSLIB00005464535 25969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891692 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25969 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005463721 14826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891671 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14826 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00006582031 32782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891666 2.00077 8.0 0.0010070801 503.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32782 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 503.347 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 503.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582031 CCMSLIB00010010817 31934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891647 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31934 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 19591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891647 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19591 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010623 45190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891624 0.0 10.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45190 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00000853386 44258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891624 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44258 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010010623 34001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891624 0.0 10.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34001 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 34576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891624 0.0 10.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34576 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00000853386 44293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891624 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44293 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010010623 34613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891624 0.0 10.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34613 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00000853386 44270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891624 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44270 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 44267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891624 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44267 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010010623 45167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891624 0.0 10.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45167 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 44845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891624 0.0 10.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44845 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00000853386 44260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891624 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44260 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 44288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891624 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44288 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00011432744 37078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891618 1.79721 6.0 0.0009765625 543.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37078 1 Lys-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 543.377 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 543.377 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432744 CCMSLIB00013583465 66400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891608 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66400 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013583465 66547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891608 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66547 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00006582311 41762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891591 4.00153 14.0 0.0020141602 503.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41762 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 503.347 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 503.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582311 CCMSLIB00006679010 32295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89156 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32295 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016358131 80904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891532 1.98266 20.0 0.0010375977 523.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80904 1 Glycine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 523.337 522.331 1 12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1171 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCC(=O)O)[C@]12C InChI=1S/C28H46N2O7/c1-15(4-7-23(33)30-14-25(36)37)18-5-6-19-26-20(12-22(28(18,19)3)29-13-24(34)35)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,29,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22?,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 523.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O7 CVDFIIWFAQBVMT-QELCVLDUSA-N CVDFIIWFAQBVMT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358131 CCMSLIB00016357909 88049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891523 1.88186 18.0 0.0010375977 551.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88049 1 alpha-Methylalanine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 5) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.368 550.362 1 12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1256 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(C)(C)C(=O)O)[C@]12C InChI=1S/C30H50N2O7/c1-16(6-9-24(35)31-15-25(36)37)19-7-8-20-26-21(14-23(30(19,20)5)32-28(2,3)27(38)39)29(4)11-10-18(33)12-17(29)13-22(26)34/h16-23,26,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17+,18-,19-,20+,21+,22-,23?,26+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H50N2O7 UHWLIVNDHFHRLK-BWYORFKHSA-N UHWLIVNDHFHRLK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357909 CCMSLIB00005736064 9731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891514 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_9731 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00016211560 65291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891461 2.8341 11.0 0.0010070801 355.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65291 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_(E) -dec-2-enoyl chloride [CCS=203.68215942382812] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 355.344 354.336 1 CCCCCCC/C=C/C(=O)NCCCNCCCCNCCCN InChI=1S/C20H42N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h8,13,22-23H,2-7,9-12,14-19,21H2,1H3,(H,24,25)/b13-8+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 355.344 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H42N4O VXTAKICPQAZQDN-MDWZMJQESA-N VXTAKICPQAZQDN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211560 CCMSLIB00010121266 44581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89145 5.41786 10.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44581 1 SYRINGALDEHYDE CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121266 CCMSLIB00010109926 50016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891446 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50016 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00016211813 3910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891427 0.0 14.0 0.0 415.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3910 1 glycolic-acid_9-decenoic-acid_L-tryptophan [CCS=194.87857055664062] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 415.224 414.216 1 C=CCCCCCCCC(=O)N(C(=O)CO)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C23H30N2O5/c1-2-3-4-5-6-7-8-13-21(27)25(22(28)16-26)20(23(29)30)14-17-15-24-19-12-10-9-11-18(17)19/h2,9-12,15,20,24,26H,1,3-8,13-14,16H2,(H,29,30)/t20-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 415.224 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H30N2O5 PVWRCINPEJQGSU-FQEVSTJZSA-N PVWRCINPEJQGSU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211813 CCMSLIB00016211813 3906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891427 0.0 14.0 0.0 415.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3906 1 glycolic-acid_9-decenoic-acid_L-tryptophan [CCS=194.87857055664062] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 415.224 414.216 1 C=CCCCCCCCC(=O)N(C(=O)CO)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C23H30N2O5/c1-2-3-4-5-6-7-8-13-21(27)25(22(28)16-26)20(23(29)30)14-17-15-24-19-12-10-9-11-18(17)19/h2,9-12,15,20,24,26H,1,3-8,13-14,16H2,(H,29,30)/t20-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 415.224 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H30N2O5 PVWRCINPEJQGSU-FQEVSTJZSA-N PVWRCINPEJQGSU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211813 CCMSLIB00006679010 70032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891411 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70032 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016265071 11899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891379 0.0 13.0 0.0 358.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11899 1 73694-50-5 [CCS=189.71] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 358.202 357.195 1 Cc1ncc(COC(=O)C(C)c2ccc(CC(C)C)cc2)c(CO)c1O InChI=1S/C21H27NO4/c1-13(2)9-16-5-7-17(8-6-16)14(3)21(25)26-12-18-10-22-15(4)20(24)19(18)11-23/h5-8,10,13-14,23-24H,9,11-12H2,1-4H3 1 Positive GNPS-REFRAME-DRUG-CCS-LIBRARY 358.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H27NO4 CSSJMOBIYDNDEV-UHFFFAOYSA-N CSSJMOBIYDNDEV Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016265071 CCMSLIB00016215562 11946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891379 0.0 13.0 0.0 358.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11946 1 73694-50-5 [CCS=189.68418884277344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 358.202 357.195 1 Cc1ncc(COC(=O)C(C)c2ccc(CC(C)C)cc2)c(CO)c1O InChI=1S/C21H27NO4/c1-13(2)9-16-5-7-17(8-6-16)14(3)21(25)26-12-18-10-22-15(4)20(24)19(18)11-23/h5-8,10,13-14,23-24H,9,11-12H2,1-4H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 358.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H27NO4 CSSJMOBIYDNDEV-UHFFFAOYSA-N CSSJMOBIYDNDEV Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016215562 CCMSLIB00016265071 11779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891379 0.0 13.0 0.0 358.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11779 1 73694-50-5 [CCS=189.71] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 358.202 357.195 1 Cc1ncc(COC(=O)C(C)c2ccc(CC(C)C)cc2)c(CO)c1O InChI=1S/C21H27NO4/c1-13(2)9-16-5-7-17(8-6-16)14(3)21(25)26-12-18-10-22-15(4)20(24)19(18)11-23/h5-8,10,13-14,23-24H,9,11-12H2,1-4H3 1 Positive GNPS-REFRAME-DRUG-CCS-LIBRARY 358.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H27NO4 CSSJMOBIYDNDEV-UHFFFAOYSA-N CSSJMOBIYDNDEV Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016265071 CCMSLIB00010010817 535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891374 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_535 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 23515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891374 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23515 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00016340262 5920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891368 3.22117 6.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5920 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 6249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891368 3.22117 6.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6249 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 6276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891368 3.22117 6.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6276 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 86815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891368 3.22117 6.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86815 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 86850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891368 3.22117 6.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86850 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 86334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891368 3.22117 6.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86334 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00010122665 69293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891364 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69293 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122665 69298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891364 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69298 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00013641507 45426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891334 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45426 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 33588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891334 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33588 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 33631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891334 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33631 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 45387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891334 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45387 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 33698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891334 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33698 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00000853386 12457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891257 2.32992 6.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12457 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 12415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891257 2.32992 6.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12415 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 12430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891257 2.32992 6.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12430 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 12419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891257 2.32992 6.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12419 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 12452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891257 2.32992 6.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12452 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 12434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891257 2.32992 6.0 0.0010070801 432.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12434 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00011432739 43202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891239 3.74596 9.0 0.001953125 521.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43202 1 Lys-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432739 CCMSLIB00011432739 43208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891239 3.74596 9.0 0.001953125 521.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43208 1 Lys-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432739 CCMSLIB00000567923 71705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.891229 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71705 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00005731255 74653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891212 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74653 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731255 CCMSLIB00005464864 47062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891207 2.61621 14.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47062 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464864 CCMSLIB00006679010 34366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.89118 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34366 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016338605 30252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891159 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30252 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00016338605 30098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891159 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30098 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00016338605 68633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891159 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68633 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00016338605 68725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891159 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68725 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00016338605 68766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891159 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68766 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00016338605 30258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891159 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30258 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00016338605 68721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891159 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68721 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00016338605 30327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891159 0.0 6.0 0.0 173.165 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30327 1 Candidate Putrescine-C5:0 (delta mass:84.0576) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 173.165 173.165 0 CCCCC(=O)NCCCCN InChI=1S/C9H20N2O/c1-2-3-6-9(12)11-8-5-4-7-10/h2-8,10H2,1H3,(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 173.165 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H20N2O ZHMAZSZLIFVWMG-UHFFFAOYSA-N ZHMAZSZLIFVWMG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338605 CCMSLIB00006680044 82973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891158 1.88769 19.0 0.0009765625 517.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82973 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00010109926 14820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891144 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14820 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00016340145 75726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891115 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75726 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 75844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891115 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75844 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 75967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.891115 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75967 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 75327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891115 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75327 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 75773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891115 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75773 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00016340145 75550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.891115 0.0 9.0 0.0 276.163 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75550 1 Candidate Methionine-C8:0 (delta mass:126.1045) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 276.163 276.163 0 CCCCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 276.163 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H25NO3S QZNATRWVQKQCCC-UHFFFAOYSA-N QZNATRWVQKQCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340145 CCMSLIB00006679010 4170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.891084 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4170 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582176 2597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.891034 0.0 16.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2597 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582176 CCMSLIB00005464886 17800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890992 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17800 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-KRHHAYMPSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464886 CCMSLIB00010109926 28920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.890986 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28920 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00003134602 82623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890963 4.48624 7.0 0.0009918213 221.08 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82623 1 Spectral Match to 3,4,5-Trimethoxycinnamic acid from NIST14 ESI qTof Isolated Data from PC Dorrestein Data deposited by daniel M+H-H2O 221.081 238.084 1 90506 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 3 Positive GNPS-NIST14-MATCHES 221.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134602 CCMSLIB00013576388 16586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89095 0.0 11.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16586 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576388 CCMSLIB00000479747 24765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890935 49.44086 6.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24765 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00005464463 84234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890934 0.0 9.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84234 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00013576291 26806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.890921 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26806 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006679010 67524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.890915 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67524 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00013641507 84530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890903 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84530 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 84547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890903 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84547 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 2979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890903 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2979 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 3012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890903 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3012 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 2942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890903 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2942 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00005465601 71699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890898 1.98913 12.0 0.0010070801 506.292 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71699 1 """2-((4R)-4-((5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 506.291 483.302 1 [H][C@@]12CC[C@]3([H])CCCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO5S/c1-17(7-12-24(29)27-14-15-33(30,31)32)20-10-11-21-19-9-8-18-6-4-5-13-25(18,2)22(19)16-23(28)26(20,21)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18+,19+,20-,21+,22+,23+,25+,26-/m1/s1""" 1 Positive BILELIB19 506.291 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S JTTGPCRBDUOCGG-DCYUTMKDSA-N JTTGPCRBDUOCGG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465601 CCMSLIB00011432456 22149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890897 2.16405 20.0 0.0010070801 465.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22149 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00016339100 86865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890894 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86865 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890894 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86842 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890894 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86879 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00013641507 13413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.890872 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13413 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 1275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.890872 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1275 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 1267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.890872 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1267 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 13511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.890872 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13511 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 83605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890795 4.74182 7.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83605 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 16073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890795 4.74182 7.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16073 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 83633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890795 4.74182 7.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83633 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 15991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890795 4.74182 7.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15991 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 16031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890795 4.74182 7.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16031 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00005464193 2504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890764 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2504 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 197.101 174.112 1 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 1 Positive GNPS-MSMLS 197.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464193 CCMSLIB00005464193 84404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890764 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84404 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 197.101 174.112 1 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 1 Positive GNPS-MSMLS 197.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464193 CCMSLIB00005464768 85895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890764 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85895 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464768 CCMSLIB00006582006 78634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890743 2.02907 16.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78634 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582006 CCMSLIB00013641507 81912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890735 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81912 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 82047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890735 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82047 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 48982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.890735 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48982 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 49027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.890735 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49027 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 81972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890735 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81972 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013940615 22421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890732 0.0 10.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22421 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00011434830 19315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89073 0.0 8.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19315 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 19366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89073 0.0 8.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19366 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00006679601 49951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.890723 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49951 1 INDOLE-3-BUTYRIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037394 M+H 204.102 0.0 1 C1=CC2=C(C=C1)NC=C2CCCC(=O)O """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 positive MONA 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679601 CCMSLIB00006679010 38624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.890717 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38624 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00010122665 28336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890666 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28336 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010124668 23875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890656 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23875 1 SINAPIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124668 CCMSLIB00010124668 23906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890656 0.0 6.0 0.0 207.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23906 1 SINAPIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 COc1cc(C=CC(=O)O)cc(OC)c1O """InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""" 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124668 CCMSLIB00003138215 14520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.890617 0.0 9.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14520 1 Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 263.237 280.24 1 544718 CCCCCCC=CC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20) 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 JBYXPOFIGCOSSB-UHFFFAOYSA-N JBYXPOFIGCOSSB Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138215 CCMSLIB00011434760 20864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.890576 0.0 7.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20864 1 Phe-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 250.144 249.136 1 CCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434760 CCMSLIB00011434760 61078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890576 0.0 7.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61078 1 Phe-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 250.144 249.136 1 CCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434760 CCMSLIB00006679010 42056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890573 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42056 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00011434800 34020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890558 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34020 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 45113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.890558 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45113 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 44855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.890558 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44855 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 34277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890558 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34277 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 44993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.890558 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44993 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00011434800 34495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890558 0.0 6.0 0.0 254.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34495 1 His-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 254.15 253.143 1 CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 254.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19N3O3 IVSBEXUIJYAGSK-UHFFFAOYSA-N IVSBEXUIJYAGSK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434800 CCMSLIB00013641423 64291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890557 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64291 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00011432629 6845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890548 5.48519 9.0 0.0030517578 556.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6845 1 Tyr-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 GADRVMPNTDRMDU-NVBOXNOUSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432629 CCMSLIB00006582289 28981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890547 1.64025 13.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28981 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00005767055 49463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.89052 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49463 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00010122665 66555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890459 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66555 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006582024 3375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890435 2.05807 15.0 0.0010070801 489.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3375 1 Asn-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 489.332 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-7-24(34)30-21(26(35)36)14-23(29)33)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(31)12-16(27)13-22(25)32/h15-22,25,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 2 Positive BILELIB19 489.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 CHFOVLMTXSAFKC-OJDXPLIOSA-N CHFOVLMTXSAFKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582024 CCMSLIB00005766958 58734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890431 3.56054 6.0 0.0009765625 274.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58734 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013641507 240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890415 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_240 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 24022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890415 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24022 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 24066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890415 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24066 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890415 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_353 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890415 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_291 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00006679010 70753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.890382 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70753 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679896 10201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.89038 0.0 6.0 0.0 344.28 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10201 1 LAUROYLCARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037182 M+H 344.28 0.0 1 CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1""" 3 positive MONA 344.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FUJLYHJROOYKRA-QGZVFWFLSA-N FUJLYHJROOYKRA Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679896 CCMSLIB00013576351 3275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890368 2.04595 11.0 0.0020141602 984.466 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3275 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00013641487 36418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.890364 2.06643 8.0 0.0010070801 487.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36418 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00013641487 36235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.890364 2.06643 8.0 0.0010070801 487.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36235 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00013641487 88007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890364 2.06643 8.0 0.0010070801 487.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88007 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00013641487 81847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890364 2.06643 8.0 0.0010070801 487.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81847 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00005464535 72528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.890355 2.72146 8.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72528 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00013576194 41834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890331 0.0 8.0 0.0 198.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41834 1 fructose (known structural isomers: 6; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.097 180.063 1 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576194 CCMSLIB00013576194 41840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890331 0.0 8.0 0.0 198.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41840 1 fructose (known structural isomers: 6; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.097 180.063 1 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576194 CCMSLIB00013583465 36132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890315 0.0 15.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36132 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013583465 36328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890315 0.0 15.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36328 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00005464463 4351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890314 3.67424 9.0 0.0010070801 274.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4351 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00005464463 4358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890314 3.67424 9.0 0.0010070801 274.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4358 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00016341133 29 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.8903 0.0 10.0 0.0 423.338 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.8903 0.0 10.0 0.0 423.338 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_509 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.8903 0.0 10.0 0.0 423.338 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_115 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00003138970 82596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890298 0.0 12.0 0.0 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82596 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00005767055 82731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890288 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82731 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006679010 36293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890281 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36293 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00010112940 61273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890279 8.90504 9.0 0.0020141602 226.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61273 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00010122665 5945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.89025 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5945 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006679010 31688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890239 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31688 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 66930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890235 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66930 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582449 6966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890211 3.85591 12.0 0.0020141602 522.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6966 1 Phe-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-23-19-29(36)27-18-22(35)13-15-33(27,3)26(23)14-16-32(24,25)2/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 QACHFJUEZNFUSH-WBSJDDGASA-N QACHFJUEZNFUSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582449 CCMSLIB00006402335 72110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890148 3.41175 9.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72110 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402335 CCMSLIB00005464193 86126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.890147 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86126 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 197.101 174.112 1 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 1 Positive GNPS-MSMLS 197.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464193 CCMSLIB00005464193 47876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890147 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47876 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 197.101 174.112 1 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 1 Positive GNPS-MSMLS 197.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464193 CCMSLIB00010109926 75746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890146 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75746 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006114527 8278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.890103 0.0 13.0 0.0 500.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8278 1 Taurodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114527 CCMSLIB00006679010 29085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.890091 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29085 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00013641507 80758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890089 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80758 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 17863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.890089 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17863 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 80825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.890089 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80825 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 17658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.890089 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17658 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 17749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.890089 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17749 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00010120210 44841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890084 0.0 16.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44841 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00006124490 43271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.890073 1.59779 9.0 0.0009765625 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43271 1 Hesperidin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 611.197 0.0 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124490 CCMSLIB00006679010 56968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.890065 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56968 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005463721 87435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890061 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87435 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00011432471 6901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.890048 2.17329 18.0 0.0010070801 463.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6901 1 Putrescine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 463.389 462.382 1 NCCCCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O InChI=1S/C28H50N2O3/c1-18(6-9-25(33)30-15-5-4-14-29)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(31)16-19(27)17-24(26)32/h18-24,26,31-32H,4-17,29H2,1-3H3,(H,30,33)/t18-,19+,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1 1 Positive BILELIB19 463.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H50N2O3 LHLFDMOBWVGAJE-XFHNMMOESA-N LHLFDMOBWVGAJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432471 CCMSLIB00006679010 12382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.890042 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12382 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005885043 62548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.890032 0.0 6.0 0.0 218.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62548 1 Propionylcarnitine - 20.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 218.139 0.0 1 17298-37-2 CCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/p+1/t8-/m1/s1 1 Positive GNPS-LIBRARY 218.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold UFAHZIUFPNSHSL-MRVPVSSYSA-O UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885043 CCMSLIB00003139133 17798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889998 0.0 12.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17798 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00010122665 24887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889959 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24887 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006582504 60751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889908 3.85591 10.0 0.0020141602 522.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60751 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582504 CCMSLIB00011434821 45435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889902 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45435 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 45395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889902 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45395 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 45433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889902 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45433 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 45393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889902 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45393 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 45424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889902 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45424 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 45417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889902 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45417 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00005435575 71059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889898 4.04215 12.0 0.0020141602 498.287 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71059 1 taurohyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 498.289 515.292 1 32747-07-2 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15?,16-,17-,18+,19+,20+,22+,23-,24+,25?,26?/m1/s1 1 Positive BILELIB19 498.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S XSOLDPYUICCHJX-QZEPYOAJSA-N XSOLDPYUICCHJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435575 CCMSLIB00006679658 53589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889882 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53589 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 53512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889882 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53512 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 53787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889882 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53787 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 53726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889882 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53726 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 53534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889882 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53534 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 53645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889882 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53645 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 53749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889882 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53749 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 53484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889882 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53484 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 53677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889882 0.0 7.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53677 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00005464535 72341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889828 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72341 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00003135308 11790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11790 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9004 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9800 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9668 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 10032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10032 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9315 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 11083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11083 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9340 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 11032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11032 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 8512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8512 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 10088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10088 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 11105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11105 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 11727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11727 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 10332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10332 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 11096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11096 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 11801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11801 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 8659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8659 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9622 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 8644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8644 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 10466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10466 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 8479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8479 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 8361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8361 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 11455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11455 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9428 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 8662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8662 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9941 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 8666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8666 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 10365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10365 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00003135308 9755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889813 2.85112 6.0 0.0010070801 353.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9755 1 Spectral Match to Tebufenozide from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein;David Touboul Data deposited by lfnothias M+H 353.223 352.215 1 112410238 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 3 Positive GNPS-NIST14-MATCHES 353.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135308 CCMSLIB00006679010 46519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889775 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46519 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005464771 58737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889745 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58737 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464771 CCMSLIB00013583465 85281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889735 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85281 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00003139133 67466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889725 2.29067 13.0 0.0009765625 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67466 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00010010825 32110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889707 1.75814 6.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32110 1 Trp-C24:0 ESI qTof Crude Dorrestein Emily Gentry M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010825 CCMSLIB00010010825 19633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889707 1.75814 6.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19633 1 Trp-C24:0 ESI qTof Crude Dorrestein Emily Gentry M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010825 CCMSLIB00006679010 39025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.889689 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39025 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016339325 57881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889637 0.0 6.0 0.0 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_57881 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 52608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.889637 0.0 6.0 0.0 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52608 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 58287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889637 0.0 6.0 0.0 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58287 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 52590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.889637 0.0 6.0 0.0 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52590 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 52587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.889637 0.0 6.0 0.0 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52587 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 52559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.889637 0.0 6.0 0.0 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52559 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 58212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889637 0.0 6.0 0.0 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58212 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 58382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889637 0.0 6.0 0.0 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58382 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 52404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.889637 0.0 6.0 0.0 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52404 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 58291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889637 0.0 6.0 0.0 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58291 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 52676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.889637 0.0 6.0 0.0 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52676 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 58485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889637 0.0 6.0 0.0 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58485 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 58330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889637 0.0 6.0 0.0 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58330 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00016339325 52631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.889637 0.0 6.0 0.0 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52631 1 Candidate Leucine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.159 216.159 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339325 CCMSLIB00013576291 41823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889635 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41823 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006679010 88090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889632 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88090 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005788126 65857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889622 0.0 16.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65857 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00010113456 67475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889619 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67475 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00011432509 18104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889605 0.0 19.0 0.0 593.5 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18104 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00006581981 78687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889599 3.5562 21.0 0.0020141602 566.382 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78687 1 Citrulline-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 566.38 565.373 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-25(37)33-22(27(38)39)5-4-12-32-28(31)40)19-7-8-20-26-21(15-24(36)30(19,20)3)29(2)11-10-18(34)13-17(29)14-23(26)35/h16-24,26,34-36H,4-15H2,1-3H3,(H,33,37)(H,38,39)(H3,31,32,40)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 566.38 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 RTDQSSMYUXUAHN-PUSGEFJRSA-N RTDQSSMYUXUAHN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581981 CCMSLIB00006582280 79784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889587 0.0 15.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79784 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582033 31413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.889584 3.85601 12.0 0.0020141602 522.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31413 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006582033 31400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.889584 3.85601 12.0 0.0020141602 522.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31400 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00016211528 85782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889558 2.12104 6.0 0.0009765625 460.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85782 1 Tyramine_C22:0 [CCS=236.9001922607422] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 460.416 459.409 1 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 1 Positive GNPS-ION-MOBILITY-LIBRARY 460.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211528 CCMSLIB00016211528 68744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889558 2.12104 6.0 0.0009765625 460.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68744 1 Tyramine_C22:0 [CCS=236.9001922607422] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 460.416 459.409 1 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) 1 Positive GNPS-ION-MOBILITY-LIBRARY 460.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H53NO2 IMRCWIVSPJOTKF-UHFFFAOYSA-N IMRCWIVSPJOTKF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211528 CCMSLIB00010010817 3169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889539 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3169 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 84272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889539 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84272 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 2224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889539 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2224 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 3165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889539 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3165 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 3181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889539 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3181 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 3173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889539 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3173 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 3177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889539 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3177 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 3185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889539 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3185 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00006679010 81825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889506 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81825 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005465072 16673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889481 0.0 16.0 0.0 514.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16673 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 514.32 513.312 1 C[C@H](CCC(N(C)CCS(=O)(O)=O)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C27H47NO6S/c1-17(5-8-24(31)28(4)13-14-35(32,33)34)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(29)15-18(26)16-23(25)30/h17-23,25,29-30H,5-16H2,1-4H3,(H,32,33,34)/t17-,18+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1""" 1 Positive BILELIB19 514.32 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO6S CJLZGUJUXDRHJQ-WGWZZZELSA-N CJLZGUJUXDRHJQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465072 CCMSLIB00005464807 66815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.88946 2.485 17.0 0.0010070801 405.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66815 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 405.264 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 405.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464807 CCMSLIB00006679010 65608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88945 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65608 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016212502 68766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889427 0.0 12.0 0.0 377.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68766 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00016212502 55813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889427 0.0 12.0 0.0 377.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55813 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00012359157 67115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889398 1.99352 7.0 0.0010070801 505.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67115 1 Manninotriose ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 505.176 504.169 1 O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1 FZWBNHMXJMCXLU-YRBKNLIBSA-N 1 Positive MSNLIB-POSITIVE 505.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O16 FZWBNHMXJMCXLU-YRBKNLIBSA-N FZWBNHMXJMCXLU Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012359157 CCMSLIB00006679010 85330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889361 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85330 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00010122665 79402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889334 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79402 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006679010 186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889267 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_186 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582513 56170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889261 0.0 14.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56170 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582513 CCMSLIB00006582513 56842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889261 0.0 14.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56842 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582513 CCMSLIB00003137402 66645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.889255 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66645 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003140225 68758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.889254 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68758 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 68513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.889254 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68513 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 68442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.889254 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68442 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 14446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.889243 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14446 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 15696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.889243 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15696 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 15454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.889243 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15454 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 14316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.889243 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14316 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 15607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.889243 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15607 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 15740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.889243 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15740 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 14615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.889243 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14615 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 14664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.889243 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14664 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 14321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.889243 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14321 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 15570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.889243 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15570 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 15569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.889243 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15569 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 15260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.889243 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15260 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 14564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.889243 2.52243 11.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14564 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00012345748 50534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889208 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50534 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 50530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889208 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50530 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 50513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889208 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50513 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 50508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889208 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50508 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 50511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889208 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50511 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 50506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889208 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50506 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00000853386 24650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8892 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24650 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 24731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8892 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24731 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 24669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8892 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24669 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 24664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8892 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24664 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 24726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8892 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24726 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 24651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8892 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24651 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00005465627 30208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889194 2.00501 18.0 0.0010070801 502.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30208 1 """2-((3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 502.283 501.276 1 [H][C@@]12[C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(NCCS(=O)(O)=O)=O)C """InChI=1S/C25H43NO7S/c1-14(10-22(30)26-8-9-34(31,32)33)17-4-5-18-23-19(13-21(29)25(17,18)3)24(2)7-6-16(27)11-15(24)12-20(23)28/h14-21,23,27-29H,4-13H2,1-3H3,(H,26,30)(H,31,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 502.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H43NO7S FLCYLDUFOVBENV-SRNOMOOLSA-N FLCYLDUFOVBENV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465627 CCMSLIB00006679010 50837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889153 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50837 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00010012988 71509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889148 3.26396 7.0 0.0009765625 299.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71509 1 Putative Lys-C10:1 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 299.196 0.0 0 3 Positive GNPS-LIBRARY 299.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012988 CCMSLIB00010012988 71547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889148 3.26396 7.0 0.0009765625 299.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71547 1 Putative Lys-C10:1 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 299.196 0.0 0 3 Positive GNPS-LIBRARY 299.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012988 CCMSLIB00011432569 16362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889135 5.3319 14.0 0.0030517578 572.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16362 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432569 CCMSLIB00000853386 86737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889118 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86737 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 86746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889118 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86746 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 86744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889118 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86744 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00016212493 42121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889098 2.40251 10.0 0.0010070801 419.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42121 1 4-methyl-2-thiophenecarboxylic-acid_cinchonine [CCS=201.32765197753906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 419.179 418.171 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1cc(C)cs1)c1ccnc2ccccc12 InChI=1S/C25H26N2O2S/c1-3-17-14-27-11-9-18(17)13-22(27)24(29-25(28)23-12-16(2)15-30-23)20-8-10-26-21-7-5-4-6-19(20)21/h3-8,10,12,15,17-18,22,24H,1,9,11,13-14H2,2H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 419.179 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H26N2O2S IKONTBDVHSYDPA-OVFSYLBISA-N IKONTBDVHSYDPA Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212493 CCMSLIB00016212493 11582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889098 2.40251 10.0 0.0010070801 419.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11582 1 4-methyl-2-thiophenecarboxylic-acid_cinchonine [CCS=201.32765197753906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 419.179 418.171 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1cc(C)cs1)c1ccnc2ccccc12 InChI=1S/C25H26N2O2S/c1-3-17-14-27-11-9-18(17)13-22(27)24(29-25(28)23-12-16(2)15-30-23)20-8-10-26-21-7-5-4-6-19(20)21/h3-8,10,12,15,17-18,22,24H,1,9,11,13-14H2,2H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 419.179 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H26N2O2S IKONTBDVHSYDPA-OVFSYLBISA-N IKONTBDVHSYDPA Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212493 CCMSLIB00005766958 79902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889091 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79902 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010010623 79194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889074 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79194 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 51433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889074 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51433 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 51406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889074 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51406 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 50926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889074 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50926 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 79485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889074 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79485 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 79503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.889074 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79503 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00011432766 16333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889069 4.19327 17.0 0.0020141602 480.334 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16333 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432766 CCMSLIB00013576291 33531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.889068 0.0 10.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33531 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006679010 50585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.889055 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50585 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582033 6519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.889041 1.86958 14.0 0.0009765625 522.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6519 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00013583465 14241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888987 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14241 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00006582294 37354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888986 0.0 17.0 0.0 508.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37354 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00006582294 37352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888986 0.0 17.0 0.0 508.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37352 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00006582033 22654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888975 0.0 12.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22654 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006582033 22647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888975 0.0 12.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22647 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00005435514 78637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8889 0.0 17.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78637 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435514 CCMSLIB00005788126 60685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888899 0.0 15.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60685 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005464977 31466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888898 0.0 13.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31466 1 """(4R)-4-((3R,5R,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@H](O)[C@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-KWXDGCAGSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464977 CCMSLIB00006582247 34899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888868 0.0 13.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34899 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582247 CCMSLIB00011432511 17377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888866 3.90202 14.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17377 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 508.363 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432511 CCMSLIB00011432715 35806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888849 3.51272 11.0 0.0020141602 573.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35806 1 Tyr-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-30(38)34-28(31(39)40)16-20-5-7-21(35)8-6-20)24-9-10-25-23-18-29(37)27-17-22(36)12-14-33(27,3)26(23)13-15-32(24,25)2/h5-8,19,22-29,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,22-,23+,24-,25+,26+,27+,28+,29+,32-,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 JCVJAOJXYPLYNK-FWTLTIHGSA-N JCVJAOJXYPLYNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432715 CCMSLIB00000853386 69812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888839 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69812 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 69830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888839 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69830 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 69826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888839 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69826 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 69814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888839 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69814 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 69807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888839 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69807 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 69805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888839 2.32992 6.0 0.0010070801 432.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69805 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00010122665 26329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888795 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26329 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005464934 69093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888724 2.57378 15.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69093 1 """(4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464934 CCMSLIB00010109926 60848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888716 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60848 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010124431 3867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888657 3.79189 6.0 0.001953125 515.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3867 1 CARMINIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 515.08 0.0 1 Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O """InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1""" 3 Positive BERKELEY-LAB 515.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H20O13 DGQLVPJVXFOQEV-UHFFFAOYSA-N DGQLVPJVXFOQEV Benzenoids Anthracenes Anthracenecarboxylic acids and derivatives Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124431 CCMSLIB00006679010 55510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888654 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55510 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00010114531 11917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888627 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11917 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005467950 56084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888609 2.06211 17.0 0.0010070801 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56084 1 Leucine conjugated chenodeoxycholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H-H2O 488.374 0.0 1 C[CH](CCC(N[CH](CC(C)C)C(O)=O)=O)[CH]1CC[C]2([H])[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3CC[C]21C InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-26(34)9-6-18(3)21-7-8-22-27-23(11-13-30(21,22)5)29(4)12-10-20(32)15-19(29)16-25(27)33/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36) 3 Positive GNPS-LIBRARY 488.374 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H51NO5 BAOWHAJSJGJSBV-UHFFFAOYSA-N BAOWHAJSJGJSBV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467950 CCMSLIB00005467950 56097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888609 2.06211 17.0 0.0010070801 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56097 1 Leucine conjugated chenodeoxycholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H-H2O 488.374 0.0 1 C[CH](CCC(N[CH](CC(C)C)C(O)=O)=O)[CH]1CC[C]2([H])[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3CC[C]21C InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-26(34)9-6-18(3)21-7-8-22-27-23(11-13-30(21,22)5)29(4)12-10-20(32)15-19(29)16-25(27)33/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36) 3 Positive GNPS-LIBRARY 488.374 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H51NO5 BAOWHAJSJGJSBV-UHFFFAOYSA-N BAOWHAJSJGJSBV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467950 CCMSLIB00005467950 55940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888609 2.06211 17.0 0.0010070801 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55940 1 Leucine conjugated chenodeoxycholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H-H2O 488.374 0.0 1 C[CH](CCC(N[CH](CC(C)C)C(O)=O)=O)[CH]1CC[C]2([H])[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3CC[C]21C InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-26(34)9-6-18(3)21-7-8-22-27-23(11-13-30(21,22)5)29(4)12-10-20(32)15-19(29)16-25(27)33/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36) 3 Positive GNPS-LIBRARY 488.374 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H51NO5 BAOWHAJSJGJSBV-UHFFFAOYSA-N BAOWHAJSJGJSBV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467950 CCMSLIB00013583465 66067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888605 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66067 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00010112291 84547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888583 0.0 13.0 0.0 359.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84547 1 LITHOCHOLIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 359.294 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C """InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 359.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O3 SMEROWZSTRWXGI-UHFFFAOYSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112291 CCMSLIB00006582245 8295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888563 0.0 15.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8295 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00016352073 46181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888552 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46181 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 46161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888552 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46161 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 37873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888552 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37873 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 37886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888552 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37886 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00003136615 39280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888533 2.83475 14.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39280 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-3H2O 355.263 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00003136615 39364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888533 2.83475 14.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39364 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-3H2O 355.263 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00003136615 39253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888533 2.83475 14.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39253 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-3H2O 355.263 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00003136615 39357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888533 2.83475 14.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39357 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-3H2O 355.263 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00003136615 39336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888533 2.83475 14.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39336 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-3H2O 355.263 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00003136615 39311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888533 2.83475 14.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39311 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-3H2O 355.263 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00005465601 54155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.88851 3.97827 11.0 0.0020141602 506.293 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54155 1 """2-((4R)-4-((5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 506.291 483.302 1 [H][C@@]12CC[C@]3([H])CCCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO5S/c1-17(7-12-24(29)27-14-15-33(30,31)32)20-10-11-21-19-9-8-18-6-4-5-13-25(18,2)22(19)16-23(28)26(20,21)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18+,19+,20-,21+,22+,23+,25+,26-/m1/s1""" 1 Positive BILELIB19 506.291 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S JTTGPCRBDUOCGG-DCYUTMKDSA-N JTTGPCRBDUOCGG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465601 CCMSLIB00005464704 57191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888498 2.70312 15.0 0.0009765625 361.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57191 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00006680044 40681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888488 0.0 18.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40681 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00011434821 59791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888459 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59791 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 59786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888459 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59786 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 59781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888459 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59781 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00006582190 54465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.888442 2.16886 12.0 0.0010070801 464.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54465 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00006679010 72468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88844 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72468 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005764095 75817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888438 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75817 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00005767055 74163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888434 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74163 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006679010 74253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888433 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74253 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016212367 61657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.888431 3.52062 6.0 0.0010070801 286.051 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61657 1 thiophene-2-carboxylic acid_4-trifluoromethylbenzylamine [CCS=165.83592224121094] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 286.052 285.044 1 O=C(NCc1ccc(C(F)(F)F)cc1)c1cccs1 InChI=1S/C13H10F3NOS/c14-13(15,16)10-5-3-9(4-6-10)8-17-12(18)11-2-1-7-19-11/h1-7H,8H2,(H,17,18) 1 Positive GNPS-ION-MOBILITY-LIBRARY 286.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10F3NOS IDAXSKJCUONZSS-UHFFFAOYSA-N IDAXSKJCUONZSS mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212367 CCMSLIB00010010623 1060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888421 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1060 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 23822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888421 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23822 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 1085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888421 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1085 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 23808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888421 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23808 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 23585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888421 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23585 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888421 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_654 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00011435467 76284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888411 0.0 12.0 0.0 384.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76284 1 spermidine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 384.395 383.388 1 CCCCCCCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-16-15-20-25-21-17-19-24/h25H,2-22,24H2,1H3,(H,26,27) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 384.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H49N3O VLBHVEZWQOWEDB-UHFFFAOYSA-N VLBHVEZWQOWEDB Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435467 CCMSLIB00011435467 76210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888411 0.0 12.0 0.0 384.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76210 1 spermidine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 384.395 383.388 1 CCCCCCCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-16-15-20-25-21-17-19-24/h25H,2-22,24H2,1H3,(H,26,27) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 384.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H49N3O VLBHVEZWQOWEDB-UHFFFAOYSA-N VLBHVEZWQOWEDB Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435467 CCMSLIB00011435467 75993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888411 0.0 12.0 0.0 384.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75993 1 spermidine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 384.395 383.388 1 CCCCCCCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-16-15-20-25-21-17-19-24/h25H,2-22,24H2,1H3,(H,26,27) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 384.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H49N3O VLBHVEZWQOWEDB-UHFFFAOYSA-N VLBHVEZWQOWEDB Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435467 CCMSLIB00011435467 76118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888411 0.0 12.0 0.0 384.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76118 1 spermidine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 384.395 383.388 1 CCCCCCCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-16-15-20-25-21-17-19-24/h25H,2-22,24H2,1H3,(H,26,27) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 384.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H49N3O VLBHVEZWQOWEDB-UHFFFAOYSA-N VLBHVEZWQOWEDB Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435467 CCMSLIB00005463721 24608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888405 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24608 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005464535 56030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888392 2.72146 7.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56030 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00000567923 47274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888391 3.47226 12.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47274 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00011434804 19398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.888377 7.92721 6.0 0.0019989014 252.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19398 1 Leu-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 252.157 229.168 1 CCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 252.157 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO3 AGYKPEGQFMCGNK-UHFFFAOYSA-N AGYKPEGQFMCGNK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434804 CCMSLIB00005464934 5972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888335 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5972 1 """(4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464934 CCMSLIB00011432462 17404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888333 0.0 21.0 0.0 493.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17404 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00012358447 4428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888307 1.36304 7.0 0.0009765625 716.459 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4428 1 erythromycin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 716.458 733.461 1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 ULGZDMOVFRHVEP-RWJQBGPGSA-N 1 Positive MSNLIB-POSITIVE 716.458 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H67NO13 ULGZDMOVFRHVEP-RWJQBGPGSA-N ULGZDMOVFRHVEP Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012358447 CCMSLIB00011434770 32847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8883 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32847 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 32851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8883 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32851 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 32849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8883 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32849 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 32843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8883 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32843 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 32855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8883 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32855 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 32845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8883 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32845 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 32839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8883 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32839 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 32853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8883 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32853 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 32841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8883 2.05811 10.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32841 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00004696558 54465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888297 2.72834 7.0 0.0010070801 369.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54465 1 methyl chlorogenate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF005495 [M+H]+ 369.118 0.0 1 COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1 3 positive MONA 369.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H20O9 MZNIJRAPCCELQX-AWOKGZDASA-N MZNIJRAPCCELQX Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004696558 CCMSLIB00004696558 54478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888297 2.72834 7.0 0.0010070801 369.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54478 1 methyl chlorogenate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF005495 [M+H]+ 369.118 0.0 1 COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1 3 positive MONA 369.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H20O9 MZNIJRAPCCELQX-AWOKGZDASA-N MZNIJRAPCCELQX Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004696558 CCMSLIB00004696558 54495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888297 2.72834 7.0 0.0010070801 369.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54495 1 methyl chlorogenate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF005495 [M+H]+ 369.118 0.0 1 COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1 3 positive MONA 369.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H20O9 MZNIJRAPCCELQX-AWOKGZDASA-N MZNIJRAPCCELQX Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004696558 CCMSLIB00004696558 54540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888297 2.72834 7.0 0.0010070801 369.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54540 1 methyl chlorogenate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF005495 [M+H]+ 369.118 0.0 1 COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1 3 positive MONA 369.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H20O9 MZNIJRAPCCELQX-AWOKGZDASA-N MZNIJRAPCCELQX Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004696558 CCMSLIB00003137500 64903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888287 0.0 12.0 0.0 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64903 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.352 386.355 1 57885 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 3 Positive GNPS-NIST14-MATCHES 369.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137500 CCMSLIB00006679010 35192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888286 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35192 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016343993 61048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888283 0.0 9.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61048 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 61189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888283 0.0 9.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61189 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 61247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888283 0.0 9.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61247 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 61123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888283 0.0 9.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61123 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00006581917 27848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888281 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27848 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00006582172 83529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.88827 2.09663 16.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83529 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00005435824 11249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888222 1.33671 17.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_11249 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 11800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888222 1.33671 17.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_11800 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 11340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888222 1.33671 17.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_11340 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 11122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888222 1.33671 17.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_11122 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 12182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888222 1.33671 17.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12182 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 11454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888222 1.33671 17.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_11454 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 11448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888222 1.33671 17.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_11448 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 11792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888222 1.33671 17.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_11792 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 11128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888222 1.33671 17.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_11128 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 12008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888222 1.33671 17.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12008 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 12072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888222 1.33671 17.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12072 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 11180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888222 1.33671 17.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_11180 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00006679010 71906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88821 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71906 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005465577 39953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888184 2.02093 13.0 0.0010070801 498.324 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39953 1 """2-((4R)-4-((3R,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 498.325 497.318 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(C)CCS(=O)(O)=O)=O)C """InChI=1S/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33)/t18-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1""" 1 Positive BILELIB19 498.325 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO5S MFDHSRQWKNAICJ-JSZKKBQESA-N MFDHSRQWKNAICJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465577 CCMSLIB00006581917 1106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888183 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1106 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00005435524 31477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.888172 0.0 17.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31477 1 glycohyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 32747-08-03 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435524 CCMSLIB00010122665 40248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888167 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40248 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005464535 61076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.888153 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61076 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00016341103 57283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88815 0.0 12.0 0.0 414.373 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57283 1 Candidate 2-phenethylamine-C20:1 (delta mass:292.277) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 414.373 414.373 0 CCCCCCCCCCCCCCCCCC=CC(=O)NCCc1ccccc1 InChI=1S/C28H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(30)29-26-25-27-22-19-18-20-23-27/h18-24H,2-17,25-26H2,1H3,(H,29,30) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 414.373 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H47NO IRVWPGMWWUWMCY-UHFFFAOYSA-N IRVWPGMWWUWMCY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341103 CCMSLIB00005465577 35052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888117 2.02093 13.0 0.0010070801 498.324 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35052 1 """2-((4R)-4-((3R,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 498.325 497.318 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(C)CCS(=O)(O)=O)=O)C """InChI=1S/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33)/t18-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1""" 1 Positive BILELIB19 498.325 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO5S MFDHSRQWKNAICJ-JSZKKBQESA-N MFDHSRQWKNAICJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465577 CCMSLIB00005766958 80326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.888115 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80326 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00003134602 82622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888103 4.48624 7.0 0.0009918213 221.08 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82622 1 Spectral Match to 3,4,5-Trimethoxycinnamic acid from NIST14 ESI qTof Isolated Data from PC Dorrestein Data deposited by daniel M+H-H2O 221.081 238.084 1 90506 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 3 Positive GNPS-NIST14-MATCHES 221.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134602 CCMSLIB00005736064 15776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888081 0.0 12.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15776 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00010109926 4980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888081 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4980 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005464463 67680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888053 0.0 9.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67680 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00005464463 67674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.888053 0.0 9.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67674 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00006679010 75059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.888051 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75059 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016339100 62360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.888013 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62360 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00006679010 36453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887999 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36453 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005767055 37977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887989 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37977 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00003138970 54902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.88798 0.0 12.0 0.0 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54902 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00016211755 51630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887962 0.0 8.0 0.0 365.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51630 1 salicylic-acid_4-acetylbutyric-acid_L-asparagine [CCS=183.93954467773438] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 365.135 364.127 1 CC(=O)CCCC(=O)N[C@@H](CC(=O)NC(=O)c1ccccc1O)C(=O)O InChI=1S/C17H20N2O7/c1-10(20)5-4-8-14(22)18-12(17(25)26)9-15(23)19-16(24)11-6-2-3-7-13(11)21/h2-3,6-7,12,21H,4-5,8-9H2,1H3,(H,18,22)(H,25,26)(H,19,23,24)/t12-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 365.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H20N2O7 KPPBVVFXWDDDKX-LBPRGKRZSA-N KPPBVVFXWDDDKX Peptide alkaloids|Small peptides Dipeptides|Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211755 CCMSLIB00016211755 51598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887962 0.0 8.0 0.0 365.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51598 1 salicylic-acid_4-acetylbutyric-acid_L-asparagine [CCS=183.93954467773438] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 365.135 364.127 1 CC(=O)CCCC(=O)N[C@@H](CC(=O)NC(=O)c1ccccc1O)C(=O)O InChI=1S/C17H20N2O7/c1-10(20)5-4-8-14(22)18-12(17(25)26)9-15(23)19-16(24)11-6-2-3-7-13(11)21/h2-3,6-7,12,21H,4-5,8-9H2,1H3,(H,18,22)(H,25,26)(H,19,23,24)/t12-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 365.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H20N2O7 KPPBVVFXWDDDKX-LBPRGKRZSA-N KPPBVVFXWDDDKX Peptide alkaloids|Small peptides Dipeptides|Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211755 CCMSLIB00016211755 51542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887962 0.0 8.0 0.0 365.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51542 1 salicylic-acid_4-acetylbutyric-acid_L-asparagine [CCS=183.93954467773438] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 365.135 364.127 1 CC(=O)CCCC(=O)N[C@@H](CC(=O)NC(=O)c1ccccc1O)C(=O)O InChI=1S/C17H20N2O7/c1-10(20)5-4-8-14(22)18-12(17(25)26)9-15(23)19-16(24)11-6-2-3-7-13(11)21/h2-3,6-7,12,21H,4-5,8-9H2,1H3,(H,18,22)(H,25,26)(H,19,23,24)/t12-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 365.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H20N2O7 KPPBVVFXWDDDKX-LBPRGKRZSA-N KPPBVVFXWDDDKX Peptide alkaloids|Small peptides Dipeptides|Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211755 CCMSLIB00016211755 51474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887962 0.0 8.0 0.0 365.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51474 1 salicylic-acid_4-acetylbutyric-acid_L-asparagine [CCS=183.93954467773438] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 365.135 364.127 1 CC(=O)CCCC(=O)N[C@@H](CC(=O)NC(=O)c1ccccc1O)C(=O)O InChI=1S/C17H20N2O7/c1-10(20)5-4-8-14(22)18-12(17(25)26)9-15(23)19-16(24)11-6-2-3-7-13(11)21/h2-3,6-7,12,21H,4-5,8-9H2,1H3,(H,18,22)(H,25,26)(H,19,23,24)/t12-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 365.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H20N2O7 KPPBVVFXWDDDKX-LBPRGKRZSA-N KPPBVVFXWDDDKX Peptide alkaloids|Small peptides Dipeptides|Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211755 CCMSLIB00016211755 51454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887962 0.0 8.0 0.0 365.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51454 1 salicylic-acid_4-acetylbutyric-acid_L-asparagine [CCS=183.93954467773438] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 365.135 364.127 1 CC(=O)CCCC(=O)N[C@@H](CC(=O)NC(=O)c1ccccc1O)C(=O)O InChI=1S/C17H20N2O7/c1-10(20)5-4-8-14(22)18-12(17(25)26)9-15(23)19-16(24)11-6-2-3-7-13(11)21/h2-3,6-7,12,21H,4-5,8-9H2,1H3,(H,18,22)(H,25,26)(H,19,23,24)/t12-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 365.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H20N2O7 KPPBVVFXWDDDKX-LBPRGKRZSA-N KPPBVVFXWDDDKX Peptide alkaloids|Small peptides Dipeptides|Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211755 CCMSLIB00016211755 51445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887962 0.0 8.0 0.0 365.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51445 1 salicylic-acid_4-acetylbutyric-acid_L-asparagine [CCS=183.93954467773438] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 365.135 364.127 1 CC(=O)CCCC(=O)N[C@@H](CC(=O)NC(=O)c1ccccc1O)C(=O)O InChI=1S/C17H20N2O7/c1-10(20)5-4-8-14(22)18-12(17(25)26)9-15(23)19-16(24)11-6-2-3-7-13(11)21/h2-3,6-7,12,21H,4-5,8-9H2,1H3,(H,18,22)(H,25,26)(H,19,23,24)/t12-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 365.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H20N2O7 KPPBVVFXWDDDKX-LBPRGKRZSA-N KPPBVVFXWDDDKX Peptide alkaloids|Small peptides Dipeptides|Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211755 CCMSLIB00016211755 51413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887962 0.0 8.0 0.0 365.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51413 1 salicylic-acid_4-acetylbutyric-acid_L-asparagine [CCS=183.93954467773438] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 365.135 364.127 1 CC(=O)CCCC(=O)N[C@@H](CC(=O)NC(=O)c1ccccc1O)C(=O)O InChI=1S/C17H20N2O7/c1-10(20)5-4-8-14(22)18-12(17(25)26)9-15(23)19-16(24)11-6-2-3-7-13(11)21/h2-3,6-7,12,21H,4-5,8-9H2,1H3,(H,18,22)(H,25,26)(H,19,23,24)/t12-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 365.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H20N2O7 KPPBVVFXWDDDKX-LBPRGKRZSA-N KPPBVVFXWDDDKX Peptide alkaloids|Small peptides Dipeptides|Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211755 CCMSLIB00016211755 51435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887962 0.0 8.0 0.0 365.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51435 1 salicylic-acid_4-acetylbutyric-acid_L-asparagine [CCS=183.93954467773438] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 365.135 364.127 1 CC(=O)CCCC(=O)N[C@@H](CC(=O)NC(=O)c1ccccc1O)C(=O)O InChI=1S/C17H20N2O7/c1-10(20)5-4-8-14(22)18-12(17(25)26)9-15(23)19-16(24)11-6-2-3-7-13(11)21/h2-3,6-7,12,21H,4-5,8-9H2,1H3,(H,18,22)(H,25,26)(H,19,23,24)/t12-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 365.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H20N2O7 KPPBVVFXWDDDKX-LBPRGKRZSA-N KPPBVVFXWDDDKX Peptide alkaloids|Small peptides Dipeptides|Simple amide alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211755 CCMSLIB00016211952 34543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887957 0.0 8.0 0.0 449.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34543 1 2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=209.4280242919922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 449.266 448.258 1 Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1 InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 449.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36N2O6 IECSGDFLOAGZCS-UHFFFAOYSA-N IECSGDFLOAGZCS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211952 CCMSLIB00016211952 34374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887957 0.0 8.0 0.0 449.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34374 1 2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=209.4280242919922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 449.266 448.258 1 Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1 InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 449.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36N2O6 IECSGDFLOAGZCS-UHFFFAOYSA-N IECSGDFLOAGZCS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211952 CCMSLIB00016211952 34505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887957 0.0 8.0 0.0 449.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34505 1 2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=209.4280242919922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 449.266 448.258 1 Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1 InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 449.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36N2O6 IECSGDFLOAGZCS-UHFFFAOYSA-N IECSGDFLOAGZCS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211952 CCMSLIB00016211952 34617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887957 0.0 8.0 0.0 449.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34617 1 2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=209.4280242919922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 449.266 448.258 1 Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1 InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 449.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36N2O6 IECSGDFLOAGZCS-UHFFFAOYSA-N IECSGDFLOAGZCS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211952 CCMSLIB00016211952 34556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887957 0.0 8.0 0.0 449.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34556 1 2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=209.4280242919922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 449.266 448.258 1 Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1 InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 449.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36N2O6 IECSGDFLOAGZCS-UHFFFAOYSA-N IECSGDFLOAGZCS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211952 CCMSLIB00016211952 34552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887957 0.0 8.0 0.0 449.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34552 1 2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=209.4280242919922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 449.266 448.258 1 Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1 InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 449.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36N2O6 IECSGDFLOAGZCS-UHFFFAOYSA-N IECSGDFLOAGZCS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211952 CCMSLIB00016211952 34486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887957 0.0 8.0 0.0 449.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34486 1 2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=209.4280242919922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 449.266 448.258 1 Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1 InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 449.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36N2O6 IECSGDFLOAGZCS-UHFFFAOYSA-N IECSGDFLOAGZCS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211952 CCMSLIB00016211952 34660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887957 0.0 8.0 0.0 449.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34660 1 2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=209.4280242919922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 449.266 448.258 1 Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1 InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 449.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36N2O6 IECSGDFLOAGZCS-UHFFFAOYSA-N IECSGDFLOAGZCS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211952 CCMSLIB00016211952 34477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887957 0.0 8.0 0.0 449.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34477 1 2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=209.4280242919922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 449.266 448.258 1 Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1 InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 449.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36N2O6 IECSGDFLOAGZCS-UHFFFAOYSA-N IECSGDFLOAGZCS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211952 CCMSLIB00016211952 34371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887957 0.0 8.0 0.0 449.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34371 1 2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=209.4280242919922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 449.266 448.258 1 Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1 InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 449.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36N2O6 IECSGDFLOAGZCS-UHFFFAOYSA-N IECSGDFLOAGZCS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211952 CCMSLIB00016211952 34630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887957 0.0 8.0 0.0 449.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34630 1 2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=209.4280242919922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 449.266 448.258 1 Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1 InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 449.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36N2O6 IECSGDFLOAGZCS-UHFFFAOYSA-N IECSGDFLOAGZCS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211952 CCMSLIB00016211952 34327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887957 0.0 8.0 0.0 449.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34327 1 2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=209.4280242919922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 449.266 448.258 1 Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1 InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 449.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36N2O6 IECSGDFLOAGZCS-UHFFFAOYSA-N IECSGDFLOAGZCS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211952 CCMSLIB00016211952 34653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887957 0.0 8.0 0.0 449.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34653 1 2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=209.4280242919922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 449.266 448.258 1 Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1 InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 449.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36N2O6 IECSGDFLOAGZCS-UHFFFAOYSA-N IECSGDFLOAGZCS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211952 CCMSLIB00016211952 34637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887957 0.0 8.0 0.0 449.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34637 1 2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=209.4280242919922] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 449.266 448.258 1 Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1 InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 449.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36N2O6 IECSGDFLOAGZCS-UHFFFAOYSA-N IECSGDFLOAGZCS Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211952 CCMSLIB00006582520 29166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29166 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29055 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 28975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28975 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29069 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29173 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29210 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 28987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28987 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 28943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28943 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29105 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 55269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55269 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 28949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28949 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29221 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29047 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29274 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 28963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28963 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29130 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 55239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55239 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29110 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 28928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28928 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 28934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28934 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29071 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29155 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29244 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29215 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29151 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00006582520 29226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887949 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29226 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582520 CCMSLIB00005767055 10728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887948 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10728 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005788126 5978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887928 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5978 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00010011395 67065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887902 2.7128 9.0 0.0010070801 371.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67065 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00010011395 3825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887902 2.7128 9.0 0.0010070801 371.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3825 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00005767055 19293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887895 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19293 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00013576291 2817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887892 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2817 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005465577 39955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887876 0.0 13.0 0.0 498.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39955 1 """2-((4R)-4-((3R,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 498.325 497.318 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(C)CCS(=O)(O)=O)=O)C """InChI=1S/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33)/t18-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1""" 1 Positive BILELIB19 498.325 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO5S MFDHSRQWKNAICJ-JSZKKBQESA-N MFDHSRQWKNAICJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465577 CCMSLIB00005767055 49850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887869 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49850 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005465218 56496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887866 2.4727 16.0 0.0010070801 407.28 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56496 1 """(4R,E)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 407.279 406.272 1 [H][C@@]1([C@H](O)[C@@H]2O)C[C@H](O)CC[C@]1(C)[C@@H]3[C@@]2([C@H](CC[C@@H]4[C@H](C)/C=C/C(O)=O)[C@]4(C)CC3)[H] """InChI=1S/C24H38O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h4,7,13-18,20-22,25,28-29H,5-6,8-12H2,1-3H3,(H,26,27)/b7-4+/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 OVBZFPUPFCLMFP-JVKJFCMBSA-N OVBZFPUPFCLMFP Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465218 CCMSLIB00006679010 62844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887853 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62844 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00011432630 6847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887815 5.55533 9.0 0.0029907227 538.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6847 1 Tyr-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 GADRVMPNTDRMDU-NVBOXNOUSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432630 CCMSLIB00000853386 71099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887785 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71099 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887785 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71175 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887785 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71231 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887785 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71217 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887785 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71049 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887785 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71235 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887785 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71238 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887785 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71110 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887785 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71053 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887785 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71101 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887785 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71107 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 71170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887785 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71170 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 19561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887747 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19561 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006122412 6004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887746 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6004 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 5935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887746 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5935 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 5886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887746 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5886 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00005767055 4639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887701 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4639 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006581917 44330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887687 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44330 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00005767055 5351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887681 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5351 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006581934 74033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887659 0.0 8.0 0.0 290.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74033 1 O-3-methylglutarylcarnitine LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 290.16 289.152 1 CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)""" HFCPFJNSBPQJDP-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 290.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold HFCPFJNSBPQJDP-UHFFFAOYSA-N HFCPFJNSBPQJDP Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581934 CCMSLIB00006581934 74031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887659 0.0 8.0 0.0 290.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74031 1 O-3-methylglutarylcarnitine LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 290.16 289.152 1 CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)""" HFCPFJNSBPQJDP-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 290.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold HFCPFJNSBPQJDP-UHFFFAOYSA-N HFCPFJNSBPQJDP Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581934 CCMSLIB00006581934 74019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887659 0.0 8.0 0.0 290.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74019 1 O-3-methylglutarylcarnitine LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 290.16 289.152 1 CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)""" HFCPFJNSBPQJDP-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 290.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold HFCPFJNSBPQJDP-UHFFFAOYSA-N HFCPFJNSBPQJDP Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581934 CCMSLIB00006581934 74029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887659 0.0 8.0 0.0 290.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74029 1 O-3-methylglutarylcarnitine LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 290.16 289.152 1 CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)""" HFCPFJNSBPQJDP-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 290.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold HFCPFJNSBPQJDP-UHFFFAOYSA-N HFCPFJNSBPQJDP Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581934 CCMSLIB00013576291 20901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887633 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20901 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00012079088 1451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.887612 1.96378 21.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_1451 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012176429 49582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887608 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49582 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00005767055 61388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887595 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61388 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006582238 3354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887592 5.55533 11.0 0.0029907227 538.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3354 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582238 CCMSLIB00006114412 22657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887583 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22657 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005464886 79908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887573 0.0 16.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79908 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-KRHHAYMPSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464886 CCMSLIB00013576291 12910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.88757 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12910 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576351 22306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887565 1.05397 11.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22306 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00005766958 24065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887555 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24065 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006679010 78290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887544 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78290 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 37100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887528 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37100 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00003138721 60512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887518 0.0 13.0 0.0 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60512 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-2H2O 357.278 0.0 1 474259 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138721 CCMSLIB00006582375 2870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887506 5.63905 14.0 0.0029907227 530.362 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2870 1 His-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 530.359 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CN=CN1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-9-27(36)33-25(28(37)38)13-19-15-31-16-32-19)22-7-8-23-21-6-5-18-12-20(34)10-11-29(18,2)24(21)14-26(35)30(22,23)3/h15-18,20-26,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18-,20-,21+,22-,23+,24+,25?,26+,29+,30-/m1/s1 2 Positive BILELIB19 530.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 HSUNTEFOMSKZCT-UFYMIWRUSA-N HSUNTEFOMSKZCT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582375 CCMSLIB00016211983 25209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887498 0.0 7.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25209 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00016339322 21246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887497 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21246 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016339322 61780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887497 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61780 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00010109926 4035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887491 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4035 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010109926 4037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887491 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4037 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005788126 27998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.88749 2.61622 14.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27998 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005464980 80536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887488 0.0 15.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80536 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.294 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464980 CCMSLIB00006679010 53578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887469 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53578 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00010115318 85402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887465 0.0 14.0 0.0 325.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85402 1 Conquinine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 325.191 0.0 1 C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 """InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1""" 3 Positive BERKELEY-LAB 325.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O2 LOUPRKONTZGTKE-UHFFFAOYSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010115318 CCMSLIB00006679010 57736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887416 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57736 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582718 19312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887403 1.79713 10.0 0.0010375977 577.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19312 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006679010 70424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887399 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70424 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00011432542 33175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.88739 1.74582 7.0 0.0009765625 559.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33175 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 559.372 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 559.372 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432542 CCMSLIB00005767055 48335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887371 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48335 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00010109926 7202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887333 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7202 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00011432514 35812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887317 6.07416 11.0 0.0029907227 492.371 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35812 1 Aminovaleric_acid-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 492.368 491.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO5/c1-18(7-10-25(33)30-15-5-4-6-26(34)35)21-8-9-22-27-23(12-14-29(21,22)3)28(2)13-11-20(31)16-19(28)17-24(27)32/h18-24,27,31-32H,4-17H2,1-3H3,(H,30,33)(H,34,35)/t18-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1 1 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5 AALAHUXOORKJHH-RIVYKNMTSA-N AALAHUXOORKJHH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432514 CCMSLIB00013576753 53948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887308 0.0 9.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53948 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576753 CCMSLIB00000567923 71704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887308 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71704 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00010122665 37276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.887306 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37276 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122665 79625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887284 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79625 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122665 26355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.88727 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26355 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005766958 79701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887267 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79701 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006679010 72917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887263 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72917 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005766958 8610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887249 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8610 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010122751 2209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887215 0.0 20.0 0.0 461.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2209 1 Oxytetracycline hydrochloride///oxytetracycline///Oxytetracycline CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 461.155 0.0 1 CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 """InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1""" 3 Positive BERKELEY-LAB 461.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H24N2O9 IWVCMVBTMGNXQD-UHFFFAOYSA-N IWVCMVBTMGNXQD Polycyclic aromatic polyketides Tetracyclines Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122751 CCMSLIB00006582127 2901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887192 1.86497 19.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2901 1 Tyr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(4-13-30(38)34-28(31(39)40)16-20-5-8-22(35)9-6-20)25-11-12-26-24-10-7-21-17-23(36)14-15-32(21,2)27(24)18-29(37)33(25,26)3/h5-6,8-9,19,21,23-29,35-37H,4,7,10-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 NABZNAJLBCRTJM-LAYWWTAYSA-N NABZNAJLBCRTJM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582127 CCMSLIB00005767055 67928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88719 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67928 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005435824 19182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887146 0.0 17.0 0.0 776.234 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19182 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 19045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887146 0.0 17.0 0.0 776.234 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19045 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00006679010 51641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887144 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51641 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005767055 51134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887137 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51134 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00011435675 32607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887117 2.00913 6.0 0.0010375977 516.442 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32607 1 Phe-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 516.441 515.434 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C33H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32(35)34-31(33(36)37)29-30-26-23-22-24-27-30/h22-24,26-27,31H,2-21,25,28-29H2,1H3,(H,34,35)(H,36,37) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 516.441 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H57NO3 KHBWFDXULWZQOV-UHFFFAOYSA-N KHBWFDXULWZQOV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435675 CCMSLIB00011435675 75585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.887117 2.00913 6.0 0.0010375977 516.442 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75585 1 Phe-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 516.441 515.434 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C33H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32(35)34-31(33(36)37)29-30-26-23-22-24-27-30/h22-24,26-27,31H,2-21,25,28-29H2,1H3,(H,34,35)(H,36,37) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 516.441 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H57NO3 KHBWFDXULWZQOV-UHFFFAOYSA-N KHBWFDXULWZQOV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435675 CCMSLIB00011432688 35776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887075 1.86577 12.0 0.0009765625 523.412 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35776 1 Ile-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 523.411 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27+,29-,30-/m1/s1 1 Positive BILELIB19 523.411 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432688 CCMSLIB00011432688 35789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887075 1.86577 12.0 0.0009765625 523.412 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35789 1 Ile-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 523.411 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27+,29-,30-/m1/s1 1 Positive BILELIB19 523.411 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432688 CCMSLIB00005464807 42851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.887041 0.0 17.0 0.0 405.264 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42851 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 405.264 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 405.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464807 CCMSLIB00011434811 23518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887036 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23518 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 23553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887036 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23553 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 23828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887036 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23828 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887036 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_538 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887036 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_589 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 1097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.887036 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1097 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00005767055 30066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.887014 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30066 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006582277 56809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886997 0.0 15.0 0.0 556.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56809 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 56856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886997 0.0 15.0 0.0 556.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56856 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 56189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.886997 0.0 15.0 0.0 556.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56189 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 56121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.886997 0.0 15.0 0.0 556.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56121 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00005767055 62633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.886968 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62633 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00011434804 27616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886956 7.92721 6.0 0.0019989014 252.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27616 1 Leu-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 252.157 229.168 1 CCCCCC(NC(CC(C)C)C(O)=O)=O InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 252.157 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO3 AGYKPEGQFMCGNK-UHFFFAOYSA-N AGYKPEGQFMCGNK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434804 CCMSLIB00005767055 46569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886917 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46569 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006582311 14319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.886903 2.00077 12.0 0.0010070801 503.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14319 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 503.347 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 503.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582311 CCMSLIB00005767055 64406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886846 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64406 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006679010 13591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886844 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13591 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005767055 36969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886833 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36969 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005767055 48320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.886814 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48320 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00000853386 55306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.886799 0.0 7.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55306 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00016340254 88055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886793 3.3433 12.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88055 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 87935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886793 3.3433 12.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87935 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 87890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886793 3.3433 12.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87890 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 82216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886793 3.3433 12.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82216 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 82174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886793 3.3433 12.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82174 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 82156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886793 3.3433 12.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82156 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00005767055 81361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886736 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81361 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006114412 81139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.886686 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81139 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 75053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886656 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75053 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016211542 74411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.886595 1.85145 6.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74411 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00016211542 52350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886595 1.85145 6.0 0.0009765625 527.458 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52350 1 serotonin_tetracosanoic_acid [CCS=250.83750915527344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 527.459 526.451 1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38) 1 Positive GNPS-ION-MOBILITY-LIBRARY 527.459 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H58N2O2 QLZQXTNKCAWWES-UHFFFAOYSA-N QLZQXTNKCAWWES Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211542 CCMSLIB00016340128 76041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886593 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76041 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 76190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886593 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76190 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 76014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886593 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76014 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 76229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886593 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76229 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00006679010 59780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886587 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59780 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005767055 62012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.886556 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62012 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00011434821 1161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886553 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1161 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 1147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886553 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1147 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 1154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886553 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1154 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00006679010 22662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886539 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22662 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00010113360 14933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886531 0.0 15.0 0.0 385.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14933 1 dehydrocholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 385.237 0.0 1 CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C """InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 385.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H34O5 OHXPGWPVLFPUSM-UHFFFAOYSA-N OHXPGWPVLFPUSM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113360 CCMSLIB00012176443 22827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886529 0.0 11.0 0.0 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22827 1 Hesperidin LC-ESI Orbitrap Commercial Taicia Fill Julio Cesar M+H 611.198 610.19 1 520-26-3 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 3 Positive GNPS-LIBRARY 611.198 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176443 CCMSLIB00005767055 65283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886514 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65283 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006679010 71331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886498 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71331 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00011434821 16228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.886491 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16228 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 16224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.886491 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16224 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00011434821 16232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.886491 0.0 9.0 0.0 517.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16232 1 tryptamine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 517.354 258.173 1 CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 517.354 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H22N2O OWDGAJSMIRYNEG-UHFFFAOYSA-N OWDGAJSMIRYNEG Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434821 CCMSLIB00013583465 20242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886487 5.55208 14.0 0.0019836426 357.277 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20242 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00006582314 35432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886454 1.99686 11.0 0.0010070801 504.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35432 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.331 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 504.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582314 CCMSLIB00000567923 7714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.886444 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7714 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00006679010 70331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886442 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70331 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016351819 278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886434 12.9704 7.0 0.0039978027 308.221 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_278 1 n-methyl taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 308.225 307.218 1 Dodecanal_Amine_batch2_P2_C9.mzML:scan:641 CCCCCCCCCCCCN(C)CCS(=O)(=O)O InChI=1S/C15H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-20(17,18)19/h3-15H2,1-2H3,(H,17,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 308.225 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33NO3S TYYFOBPOUHHBNZ-UHFFFAOYSA-N TYYFOBPOUHHBNZ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016351819 CCMSLIB00016351819 64555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886434 12.9704 7.0 0.0039978027 308.221 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64555 1 n-methyl taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 308.225 307.218 1 Dodecanal_Amine_batch2_P2_C9.mzML:scan:641 CCCCCCCCCCCCN(C)CCS(=O)(=O)O InChI=1S/C15H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-20(17,18)19/h3-15H2,1-2H3,(H,17,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 308.225 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33NO3S TYYFOBPOUHHBNZ-UHFFFAOYSA-N TYYFOBPOUHHBNZ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016351819 CCMSLIB00016351819 246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886434 12.9704 7.0 0.0039978027 308.221 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_246 1 n-methyl taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 308.225 307.218 1 Dodecanal_Amine_batch2_P2_C9.mzML:scan:641 CCCCCCCCCCCCN(C)CCS(=O)(=O)O InChI=1S/C15H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-20(17,18)19/h3-15H2,1-2H3,(H,17,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 308.225 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33NO3S TYYFOBPOUHHBNZ-UHFFFAOYSA-N TYYFOBPOUHHBNZ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016351819 CCMSLIB00016351819 64519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886434 12.9704 7.0 0.0039978027 308.221 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64519 1 n-methyl taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 308.225 307.218 1 Dodecanal_Amine_batch2_P2_C9.mzML:scan:641 CCCCCCCCCCCCN(C)CCS(=O)(=O)O InChI=1S/C15H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-20(17,18)19/h3-15H2,1-2H3,(H,17,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 308.225 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33NO3S TYYFOBPOUHHBNZ-UHFFFAOYSA-N TYYFOBPOUHHBNZ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016351819 CCMSLIB00016346577 29708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886424 33.364 7.0 0.008010864 240.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29708 1 Cysteamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 240.105 239.098 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:674 COc1cc(/C=C/CNCCS)ccc1O InChI=1S/C12H17NO2S/c1-15-12-9-10(4-5-11(12)14)3-2-6-13-7-8-16/h2-5,9,13-14,16H,6-8H2,1H3/b3-2+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 240.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO2S LROOPXGZDSFAPP-NSCUHMNNSA-N LROOPXGZDSFAPP Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346577 CCMSLIB00005767055 37612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886377 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37612 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006679010 64914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.886349 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64914 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582120 19532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886308 0.0 14.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19532 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582120 CCMSLIB00005767055 59121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886297 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59121 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005767055 72546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886292 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72546 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006582344 63486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886228 4.22844 15.0 0.0020141602 476.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63486 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582344 CCMSLIB00013641423 34708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.886222 4.54576 8.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34708 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00006582497 85486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886205 0.0 11.0 0.0 521.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85486 1 Lys-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582497 CCMSLIB00003137194 16207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886187 0.0 8.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16207 1 Spectral Match to cis-7,10,13,16-Docosatetraenoic acid from NIST14 ESI IT/ion trap Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt 205.2 205.195 0.0 1 28874580 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137194 CCMSLIB00005435586 29037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29037 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29071 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29049 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29068 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29062 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29048 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29065 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29033 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29072 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29046 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29036 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29075 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29063 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29042 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29070 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29038 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29060 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00005435586 29047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.886186 0.97695 16.0 0.0009765625 999.6 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29047 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 999.599 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 999.599 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435586 CCMSLIB00006680124 17797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886176 2.29067 16.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17797 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00011434760 23449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.886159 0.0 6.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23449 1 Phe-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 250.144 249.136 1 CCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434760 CCMSLIB00011434760 42473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886159 0.0 6.0 0.0 250.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42473 1 Phe-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 250.144 249.136 1 CCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 250.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19NO3 YXQLJEQFZUMUPB-UHFFFAOYSA-N YXQLJEQFZUMUPB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434760 CCMSLIB00006680124 79905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.88615 0.0 17.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79905 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00010114531 65575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886124 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65575 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006122412 29354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886123 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29354 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 29574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886123 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29574 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 29275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886123 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29275 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 29541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886123 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29541 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 29611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886123 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29611 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 29427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886123 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29427 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 29300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886123 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29300 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 29488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886123 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29488 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 29240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886123 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29240 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00005767055 55646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.8861 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55646 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00011435652 56023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886087 2.06732 7.0 0.0009765625 472.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56023 1 Met-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 472.382 471.375 1 CCCCCCCCCCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O InChI=1S/C27H53NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)28-25(27(30)31)23-24-32-2/h25H,3-24H2,1-2H3,(H,28,29)(H,30,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 472.382 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H53NO3S UCQSDOTVVZFFCA-UHFFFAOYSA-N UCQSDOTVVZFFCA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435652 CCMSLIB00011435652 56019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886087 2.06732 7.0 0.0009765625 472.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56019 1 Met-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 472.382 471.375 1 CCCCCCCCCCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O InChI=1S/C27H53NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)28-25(27(30)31)23-24-32-2/h25H,3-24H2,1-2H3,(H,28,29)(H,30,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 472.382 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H53NO3S UCQSDOTVVZFFCA-UHFFFAOYSA-N UCQSDOTVVZFFCA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435652 CCMSLIB00006582466 61538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886085 1.92736 11.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61538 1 Tyr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-30(38)34-28(31(39)40)16-20-5-7-21(35)8-6-20)24-9-10-25-23-18-29(37)27-17-22(36)12-14-33(27,3)26(23)13-15-32(24,25)2/h5-8,19,22-29,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 JCVJAOJXYPLYNK-FWTLTIHGSA-N JCVJAOJXYPLYNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582466 CCMSLIB00013576258 29638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886067 0.0 6.0 0.0 365.105 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29638 1 Lactose (known structural isomers: 3; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 365.105 342.116 1 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 365.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 DKXNBNKWCZZMJT-JVCRWLNRSA-N DKXNBNKWCZZMJT Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576258 CCMSLIB00013576258 29645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886067 0.0 6.0 0.0 365.105 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29645 1 Lactose (known structural isomers: 3; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 365.105 342.116 1 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 365.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 DKXNBNKWCZZMJT-JVCRWLNRSA-N DKXNBNKWCZZMJT Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576258 CCMSLIB00013576258 29648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886067 0.0 6.0 0.0 365.105 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29648 1 Lactose (known structural isomers: 3; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 365.105 342.116 1 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 365.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 DKXNBNKWCZZMJT-JVCRWLNRSA-N DKXNBNKWCZZMJT Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576258 CCMSLIB00005767055 1620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.886047 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1620 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005435973 69993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886027 0.0 17.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69993 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-H2O+H 391.284 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435973 CCMSLIB00005465944 23725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.886004 0.0 15.0 0.0 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23725 1 Leucine conjugated chenodeoxycholic acid ESI qToF Synthetic Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@@H](CC(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-26(34)9-6-18(3)21-7-8-22-27-23(11-13-30(21,22)5)29(4)12-10-20(32)15-19(29)16-25(27)33/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1""" 1 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 BAOWHAJSJGJSBV-QBMVOGBESA-N BAOWHAJSJGJSBV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465944 CCMSLIB00000567923 14104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885986 3.47226 12.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14104 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00000853386 50025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.88596 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50025 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 50250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.88596 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50250 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 50023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.88596 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50023 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 50251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.88596 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50251 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 50024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.88596 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50024 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00000853386 50252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.88596 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50252 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006582160 26627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885948 0.0 16.0 0.0 524.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26627 1 Met-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582160 CCMSLIB00006680044 16465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885936 0.0 16.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16465 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00005767055 69745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885935 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69745 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00016340264 82205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885905 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82205 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 48819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885905 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48819 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 81696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885905 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81696 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00001059656 57058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885873 3.64579 6.0 0.0010070801 276.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57058 1 phenylethylamide 275 LC-ESI qTof Other HW HW M+H 276.231 0.0 0 3 Positive GNPS-LIBRARY 276.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Phenylethylamides[Molecular Family] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001059656 CCMSLIB00012079088 32446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885855 1.96378 19.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32446 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00010122665 80182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885854 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80182 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006582023 3373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885854 1.98501 16.0 0.0010070801 507.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3373 1 Asn-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-7-24(34)30-21(26(35)36)14-23(29)33)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(31)12-16(27)13-22(25)32/h15-22,25,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 2 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 CHFOVLMTXSAFKC-OJDXPLIOSA-N CHFOVLMTXSAFKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582023 CCMSLIB00005767055 4759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.885846 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4759 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005464886 2217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885841 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2217 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-KRHHAYMPSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464886 CCMSLIB00013576125 20469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.885806 0.0 14.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20469 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00005736064 8674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885789 0.0 10.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8674 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00006114412 71085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885761 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71085 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013641423 73610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885755 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73610 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013576260 6955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885726 0.0 8.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6955 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00005788126 4215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885712 0.0 15.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4215 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00013576291 20259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885701 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20259 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582772 26022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885685 3.49187 10.0 0.001953125 559.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26022 1 Gln-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 559.335 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 559.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-IHBHWSSVSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582772 CCMSLIB00006114412 54162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.885682 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54162 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00000567923 8195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885668 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8195 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00006584994 63482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885663 0.0 15.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63482 1 Thr-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584994 CCMSLIB00005465439 19791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.88565 0.0 13.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19791 1 """methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 371.294 388.298 1 [H][C@@]12CC[C@]3([H])C=CCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@]2(CC[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H40O3 HDXFKPPIKDSQGU-HFCBJCDPSA-N HDXFKPPIKDSQGU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465439 CCMSLIB00011432514 9126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885643 4.02878 10.0 0.0019836426 492.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9126 1 Aminovaleric_acid-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 492.368 491.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO5/c1-18(7-10-25(33)30-15-5-4-6-26(34)35)21-8-9-22-27-23(12-14-29(21,22)3)28(2)13-11-20(31)16-19(28)17-24(27)32/h18-24,27,31-32H,4-17H2,1-3H3,(H,30,33)(H,34,35)/t18-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1 1 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5 AALAHUXOORKJHH-RIVYKNMTSA-N AALAHUXOORKJHH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432514 CCMSLIB00003137717 41863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885634 2.64399 13.0 0.0009765625 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41863 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.352 386.355 1 57885 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 3 Positive GNPS-NIST14-MATCHES 369.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137717 CCMSLIB00006114412 13280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.885612 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13280 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00012176430 37234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.88561 0.0 7.0 0.0 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37234 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00005767055 67649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.885608 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67649 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006583888 22967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.88559 1.87175 14.0 0.0010375977 554.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22967 1 Tyr-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583888 CCMSLIB00006582497 18720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885551 1.87298 9.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18720 1 Lys-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582497 CCMSLIB00013576291 31744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885544 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31744 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582185 43579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885522 0.0 9.0 0.0 520.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43579 1 Tyr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 520.342 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-30(38)34-28(31(39)40)16-20-5-7-21(35)8-6-20)24-9-10-25-23-18-29(37)27-17-22(36)12-14-33(27,3)26(23)13-15-32(24,25)2/h5-8,19,22-29,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 520.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 JCVJAOJXYPLYNK-FWTLTIHGSA-N JCVJAOJXYPLYNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582185 CCMSLIB00006114412 32291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885521 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32291 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013576291 47887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.88551 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47887 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005767055 49497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.88551 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49497 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00011432535 16325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885508 1.86945 16.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16325 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432535 CCMSLIB00011432535 16339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885508 1.86945 16.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16339 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432535 CCMSLIB00013641507 43980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885475 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43980 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 44028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885475 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44028 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 3179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885475 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3179 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 3147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885475 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3147 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 44088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885475 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44088 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013576346 20484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.885467 3.22246 11.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20484 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00005436263 37059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885445 1.60044 16.0 0.0009765625 610.185 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37059 1 Contaminants septum vial Thermo C4000-53 and C4000-54 serie LC-ESI Orbitrap Lysate Dorrestein lfnothias M+H 610.184 0.0 0 3 Positive GNPS-LIBRARY 610.184 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436263 CCMSLIB00005436263 37060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885445 1.60044 16.0 0.0009765625 610.185 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37060 1 Contaminants septum vial Thermo C4000-53 and C4000-54 serie LC-ESI Orbitrap Lysate Dorrestein lfnothias M+H 610.184 0.0 0 3 Positive GNPS-LIBRARY 610.184 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436263 CCMSLIB00013641394 47084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.885424 0.0 6.0 0.0 347.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_47084 1 3-hydroxydecanoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 347.233 346.226 1 CCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C20H30N2O3/c1-2-3-4-5-6-7-16(23)13-20(25)21-11-10-15-14-22-19-9-8-17(24)12-18(15)19/h8-9,12,14,16,22-24H,2-7,10-11,13H2,1H3,(H,21,25)""" """InChI=1S/C20H30N2O3/c1-2-3-4-5-6-7-16(23)13-20(25)21-11-10-15-14-22-19-9-8-17(24)12-18(15)19/h8-9,12,14,16,22-24H,2-7,10-11,13H2,1H3,(H,21,25) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 347.233 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O3 LHVWDLXKCHSYFI-UHFFFAOYSA-N LHVWDLXKCHSYFI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641394 CCMSLIB00000853386 63177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885416 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_63177 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006679010 13284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.885384 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13284 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006114412 55504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885367 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55504 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013576291 17602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885353 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17602 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006679010 15714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.885333 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15714 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 44566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885331 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44566 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006114412 75357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885305 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75357 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010109926 25136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885301 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25136 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006114412 42051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885257 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42051 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 39967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885249 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39967 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00011434770 47449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885236 2.05811 9.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_47449 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 47451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885236 2.05811 9.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_47451 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 47450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885236 2.05811 9.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_47450 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00010122665 66812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885212 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66812 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005767055 7838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885209 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7838 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005767055 53412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.885205 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53412 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00016339328 80237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885186 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80237 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 79883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885186 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79883 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 80244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885186 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80244 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 80319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885186 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80319 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 80176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885186 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80176 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 80275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885186 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80275 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 80397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885186 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80397 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 18843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885186 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18843 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 18665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885186 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18665 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 18783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885186 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18783 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 19067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885186 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19067 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 18775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885186 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18775 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 18923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885186 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18923 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 18131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885186 0.0 6.0 0.0 216.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18131 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00005465577 39954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.885168 2.02093 14.0 0.0010070801 498.324 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39954 1 """2-((4R)-4-((3R,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 498.325 497.318 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(C)CCS(=O)(O)=O)=O)C """InChI=1S/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33)/t18-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1""" 1 Positive BILELIB19 498.325 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO5S MFDHSRQWKNAICJ-JSZKKBQESA-N MFDHSRQWKNAICJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465577 CCMSLIB00005464798 6609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.88516 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6609 1 """(R)-4-((3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C[C@@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-PLYQRAMGSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464798 CCMSLIB00006114412 50831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.885151 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50831 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006679010 46898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885076 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46898 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016346577 87096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885057 33.364 7.0 0.008010864 240.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87096 1 Cysteamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 240.105 239.098 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:674 COc1cc(/C=C/CNCCS)ccc1O InChI=1S/C12H17NO2S/c1-15-12-9-10(4-5-11(12)14)3-2-6-13-7-8-16/h2-5,9,13-14,16H,6-8H2,1H3/b3-2+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 240.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO2S LROOPXGZDSFAPP-NSCUHMNNSA-N LROOPXGZDSFAPP Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346577 CCMSLIB00000567923 36109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.885035 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36109 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00005767055 87471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.885025 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87471 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006582056 11267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885016 0.0 16.0 0.0 472.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11267 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582056 CCMSLIB00006582656 84348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.885001 3.94668 14.0 0.0020141602 510.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84348 1 Thr-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582656 CCMSLIB00003135625 38914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884999 0.0 8.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38914 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003135625 33395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884999 0.0 8.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33395 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005767055 84013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88498 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84013 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00013641423 73608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884965 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73608 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00011432757 9143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884951 1.84834 9.0 0.0010375977 561.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9143 1 Trp-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 561.368 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29+,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 561.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432757 CCMSLIB00013576291 15265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884943 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15265 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00011435642 81223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884942 1.85158 6.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81223 1 Trp-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435642 CCMSLIB00011435642 20624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884942 1.85158 6.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20624 1 Trp-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435642 CCMSLIB00006114412 66926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88488 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66926 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005767055 77409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884865 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77409 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00013641507 48226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.88482 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48226 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 48420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.88482 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48420 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 48010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.88482 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48010 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 86284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.88482 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86284 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 86248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.88482 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86248 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00006679010 85943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884807 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85943 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005463721 79872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884806 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79872 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005465750 71902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884797 0.0 16.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71902 1 """(R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465750 CCMSLIB00006679010 66651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884795 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66651 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005464594 23507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.88479 0.0 17.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23507 1 GLYCOCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 430.295 465.309 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 1 Positive GNPS-MSMLS 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464594 CCMSLIB00005767055 48157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884753 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48157 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00010118885 52628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884709 0.0 7.0 0.0 296.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52628 1 """2-(1,3-dioxobenzo[c]azolin-2-yl)-3-phenylpropanoic acid CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 296.092 0.0 1 O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O """InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)""" 3 Positive BERKELEY-LAB 296.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H13NO4 VAYRSTHMTWUHGE-UHFFFAOYSA-N VAYRSTHMTWUHGE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118885 CCMSLIB00012079083 11144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884688 2.10531 15.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11144 1 gamma-aminobutyrodeoxycholic acid (GABA-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079083 CCMSLIB00000567923 67258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.88468 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67258 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00011432705 35824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884667 0.0 10.0 0.0 557.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35824 1 Phe-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 557.395 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-23-19-29(36)27-18-22(35)13-15-33(27,3)26(23)14-16-32(24,25)2/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23+,24-,25+,26+,27+,28+,29+,32-,33-/m1/s1 1 Positive BILELIB19 557.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 QACHFJUEZNFUSH-WBSJDDGASA-N QACHFJUEZNFUSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432705 CCMSLIB00010010817 81475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884657 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81475 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 81928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884657 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81928 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 81935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884657 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81935 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 81915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884657 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81915 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 81918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884657 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81918 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 87816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884657 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87816 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 81925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884657 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81925 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 81910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884657 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81910 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 81907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884657 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81907 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 81938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884657 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81938 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00013576291 38216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884639 3.35369 10.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38216 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006114412 13585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884628 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13585 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006583901 31240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884618 1.98966 9.0 0.001953125 981.637 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31240 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry 2M+Na 981.639 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 981.639 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583901 CCMSLIB00006583901 31636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884618 1.98966 9.0 0.001953125 981.637 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31636 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry 2M+Na 981.639 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 981.639 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583901 CCMSLIB00006583901 31596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884618 1.98966 9.0 0.001953125 981.637 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31596 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry 2M+Na 981.639 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 981.639 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583901 CCMSLIB00006583901 31601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884618 1.98966 9.0 0.001953125 981.637 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31601 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry 2M+Na 981.639 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 981.639 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583901 CCMSLIB00006583901 31641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884618 1.98966 9.0 0.001953125 981.637 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31641 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry 2M+Na 981.639 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 981.639 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583901 CCMSLIB00006583901 31579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884618 1.98966 9.0 0.001953125 981.637 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31579 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry 2M+Na 981.639 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 981.639 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583901 CCMSLIB00006114412 8630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884601 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8630 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005767055 49605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8846 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49605 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006122412 69471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884592 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69471 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 69284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884592 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69284 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 68702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884592 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68702 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 69555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884592 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69555 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 69383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884592 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69383 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 69091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884592 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69091 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 68764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884592 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68764 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 68923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884592 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68923 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 68829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884592 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68829 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00005464704 56408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884585 0.0 15.0 0.0 361.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56408 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00006679010 24351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884576 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24351 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005767055 20457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884572 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20457 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005767055 35204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884557 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35204 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005463721 7156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884554 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7156 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005767055 22182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884552 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22182 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006114412 33928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884522 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33928 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582135 56166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884499 2.25638 13.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56166 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00006582135 56009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884499 2.25638 13.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56009 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00006582135 55984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884499 2.25638 13.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55984 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00011435530 36026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884469 2.75575 10.0 0.0009765625 354.372 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36026 1 amylamine-C18:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 354.373 353.366 1 CCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C23H47NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h3-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 354.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H47NO BNMNWSJQGWRNAD-UHFFFAOYSA-N BNMNWSJQGWRNAD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435530 CCMSLIB00011435530 36596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884469 2.75575 10.0 0.0009765625 354.372 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36596 1 amylamine-C18:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 354.373 353.366 1 CCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C23H47NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h3-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 354.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H47NO BNMNWSJQGWRNAD-UHFFFAOYSA-N BNMNWSJQGWRNAD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435530 CCMSLIB00010109855 54828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884469 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54828 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00011435530 36886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884469 2.75575 10.0 0.0009765625 354.372 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36886 1 amylamine-C18:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 354.373 353.366 1 CCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C23H47NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h3-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 354.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H47NO BNMNWSJQGWRNAD-UHFFFAOYSA-N BNMNWSJQGWRNAD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435530 CCMSLIB00006679010 81146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884467 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81146 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006114412 38646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884467 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38646 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582031 60737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884461 6.0023 12.0 0.0030212402 503.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60737 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 503.347 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 503.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582031 CCMSLIB00006114412 72912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884459 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72912 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005465628 30211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884455 0.0 17.0 0.0 484.272 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30211 1 """2-((3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 484.272 501.276 1 [H][C@@]12[C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(NCCS(=O)(O)=O)=O)C """InChI=1S/C25H43NO7S/c1-14(10-22(30)26-8-9-34(31,32)33)17-4-5-18-23-19(13-21(29)25(17,18)3)24(2)7-6-16(27)11-15(24)12-20(23)28/h14-21,23,27-29H,4-13H2,1-3H3,(H,26,30)(H,31,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 484.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H43NO7S FLCYLDUFOVBENV-SRNOMOOLSA-N FLCYLDUFOVBENV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465628 CCMSLIB00006582513 35712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884454 2.03719 14.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35712 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582513 CCMSLIB00006582513 35694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884454 2.03719 14.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35694 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582513 CCMSLIB00006582513 35707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884454 2.03719 14.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35707 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582513 CCMSLIB00000567923 10892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884439 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10892 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00005766805 85138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884439 0.0 8.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85138 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006679010 78713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884413 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78713 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005766958 23096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884377 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23096 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006114412 66648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884375 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66648 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00003137402 11825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884358 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11825 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016338934 8900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884346 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8900 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 30840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884346 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30840 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 9003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884346 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9003 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 30647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884346 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30647 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 9274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884346 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9274 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 30701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884346 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30701 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 30845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884346 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30845 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 9267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884346 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9267 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00010116398 467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884342 2.41882 10.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_467 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00016352073 41315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884341 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41315 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 67904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884341 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67904 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 41329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884341 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41329 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 67914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884341 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67914 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00006582056 11268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884311 0.0 17.0 0.0 472.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11268 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582056 CCMSLIB00012345748 52782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884309 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52782 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 52731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884309 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52731 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 52787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884309 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52787 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 52716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884309 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52716 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 52719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884309 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52719 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 52726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884309 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52726 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00006114412 45386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884293 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45386 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013576291 79703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.88428 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79703 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006679010 75362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884274 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75362 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006680124 67827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884263 2.29067 18.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67827 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00005767055 37457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884236 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37457 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005464979 26326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884231 0.0 17.0 0.0 389.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26326 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00006114412 35188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884229 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35188 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 74249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884213 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74249 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 71901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884195 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71901 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010010934 53354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884189 0.0 8.0 0.0 469.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53354 1 Trp-C18:1 ESI qTof Crude Dorrestein Emily Gentry M+H 469.342 468.335 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCCCC InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h9-10,17-20,23,27,30H,2-8,11-16,21-22H2,1H3,(H,31,32)(H,33,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H44N2O3 XAKJNQLDKZLAKM-UHFFFAOYSA-N XAKJNQLDKZLAKM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010934 CCMSLIB00010010934 53337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884189 0.0 8.0 0.0 469.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53337 1 Trp-C18:1 ESI qTof Crude Dorrestein Emily Gentry M+H 469.342 468.335 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCCCC InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h9-10,17-20,23,27,30H,2-8,11-16,21-22H2,1H3,(H,31,32)(H,33,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H44N2O3 XAKJNQLDKZLAKM-UHFFFAOYSA-N XAKJNQLDKZLAKM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010934 CCMSLIB00010010934 86791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884189 0.0 8.0 0.0 469.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86791 1 Trp-C18:1 ESI qTof Crude Dorrestein Emily Gentry M+H 469.342 468.335 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCCCC InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h9-10,17-20,23,27,30H,2-8,11-16,21-22H2,1H3,(H,31,32)(H,33,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H44N2O3 XAKJNQLDKZLAKM-UHFFFAOYSA-N XAKJNQLDKZLAKM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010934 CCMSLIB00005767055 54827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884143 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54827 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005767055 12708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884102 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12708 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005465758 79012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884094 2.61621 14.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79012 1 """(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UXWVVXDJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465758 CCMSLIB00012079084 83288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.884083 2.10531 17.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83288 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00006114412 4345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884078 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4345 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005767055 56243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884026 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56243 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00012079088 20819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.884025 3.81204 15.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20819 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 64171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884025 3.81204 15.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64171 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00006114444 23139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.884024 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23139 1 Guanine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 152.057 0.0 1 c1[nH]c2c(=O)[nH]c(nc2n1)N InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) 1 Positive BIRMINGHAM-UHPLC-MS-POS 152.057 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114444 CCMSLIB00016339328 75562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884023 4.65896 6.0 0.0010070801 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75562 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 32569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884023 4.65896 6.0 0.0010070801 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32569 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 32218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884023 4.65896 6.0 0.0010070801 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32218 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 32508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884023 4.65896 6.0 0.0010070801 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32508 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 75565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884023 4.65896 6.0 0.0010070801 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75565 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 32572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884023 4.65896 6.0 0.0010070801 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32572 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 75580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884023 4.65896 6.0 0.0010070801 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75580 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 32644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884023 4.65896 6.0 0.0010070801 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32644 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 75382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884023 4.65896 6.0 0.0010070801 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75382 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 32728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884023 4.65896 6.0 0.0010070801 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32728 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 32602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.884023 4.65896 6.0 0.0010070801 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32602 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 75604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884023 4.65896 6.0 0.0010070801 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75604 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 75646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884023 4.65896 6.0 0.0010070801 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75646 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339328 75537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.884023 4.65896 6.0 0.0010070801 216.159 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75537 1 Candidate Leucine-C5:0 (delta mass:84.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 216.16 216.16 0 CCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 216.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 CYJKKIABZJEJAR-UHFFFAOYSA-N CYJKKIABZJEJAR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339328 CCMSLIB00016339598 30377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883995 3.9025 7.0 0.0009918213 254.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30377 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 46033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883995 3.9025 7.0 0.0009918213 254.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46033 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 30173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883995 3.9025 7.0 0.0009918213 254.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30173 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 45591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883995 3.9025 7.0 0.0009918213 254.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45591 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 30292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883995 3.9025 7.0 0.0009918213 254.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30292 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 45829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883995 3.9025 7.0 0.0009918213 254.149 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45829 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00006581917 39008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883991 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39008 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00005464807 24208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883983 2.485 16.0 0.0010070801 405.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24208 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 405.264 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 405.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464807 CCMSLIB00010113456 85731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883979 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85731 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00016340128 48820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883963 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48820 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 81697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883963 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81697 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 81929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883963 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81929 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 48987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883963 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48987 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 82091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883963 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82091 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 48955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883963 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48955 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 81984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883963 3.58676 13.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81984 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00003139779 75837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883962 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75837 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003139779 76384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883962 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76384 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003136549 46127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883914 0.0 8.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46127 1 Spectral Match to Dimethyl sebacate from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 231.159 230.152 1 106796 COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N ALOUNLDAKADEEB Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136549 CCMSLIB00006114412 67521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883863 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67521 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013576260 57121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.88386 4.61517 8.0 0.0010070801 218.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57121 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576229 69455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883859 1.69765 10.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69455 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00000853386 11400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883838 0.0 6.0 0.0 432.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11400 1 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+ACN+H 432.238 390.204 1 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 432.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H30O6 WZYGIALDVOKLLL-UHFFFAOYSA-N WZYGIALDVOKLLL Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853386 CCMSLIB00006679010 22492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883835 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22492 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00003137717 3410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883788 0.0 12.0 0.0 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3410 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.352 386.355 1 57885 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 3 Positive GNPS-NIST14-MATCHES 369.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137717 CCMSLIB00006581917 1105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883786 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1105 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00010010623 75953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883777 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75953 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 75165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883777 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75165 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 75756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883777 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75756 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 75785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883777 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75785 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 75974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883777 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75974 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 75630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883777 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75630 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00016211561 30624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883771 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30624 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 68935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883771 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68935 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 68932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883771 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68932 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 68939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883771 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68939 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 30614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883771 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30614 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 30618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883771 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30618 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00010110864 87050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883763 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87050 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00005465578 35054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883756 0.0 12.0 0.0 480.314 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35054 1 """2-((4R)-4-((3R,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 480.314 497.318 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(C)CCS(=O)(O)=O)=O)C """InChI=1S/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33)/t18-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1""" 1 Positive BILELIB19 480.314 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO5S MFDHSRQWKNAICJ-JSZKKBQESA-N MFDHSRQWKNAICJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465578 CCMSLIB00005767055 61307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883751 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61307 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006679010 48457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883734 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48457 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016212497 36294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883724 2.77274 10.0 0.0010070801 363.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36294 1 crotonic-acid_cinchonine [CCS=186.5314178466797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 363.207 362.2 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/C)c1ccnc2ccccc12 InChI=1S/C23H26N2O2/c1-3-7-22(26)27-23(19-10-12-24-20-9-6-5-8-18(19)20)21-14-17-11-13-25(21)15-16(17)4-2/h3-10,12,16-17,21,23H,2,11,13-15H2,1H3/b7-3+/t16-,17-,21-,23-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 363.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H26N2O2 AJNQYQAETVSUMT-FMVLNQIWSA-N AJNQYQAETVSUMT Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212497 CCMSLIB00016212497 30613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883724 2.77274 10.0 0.0010070801 363.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30613 1 crotonic-acid_cinchonine [CCS=186.5314178466797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 363.207 362.2 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/C)c1ccnc2ccccc12 InChI=1S/C23H26N2O2/c1-3-7-22(26)27-23(19-10-12-24-20-9-6-5-8-18(19)20)21-14-17-11-13-25(21)15-16(17)4-2/h3-10,12,16-17,21,23H,2,11,13-15H2,1H3/b7-3+/t16-,17-,21-,23-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 363.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H26N2O2 AJNQYQAETVSUMT-FMVLNQIWSA-N AJNQYQAETVSUMT Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212497 CCMSLIB00006582252 11555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883706 36.31922 16.0 0.019042969 524.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11555 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582252 CCMSLIB00006582252 11554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883706 36.31922 16.0 0.019042969 524.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11554 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582252 CCMSLIB00006582252 11556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883706 36.31922 16.0 0.019042969 524.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11556 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582252 CCMSLIB00005766958 67264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883685 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67264 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005767055 64809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883684 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64809 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006114412 57380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883674 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57380 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006679010 68115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883665 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68115 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582444 3332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883664 3.91769 14.0 0.0019836426 506.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3332 1 Met-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582444 CCMSLIB00005736064 35056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883652 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35056 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00005767055 49974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883646 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49974 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006114412 53787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883636 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53787 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005767055 71081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883621 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71081 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005767055 25052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883594 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25052 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005767055 86622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883593 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86622 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00016346577 54192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883583 12.4559 6.0 0.0029907227 240.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54192 1 Cysteamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 240.105 239.098 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:674 COc1cc(/C=C/CNCCS)ccc1O InChI=1S/C12H17NO2S/c1-15-12-9-10(4-5-11(12)14)3-2-6-13-7-8-16/h2-5,9,13-14,16H,6-8H2,1H3/b3-2+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 240.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO2S LROOPXGZDSFAPP-NSCUHMNNSA-N LROOPXGZDSFAPP Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346577 CCMSLIB00016346577 54197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883583 12.4559 6.0 0.0029907227 240.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54197 1 Cysteamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 240.105 239.098 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:674 COc1cc(/C=C/CNCCS)ccc1O InChI=1S/C12H17NO2S/c1-15-12-9-10(4-5-11(12)14)3-2-6-13-7-8-16/h2-5,9,13-14,16H,6-8H2,1H3/b3-2+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 240.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO2S LROOPXGZDSFAPP-NSCUHMNNSA-N LROOPXGZDSFAPP Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346577 CCMSLIB00016211917 25556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88358 0.0 6.0 0.0 333.254 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25556 1 1-adamantanecarboxylic-acid_cyclopropanecarboxylic-acid_cadaverine [CCS=184.540283203125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 333.254 332.246 1 O=C(NCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C1CC1 InChI=1S/C20H32N2O2/c23-18(17-4-5-17)21-6-2-1-3-7-22-19(24)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,1-13H2,(H,21,23)(H,22,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 333.254 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H32N2O2 JFERWYOANDMTOU-UHFFFAOYSA-N JFERWYOANDMTOU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211917 CCMSLIB00016211917 28409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88358 0.0 6.0 0.0 333.254 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_28409 1 1-adamantanecarboxylic-acid_cyclopropanecarboxylic-acid_cadaverine [CCS=184.540283203125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 333.254 332.246 1 O=C(NCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C1CC1 InChI=1S/C20H32N2O2/c23-18(17-4-5-17)21-6-2-1-3-7-22-19(24)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,1-13H2,(H,21,23)(H,22,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 333.254 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H32N2O2 JFERWYOANDMTOU-UHFFFAOYSA-N JFERWYOANDMTOU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211917 CCMSLIB00016211917 26871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88358 0.0 6.0 0.0 333.254 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_26871 1 1-adamantanecarboxylic-acid_cyclopropanecarboxylic-acid_cadaverine [CCS=184.540283203125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 333.254 332.246 1 O=C(NCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C1CC1 InChI=1S/C20H32N2O2/c23-18(17-4-5-17)21-6-2-1-3-7-22-19(24)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,1-13H2,(H,21,23)(H,22,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 333.254 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H32N2O2 JFERWYOANDMTOU-UHFFFAOYSA-N JFERWYOANDMTOU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211917 CCMSLIB00016211917 27457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88358 0.0 6.0 0.0 333.254 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_27457 1 1-adamantanecarboxylic-acid_cyclopropanecarboxylic-acid_cadaverine [CCS=184.540283203125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 333.254 332.246 1 O=C(NCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C1CC1 InChI=1S/C20H32N2O2/c23-18(17-4-5-17)21-6-2-1-3-7-22-19(24)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,1-13H2,(H,21,23)(H,22,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 333.254 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H32N2O2 JFERWYOANDMTOU-UHFFFAOYSA-N JFERWYOANDMTOU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211917 CCMSLIB00016211917 25646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88358 0.0 6.0 0.0 333.254 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25646 1 1-adamantanecarboxylic-acid_cyclopropanecarboxylic-acid_cadaverine [CCS=184.540283203125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 333.254 332.246 1 O=C(NCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C1CC1 InChI=1S/C20H32N2O2/c23-18(17-4-5-17)21-6-2-1-3-7-22-19(24)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,1-13H2,(H,21,23)(H,22,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 333.254 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H32N2O2 JFERWYOANDMTOU-UHFFFAOYSA-N JFERWYOANDMTOU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211917 CCMSLIB00016211917 26350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88358 0.0 6.0 0.0 333.254 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_26350 1 1-adamantanecarboxylic-acid_cyclopropanecarboxylic-acid_cadaverine [CCS=184.540283203125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 333.254 332.246 1 O=C(NCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C1CC1 InChI=1S/C20H32N2O2/c23-18(17-4-5-17)21-6-2-1-3-7-22-19(24)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,1-13H2,(H,21,23)(H,22,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 333.254 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H32N2O2 JFERWYOANDMTOU-UHFFFAOYSA-N JFERWYOANDMTOU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211917 CCMSLIB00016211917 25791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88358 0.0 6.0 0.0 333.254 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25791 1 1-adamantanecarboxylic-acid_cyclopropanecarboxylic-acid_cadaverine [CCS=184.540283203125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 333.254 332.246 1 O=C(NCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C1CC1 InChI=1S/C20H32N2O2/c23-18(17-4-5-17)21-6-2-1-3-7-22-19(24)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,1-13H2,(H,21,23)(H,22,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 333.254 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H32N2O2 JFERWYOANDMTOU-UHFFFAOYSA-N JFERWYOANDMTOU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211917 CCMSLIB00016211917 26603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88358 0.0 6.0 0.0 333.254 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_26603 1 1-adamantanecarboxylic-acid_cyclopropanecarboxylic-acid_cadaverine [CCS=184.540283203125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 333.254 332.246 1 O=C(NCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C1CC1 InChI=1S/C20H32N2O2/c23-18(17-4-5-17)21-6-2-1-3-7-22-19(24)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,1-13H2,(H,21,23)(H,22,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 333.254 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H32N2O2 JFERWYOANDMTOU-UHFFFAOYSA-N JFERWYOANDMTOU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211917 CCMSLIB00006114412 67600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883575 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67600 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005465439 69981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883573 0.0 14.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69981 1 """methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 371.294 388.298 1 [H][C@@]12CC[C@]3([H])C=CCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@]2(CC[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H40O3 HDXFKPPIKDSQGU-HFCBJCDPSA-N HDXFKPPIKDSQGU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465439 CCMSLIB00011434811 52624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883566 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52624 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 35968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883566 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35968 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 36016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883566 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36016 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 36459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883566 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36459 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 52656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883566 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52656 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 52911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883566 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52911 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00006114412 70419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883563 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70419 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00003135625 35697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883548 0.0 6.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35697 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006581917 42367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883519 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42367 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00016212561 44706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8835 2.35718 11.0 0.0010070801 427.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44706 1 3-phenylpropionic-acid_cinchonine [CCS=199.15603637695312] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 427.239 426.231 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCc1ccccc1)c1ccnc2ccccc12 InChI=1S/C28H30N2O2/c1-2-21-19-30-17-15-22(21)18-26(30)28(24-14-16-29-25-11-7-6-10-23(24)25)32-27(31)13-12-20-8-4-3-5-9-20/h2-11,14,16,21-22,26,28H,1,12-13,15,17-19H2/t21-,22-,26-,28-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 427.239 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H30N2O2 ZRGHDRJFKKHNKE-FHDYXXQDSA-N ZRGHDRJFKKHNKE Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212561 CCMSLIB00016212561 56966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8835 2.35718 11.0 0.0010070801 427.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56966 1 3-phenylpropionic-acid_cinchonine [CCS=199.15603637695312] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 427.239 426.231 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCc1ccccc1)c1ccnc2ccccc12 InChI=1S/C28H30N2O2/c1-2-21-19-30-17-15-22(21)18-26(30)28(24-14-16-29-25-11-7-6-10-23(24)25)32-27(31)13-12-20-8-4-3-5-9-20/h2-11,14,16,21-22,26,28H,1,12-13,15,17-19H2/t21-,22-,26-,28-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 427.239 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H30N2O2 ZRGHDRJFKKHNKE-FHDYXXQDSA-N ZRGHDRJFKKHNKE Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212561 CCMSLIB00006679010 46078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883451 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46078 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006584888 83528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883449 0.0 16.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83528 1 Ser-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584888 CCMSLIB00006114412 71327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883381 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71327 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 29079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883378 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29079 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005767055 16799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883368 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16799 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006582130 18487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.88336 0.0 18.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18487 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582130 CCMSLIB00005464535 21541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883347 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21541 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006584755 41878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883327 0.0 18.0 0.0 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41878 1 Ile/Leu-HDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27?,29-,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584755 CCMSLIB00005767055 54344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883282 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54344 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006583800 72354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883276 2.26661 18.0 0.0010070801 444.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72354 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583800 CCMSLIB00010109855 67711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883274 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67711 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00006679010 73136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883273 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73136 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00012176429 86597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883271 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86597 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012344565 62554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883241 0.0 6.0 0.0 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62554 1 (R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-AMINIUM ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M]+ 260.186 260.186 1 CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1 VVPRQWTYSNDTEA-LLVKDONJSA-O 1 Positive MSNLIB-POSITIVE 260.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold VVPRQWTYSNDTEA-LLVKDONJSA-O VVPRQWTYSNDTEA Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012344565 CCMSLIB00012344565 62550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883241 0.0 6.0 0.0 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62550 1 (R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-AMINIUM ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M]+ 260.186 260.186 1 CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1 VVPRQWTYSNDTEA-LLVKDONJSA-O 1 Positive MSNLIB-POSITIVE 260.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold VVPRQWTYSNDTEA-LLVKDONJSA-O VVPRQWTYSNDTEA Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012344565 CCMSLIB00012344565 62568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.883241 0.0 6.0 0.0 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62568 1 (R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-AMINIUM ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M]+ 260.186 260.186 1 CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1 VVPRQWTYSNDTEA-LLVKDONJSA-O 1 Positive MSNLIB-POSITIVE 260.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold VVPRQWTYSNDTEA-LLVKDONJSA-O VVPRQWTYSNDTEA Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012344565 CCMSLIB00005767055 22562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883223 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22562 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00000221292 29994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883216 0.0 7.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29994 1 ReSpect:PT106370 Sodium pantothenate|Vitamin B5|D-Pantothenic Acid|(R)-Pantothenate|(R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 220.118 0.0 1 79-83-4 CC(C)(CO)C(C(=O)NCCC(=O)O)O 1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1/f/h10,12H 3 Positive RESPECT 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221292 CCMSLIB00006114412 40845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883207 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40845 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00003140225 73283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883204 0.0 9.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_73283 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 85306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883204 0.0 9.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_85306 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 81226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883204 0.0 9.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_81226 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 84944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883204 0.0 9.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_84944 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 79517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883204 0.0 9.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_79517 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 81588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883204 0.0 9.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_81588 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 75603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883204 0.0 9.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_75603 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 84325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883204 0.0 9.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_84325 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 79472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883204 0.0 9.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_79472 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00006114412 40096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883196 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40096 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00003135234 61590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883186 2.82944 6.0 0.0009765625 345.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61590 1 Spectral Match to Tyr-Tyr from NIST14 ESI Q-TOF Isolated Data from System Wide MS course Data deposited by daniel M+H 345.144 0.0 1 3 Positive GNPS-NIST14-MATCHES 345.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135234 CCMSLIB00016357859 64632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.88318 2.17816 15.0 0.0009765625 448.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64632 1 Alanine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 448.342 447.335 1 Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1517 CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O InChI=1S/C27H45NO4/c1-16(5-10-24(29)30)21-8-9-22-20-7-6-18-15-19(28-17(2)25(31)32)11-13-26(18,3)23(20)12-14-27(21,22)4/h16-23,28H,5-15H2,1-4H3,(H,29,30)(H,31,32)/t16-,17?,18-,19?,20+,21-,22+,23+,26+,27-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 448.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO4 YCIZYLLOAZMATJ-WVURHFAMSA-N YCIZYLLOAZMATJ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357859 CCMSLIB00006114412 46513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883178 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46513 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005766805 7032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883162 0.0 8.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7032 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00012341029 28749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.883141 0.0 20.0 0.0 408.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28749 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029 CCMSLIB00010109926 47723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883128 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47723 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00016341076 262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883088 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_262 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883088 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_265 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883088 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_464 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883088 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_408 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883088 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_280 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 24110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883088 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24110 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 24136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883088 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24136 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.883088 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_425 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 24002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883088 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24002 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00005767055 30941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.883084 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30941 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005465577 39952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883035 2.02093 13.0 0.0010070801 498.324 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39952 1 """2-((4R)-4-((3R,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 498.325 497.318 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(C)CCS(=O)(O)=O)=O)C """InChI=1S/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33)/t18-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1""" 1 Positive BILELIB19 498.325 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO5S MFDHSRQWKNAICJ-JSZKKBQESA-N MFDHSRQWKNAICJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465577 CCMSLIB00006679010 56627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.883022 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56627 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006114412 48452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882985 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48452 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013641046 47122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882955 0.0 7.0 0.0 324.217 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_47122 1 3-hydroxydecanoyl dopamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 324.217 323.21 1 CCCCCCCC(O)CC(=O)NCCc1ccc(O)c(O)c1 """InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-15(20)13-18(23)19-11-10-14-8-9-16(21)17(22)12-14/h8-9,12,15,20-22H,2-7,10-11,13H2,1H3,(H,19,23)""" """InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-15(20)13-18(23)19-11-10-14-8-9-16(21)17(22)12-14/h8-9,12,15,20-22H,2-7,10-11,13H2,1H3,(H,19,23) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 324.217 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H29NO4 LAYJELKPGUNWME-UHFFFAOYSA-N LAYJELKPGUNWME Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641046 CCMSLIB00013641046 47088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882955 0.0 7.0 0.0 324.217 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_47088 1 3-hydroxydecanoyl dopamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 324.217 323.21 1 CCCCCCCC(O)CC(=O)NCCc1ccc(O)c(O)c1 """InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-15(20)13-18(23)19-11-10-14-8-9-16(21)17(22)12-14/h8-9,12,15,20-22H,2-7,10-11,13H2,1H3,(H,19,23)""" """InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-15(20)13-18(23)19-11-10-14-8-9-16(21)17(22)12-14/h8-9,12,15,20-22H,2-7,10-11,13H2,1H3,(H,19,23) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 324.217 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H29NO4 LAYJELKPGUNWME-UHFFFAOYSA-N LAYJELKPGUNWME Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641046 CCMSLIB00005767055 67710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882935 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67710 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005767055 78538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.882932 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78538 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00010010830 6161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882931 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6161 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 6114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882931 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6114 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 6056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882931 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6056 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 86685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882931 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86685 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 86613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882931 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86613 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 86365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882931 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86365 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 86521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882931 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86521 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 86853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882931 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86853 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 86360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882931 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86360 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00006582681 16366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8829 3.49187 9.0 0.001953125 559.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16366 1 Gln-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 559.335 536.346 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 559.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-MWHBGDEASA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582681 CCMSLIB00005465559 2940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882897 2.10338 15.0 0.0009765625 464.282 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2940 1 """2-((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 464.283 499.297 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1""" 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465559 CCMSLIB00006582513 63479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882895 0.0 15.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63479 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582513 CCMSLIB00010114531 6682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882881 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6682 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00000567923 22420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882879 3.47226 12.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22420 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00006114412 54716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882873 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54716 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010109855 46113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.882854 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46113 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00011434814 39428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882817 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39428 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 7804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882817 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7804 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 39903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882817 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39903 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 39931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882817 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39931 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 7823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882817 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7823 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 7521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882817 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7521 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00006582245 72349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882808 0.0 15.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72349 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00006679010 55800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882802 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55800 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006114412 24345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882786 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24345 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010114531 77488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882758 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77488 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006114412 76474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882754 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76474 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005767055 33134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882734 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33134 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00011432588 85355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882717 1.98877 12.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85355 1 Leu-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432588 CCMSLIB00011432588 85345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882717 1.98877 12.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85345 1 Leu-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432588 CCMSLIB00011432526 13158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882711 3.6967 6.0 0.001953125 528.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13158 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00006114412 71045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.882686 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71045 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005767055 1584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882675 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1584 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00016341133 73882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882664 2.3789 6.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73882 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 73774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882664 2.3789 6.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73774 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00011432467 9160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.88265 2.24107 8.0 0.0010070801 449.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9160 1 1,3-diaminopropane-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 449.374 448.366 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O3/c1-17(5-8-24(32)29-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,30-31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1 1 Positive BILELIB19 449.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O3 CKINLYUESGTGNK-KYNCMJSCSA-N CKINLYUESGTGNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432467 CCMSLIB00013641507 88300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882642 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88300 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 81393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882642 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81393 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 81838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882642 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81838 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882642 4.74182 6.0 0.0019836426 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 29453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882639 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29453 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 29494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882639 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29494 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 47171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.882639 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47171 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 47151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.882639 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47151 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00013641507 29411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882639 7.14921 6.0 0.0029907227 418.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29411 1 3-hydroxy-cis-13-octadecenoyl tyramine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 418.329 417.324 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5-""" """InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)22-26(30)27-21-20-23-16-18-24(28)19-17-23/h5-6,16-19,25,28-29H,2-4,7-15,20-22H2,1H3,(H,27,30)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 418.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 WPBXMSBPTVHORI-WAYWQWQTSA-N WPBXMSBPTVHORI Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641507 CCMSLIB00006582370 2903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882635 0.0 19.0 0.0 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2903 1 Gln-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-11-26(35)31-23(27(36)37)9-10-25(30)34)20-7-8-21-19-6-5-17-14-18(32)12-13-28(17,2)22(19)15-24(33)29(20,21)3/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18-,19+,20-,21+,22+,23?,24+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 FLXKZFGVFOVEJM-LWMJQZJZSA-N FLXKZFGVFOVEJM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582370 CCMSLIB00006582256 67878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882586 3.63471 20.0 0.001953125 537.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67878 1 Gln-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 CNGHUSPOYWEVTQ-OWWNDVJESA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582256 CCMSLIB00005767055 63779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882566 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63779 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005767055 20542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882526 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20542 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00013576280 71373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882503 3.57617 7.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71373 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576280 CCMSLIB00010114531 44299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882474 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44299 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006679010 38652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882469 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38652 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005767055 62153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882468 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62153 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005767055 87652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882467 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87652 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005767055 41381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882459 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41381 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006114412 70325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882411 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70325 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 71635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882404 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71635 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582401 21950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.882342 4.07438 14.0 0.0020141602 494.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21950 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00010109926 4321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882334 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4321 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010109926 28036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882334 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28036 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005788126 79382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882328 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79382 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005733063 48408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882298 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48408 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00005733063 79242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882298 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79242 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00006680044 2130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882288 0.0 18.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2130 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00003140225 41034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41034 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 41000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41000 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 9067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9067 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 9347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9347 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 40945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40945 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 9195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9195 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 40848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40848 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 40295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40295 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 40330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40330 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 40720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40720 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 40917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40917 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 9264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9264 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 40918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40918 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 9265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9265 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 8677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_8677 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 8432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_8432 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 8642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_8642 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 8518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_8518 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 8597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_8597 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 40083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40083 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 40085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40085 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 9292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9292 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 9381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9381 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 40250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40250 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 8430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_8430 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 40171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.882233 0.0 10.0 0.0 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40171 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00005767055 1078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.88222 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1078 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006680044 8601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882215 0.0 17.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8601 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00005767055 498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882179 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_498 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006679010 16379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882161 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16379 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006114412 72462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882134 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72462 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006680124 32340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.882115 0.0 19.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32340 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00005766958 8555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882112 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8555 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016225495 35649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882058 0.0 8.0 0.0 316.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35649 1 DOPAMANTINE [CCS=180.6915740966797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 316.191 315.184 1 O=C(NCCc1cc(O)c(O)cc1)C12CC3CC(CC(C3)C1)C2 InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 316.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H25NO3 ZWKFENYDXISLGK-UHFFFAOYSA-N ZWKFENYDXISLGK Benzenoids Phenols Benzenediols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016225495 CCMSLIB00016225495 35718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.882058 0.0 8.0 0.0 316.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35718 1 DOPAMANTINE [CCS=180.6915740966797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 316.191 315.184 1 O=C(NCCc1cc(O)c(O)cc1)C12CC3CC(CC(C3)C1)C2 InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 316.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H25NO3 ZWKFENYDXISLGK-UHFFFAOYSA-N ZWKFENYDXISLGK Benzenoids Phenols Benzenediols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016225495 CCMSLIB00003139832 55931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.88205 0.0 13.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55931 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00006114412 38617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.882043 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38617 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010109926 43055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.882038 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43055 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006114412 70241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.88203 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70241 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 62533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.882021 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62533 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010110368 78396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881997 0.0 17.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78396 1 DEOXYCHOLIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 375.289 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 KXGVEGMKQFWNSR-UHFFFAOYSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110368 CCMSLIB00010110368 78269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881997 0.0 17.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78269 1 DEOXYCHOLIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 375.289 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 KXGVEGMKQFWNSR-UHFFFAOYSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110368 CCMSLIB00006114412 44561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881989 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44561 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016211983 37984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881962 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37984 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00013641423 27599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881924 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27599 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00016339106 88246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881857 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88246 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 88276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881857 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88276 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 81786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881857 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81786 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 56 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881857 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 81712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881857 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81712 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 88182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881857 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88182 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00005464742 38066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.881809 2.68348 14.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38066 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00010138322 44842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881762 0.0 16.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44842 1 cholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 373.274 408.288 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive MCE-DRUG 373.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010138322 CCMSLIB00005767055 61261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881754 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61261 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00016341804 14055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881748 2.02886 19.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14055 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 13968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881748 2.02886 19.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13968 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 14042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881748 2.02886 19.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14042 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00005767055 70705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881735 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70705 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005767055 35582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881727 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35582 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005767055 66874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881726 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66874 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005766958 78010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881725 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78010 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010124687 26332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.881712 2.42174 15.0 0.0009765625 403.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26332 1 dehydrocholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 403.248 0.0 1 CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C """InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 403.248 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H34O5 OHXPGWPVLFPUSM-UHFFFAOYSA-N OHXPGWPVLFPUSM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124687 CCMSLIB00010107961 79203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.881691 2.15973 15.0 0.0010070801 466.298 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79203 1 Taurolithocholate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 466.299 0.0 1 CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C """InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1""" 3 Positive BERKELEY-LAB 466.299 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO5S QBYUNVOYXHFVKC-UHFFFAOYSA-N QBYUNVOYXHFVKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107961 CCMSLIB00010109855 33135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881686 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33135 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00006581917 5726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881666 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5726 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00006679010 40851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881666 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40851 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 55329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881666 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55329 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 81144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881652 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81144 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00000567955 66258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.88162 0.0 10.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66258 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 Positive MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567955 CCMSLIB00005788126 65638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881609 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65638 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005736064 80533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881568 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80533 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00006114412 87407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881536 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87407 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00012176430 39241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881496 0.0 7.0 0.0 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39241 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00011435676 66528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881483 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66528 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 87708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881483 1.75814 8.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87708 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011432657 85368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881472 1.87298 14.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85368 1 Lys-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-12-27(35)32-25(28(36)37)6-4-5-15-31)22-10-11-23-21-9-8-19-16-20(33)13-14-29(19,2)24(21)17-26(34)30(22,23)3/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 NQGPNQJTMGFHLB-DTHHIQQKSA-N NQGPNQJTMGFHLB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432657 CCMSLIB00005762905 35703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881446 0.0 6.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35703 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 3 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00006114412 54674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881438 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54674 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582205 60714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881393 1.98877 16.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60714 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00006582205 60701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881393 1.98877 16.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60701 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582205 CCMSLIB00005788126 55930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.881385 2.61622 14.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55930 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00006581980 71638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.881361 1.86252 15.0 0.0009765625 524.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71638 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581980 CCMSLIB00005767055 71678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881352 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71678 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006679010 82013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881311 4.50512 10.0 0.0009918213 220.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82013 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005767055 23731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881309 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23731 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006114412 5569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881296 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5569 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006122412 9216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881294 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9216 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 8956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881294 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8956 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 8834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881294 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8834 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 9163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881294 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9163 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 8709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881294 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8709 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 8749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881294 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8749 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00016339322 18037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881294 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18037 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00006122412 9066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881294 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9066 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 8653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881294 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8653 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00016339322 80933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881294 0.0 7.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80933 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00006122412 9276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881294 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9276 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00010110864 46750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881288 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46750 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00010114531 24217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881282 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24217 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00013576297 27173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881263 0.0 7.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27173 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576297 CCMSLIB00012176430 44220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881263 0.0 7.0 0.0 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44220 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00005464730 54459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.881249 0.0 13.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54459 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 391.284 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464730 CCMSLIB00006114412 66032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.88121 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66032 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 16253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881208 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16253 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006680117 78636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8812 4.25386 16.0 0.0019836426 466.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78636 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037407 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680117 CCMSLIB00016351819 64554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881198 9.80206 7.0 0.0030212402 308.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64554 1 n-methyl taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 308.225 307.218 1 Dodecanal_Amine_batch2_P2_C9.mzML:scan:641 CCCCCCCCCCCCN(C)CCS(=O)(=O)O InChI=1S/C15H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-20(17,18)19/h3-15H2,1-2H3,(H,17,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 308.225 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33NO3S TYYFOBPOUHHBNZ-UHFFFAOYSA-N TYYFOBPOUHHBNZ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016351819 CCMSLIB00016351819 64518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881198 9.80206 7.0 0.0030212402 308.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64518 1 n-methyl taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 308.225 307.218 1 Dodecanal_Amine_batch2_P2_C9.mzML:scan:641 CCCCCCCCCCCCN(C)CCS(=O)(=O)O InChI=1S/C15H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-20(17,18)19/h3-15H2,1-2H3,(H,17,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 308.225 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33NO3S TYYFOBPOUHHBNZ-UHFFFAOYSA-N TYYFOBPOUHHBNZ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016351819 CCMSLIB00016351819 245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881198 9.80206 7.0 0.0030212402 308.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_245 1 n-methyl taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 308.225 307.218 1 Dodecanal_Amine_batch2_P2_C9.mzML:scan:641 CCCCCCCCCCCCN(C)CCS(=O)(=O)O InChI=1S/C15H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-20(17,18)19/h3-15H2,1-2H3,(H,17,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 308.225 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33NO3S TYYFOBPOUHHBNZ-UHFFFAOYSA-N TYYFOBPOUHHBNZ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016351819 CCMSLIB00016351819 277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881198 9.80206 7.0 0.0030212402 308.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_277 1 n-methyl taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 308.225 307.218 1 Dodecanal_Amine_batch2_P2_C9.mzML:scan:641 CCCCCCCCCCCCN(C)CCS(=O)(=O)O InChI=1S/C15H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-20(17,18)19/h3-15H2,1-2H3,(H,17,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 308.225 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33NO3S TYYFOBPOUHHBNZ-UHFFFAOYSA-N TYYFOBPOUHHBNZ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016351819 CCMSLIB00005767055 70860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881164 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70860 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006679010 71090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881152 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71090 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005788126 60519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881138 0.0 15.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60519 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00006114412 8397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.88113 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8397 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005767055 86618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.88112 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86618 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006114412 43257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881082 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43257 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005767055 25204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881068 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25204 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00010110368 74659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881051 0.0 17.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74659 1 DEOXYCHOLIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 375.289 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 KXGVEGMKQFWNSR-UHFFFAOYSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110368 CCMSLIB00005767055 56692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.88104 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56692 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006583901 67493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881035 0.99483 9.0 0.0009765625 981.638 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67493 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry 2M+Na 981.639 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 981.639 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583901 CCMSLIB00006583901 67227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881035 0.99483 9.0 0.0009765625 981.638 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67227 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry 2M+Na 981.639 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 981.639 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583901 CCMSLIB00006583901 67467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881035 0.99483 9.0 0.0009765625 981.638 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67467 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry 2M+Na 981.639 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 981.639 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583901 CCMSLIB00006583901 67232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881035 0.99483 9.0 0.0009765625 981.638 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67232 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry 2M+Na 981.639 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 981.639 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583901 CCMSLIB00006583901 67489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881035 0.99483 9.0 0.0009765625 981.638 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67489 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry 2M+Na 981.639 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 981.639 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583901 CCMSLIB00006583901 67498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881035 0.99483 9.0 0.0009765625 981.638 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67498 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry 2M+Na 981.639 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 981.639 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583901 CCMSLIB00006583901 67180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881035 0.99483 9.0 0.0009765625 981.638 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67180 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry 2M+Na 981.639 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 981.639 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583901 CCMSLIB00006583901 67202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881035 0.99483 9.0 0.0009765625 981.638 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67202 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry 2M+Na 981.639 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 981.639 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583901 CCMSLIB00005464807 42853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.881035 0.0 17.0 0.0 405.264 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42853 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 405.264 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 405.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464807 CCMSLIB00011434811 82253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881025 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82253 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 81820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881025 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81820 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 88136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881025 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88136 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 87855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881025 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87855 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 81746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.881025 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81746 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 87820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.881025 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87820 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00006680124 55222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881014 2.29067 15.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55222 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006680124 24708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.881014 2.29067 15.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24708 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006680124 25298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.881014 2.29067 15.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25298 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006679010 57384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.881014 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57384 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006680124 54896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881014 2.29067 15.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54896 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00003138721 55329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.881001 2.73334 13.0 0.0009765625 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55329 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-2H2O 357.278 0.0 1 474259 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138721 CCMSLIB00006582135 56008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.881 2.25638 12.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56008 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00006582135 56165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.881 2.25638 12.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56165 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00006582135 55983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.881 2.25638 12.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55983 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00013576125 65804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.881 2.19306 11.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65804 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00010109926 44544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880997 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44544 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006114412 46072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880989 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46072 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00003135837 23976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880952 9.74138 7.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23976 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00005767055 54083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880944 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54083 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00013576248 29636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880918 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29636 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 29635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880918 0.0 8.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29635 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576590 29633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880916 1.63871 8.0 0.0010375977 633.179 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29633 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576590 CCMSLIB00010109926 70802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.880891 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70802 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006582070 81977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880882 3.74134 10.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81977 1 Tyr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-NVBOXNOUSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582070 CCMSLIB00006582070 81975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880882 3.74134 10.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81975 1 Tyr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-NVBOXNOUSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582070 CCMSLIB00005435820 53749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53749 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53753 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53797 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53803 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53747 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53751 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53806 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53800 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53756 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53752 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53799 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53750 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53804 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53805 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53802 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53798 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53755 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53801 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53754 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 53748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880877 0.0 16.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53748 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00016212828 38555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880876 2.60901 8.0 0.0010070801 386.0 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38555 1 2-Iodobenzoic acid_L-histidine [CCS=171.9564208984375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 386.001 384.993 1 O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1I InChI=1S/C13H12IN3O3/c14-10-4-2-1-3-9(10)12(18)17-11(13(19)20)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 386.001 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H12IN3O3 ULFOSXAOVXISLS-NSHDSACASA-N ULFOSXAOVXISLS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212828 CCMSLIB00003135234 23028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880844 2.82944 7.0 0.0009765625 345.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23028 1 Spectral Match to Tyr-Tyr from NIST14 ESI Q-TOF Isolated Data from System Wide MS course Data deposited by daniel M+H 345.144 0.0 1 3 Positive GNPS-NIST14-MATCHES 345.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135234 CCMSLIB00010010817 27789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880806 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27789 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 27787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880806 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27787 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 27836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880806 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27836 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 27821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880806 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27821 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 37824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880806 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37824 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 27814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880806 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27814 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 27817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880806 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27817 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 27084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880806 1.85158 7.0 0.0009765625 527.422 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27084 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00005465725 79377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880802 2.57378 15.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79377 1 """(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@]1([C@]2(C)[C@H](O)C[C@@]3([H])[C@@]1([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC[C@@H]2[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-BJOVICNYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465725 CCMSLIB00005767055 58924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.880786 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58924 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005767055 46112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880772 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46112 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00010010623 66960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880756 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66960 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 3312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880756 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3312 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 67200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880756 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67200 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 67219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880756 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67219 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 3636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880756 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3636 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 4065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880756 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4065 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00006679010 5126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.880744 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5126 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005767055 41899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.880733 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41899 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00013576291 37558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.880717 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37558 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 32938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880717 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32938 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 33036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880717 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33036 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 33132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880717 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33132 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 33038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880717 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33038 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 33156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880717 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33156 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 33037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880717 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33037 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 32956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880717 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32956 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 32978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880717 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32978 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 37531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.880717 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37531 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 33208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880717 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33208 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 33195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880717 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33195 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582190 17019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880664 2.16886 14.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17019 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00006581917 44329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880629 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44329 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00011434770 20251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880615 2.05811 9.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20251 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 20250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880615 2.05811 9.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20250 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 20249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880615 2.05811 9.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20249 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00016338938 8072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880598 0.0 6.0 0.0 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8072 1 Candidate Putrescine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.181 187.181 0 CCCCCC(=O)NCCCCN InChI=1S/C10H22N2O/c1-2-3-4-7-10(13)12-9-6-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.181 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O KWIXZEIOOKLJIC-UHFFFAOYSA-N KWIXZEIOOKLJIC Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338938 CCMSLIB00005738184 39720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880597 0.0 9.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39720 1 Massbank:RP017402 Sinapic acid|3,5-dimethoxy-4-hydroxycinnamic acid|3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid ESI qTof Isolated Massbank Massbank M+H 225.076 0.0 1 530-59-6 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O 1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ 3 Positive MASSBANK 225.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738184 CCMSLIB00012377026 83646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880566 3.78456 9.0 0.0010070801 266.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83646 1 CHEMBL446487 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 266.102 265.095 1 O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C13H15NO5/c15-11(6-7-12(16)17)14-10(13(18)19)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19) CWAGPBPLOYGROC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 266.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H15NO5 CWAGPBPLOYGROC-UHFFFAOYSA-N CWAGPBPLOYGROC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012377026 CCMSLIB00016340254 86054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880549 3.3433 11.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86054 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 48592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880549 3.3433 11.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48592 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 48608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880549 3.3433 11.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48608 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 86088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880549 3.3433 11.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86088 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 48585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880549 3.3433 11.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48585 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 86042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880549 3.3433 11.0 0.0010070801 301.224 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86042 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00005767055 37294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880543 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37294 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00013015818 55021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880539 0.0 10.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55021 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00006582238 43577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.88051 1.92736 11.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43577 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582238 CCMSLIB00005767055 71400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880508 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71400 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00016352073 31616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880484 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31616 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 31633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880484 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31633 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 75706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880484 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75706 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 75719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880484 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75719 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00010010612 7612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.880482 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7612 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00006582045 85487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880482 0.0 9.0 0.0 521.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85487 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582045 CCMSLIB00010010612 39572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880482 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39572 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00011432700 35785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880477 1.80388 12.0 0.0009765625 541.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35785 1 Met-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 541.367 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,25+,28-,29-/m1/s1 1 Positive BILELIB19 541.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432700 CCMSLIB00013576125 49658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.880469 2.19306 10.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49658 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00006114412 55362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880467 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55362 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010114531 25736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880437 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25736 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005435583 40684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880422 0.0 14.0 0.0 464.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40684 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.283 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435583 CCMSLIB00003136619 23458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880416 12.8427 11.0 0.0039978027 311.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23458 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00013641423 26412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880401 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26412 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00005736064 16794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880373 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16794 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00013576258 5509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880371 0.0 6.0 0.0 365.105 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5509 1 Lactose (known structural isomers: 3; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 365.105 342.116 1 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 365.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 DKXNBNKWCZZMJT-JVCRWLNRSA-N DKXNBNKWCZZMJT Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576258 CCMSLIB00013576258 5499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880371 0.0 6.0 0.0 365.105 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5499 1 Lactose (known structural isomers: 3; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 365.105 342.116 1 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 365.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 DKXNBNKWCZZMJT-JVCRWLNRSA-N DKXNBNKWCZZMJT Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576258 CCMSLIB00013576258 5506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880371 0.0 6.0 0.0 365.105 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5506 1 Lactose (known structural isomers: 3; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 365.105 342.116 1 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 365.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 DKXNBNKWCZZMJT-JVCRWLNRSA-N DKXNBNKWCZZMJT Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576258 CCMSLIB00012870535 18723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880342 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18723 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 80166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880342 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80166 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 80287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880342 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80287 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 18645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880342 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18645 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 80207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880342 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80207 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 18860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880342 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18860 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00006582295 48721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.88034 2.05379 18.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48721 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582295 CCMSLIB00005766958 41765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880321 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41765 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013576291 74209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880313 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74209 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005767055 60485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880302 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60485 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006680124 15584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880257 0.0 16.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15584 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006114412 4165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.88024 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4165 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010113360 41059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880228 0.0 15.0 0.0 385.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41059 1 dehydrocholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 385.237 0.0 1 CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C """InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 385.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H34O5 OHXPGWPVLFPUSM-UHFFFAOYSA-N OHXPGWPVLFPUSM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113360 CCMSLIB00005463721 64270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880201 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64270 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00013641423 38919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.880134 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38919 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00005716807 2908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880101 1.92017 14.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2908 1 Phenylalanine deoxycholic acid LC-ESI Orbitrap Other Dorrestein lfnothias M+H 540.368 0.0 1 C[C@H](CCC(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 3 Positive GNPS-LIBRARY 540.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716807 CCMSLIB00006582090 21943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880089 1.87311 16.0 0.0009765625 521.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21943 1 Gln-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-11-26(35)31-23(27(36)37)9-10-25(30)34)20-7-8-21-19-6-5-17-14-18(32)12-13-28(17,2)22(19)15-24(33)29(20,21)3/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18-,19+,20-,21+,22+,23?,24+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 FLXKZFGVFOVEJM-LWMJQZJZSA-N FLXKZFGVFOVEJM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582090 CCMSLIB00010116398 20233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.880072 2.41882 9.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20233 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00005767055 11605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.880062 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11605 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00011432540 43 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880038 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432540 CCMSLIB00006582187 56138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880035 0.0 18.0 0.0 474.357 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56138 1 Val-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 474.357 491.361 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)9-6-17(3)20-7-8-21-19-15-24(32)23-14-18(31)10-12-29(23,5)22(19)11-13-28(20,21)4/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,26?,28-,29-/m1/s1 2 Positive BILELIB19 474.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 STPSGKIPCULXDW-RZUWVZROSA-N STPSGKIPCULXDW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582187 CCMSLIB00006582187 56822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880035 0.0 18.0 0.0 474.357 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56822 1 Val-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 474.357 491.361 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)9-6-17(3)20-7-8-21-19-15-24(32)23-14-18(31)10-12-29(23,5)22(19)11-13-28(20,21)4/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,26?,28-,29-/m1/s1 2 Positive BILELIB19 474.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 STPSGKIPCULXDW-RZUWVZROSA-N STPSGKIPCULXDW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582187 CCMSLIB00006582187 56206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.880035 0.0 18.0 0.0 474.357 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56206 1 Val-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 474.357 491.361 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)9-6-17(3)20-7-8-21-19-15-24(32)23-14-18(31)10-12-29(23,5)22(19)11-13-28(20,21)4/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,26?,28-,29-/m1/s1 2 Positive BILELIB19 474.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 STPSGKIPCULXDW-RZUWVZROSA-N STPSGKIPCULXDW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582187 CCMSLIB00010010651 80265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880025 0.0 9.0 0.0 329.255 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80265 1 Arg-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 329.255 328.247 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C16H32N4O3/c1-2-3-4-5-6-7-8-11-14(21)20-13(15(22)23)10-9-12-19-16(17)18/h13H,2-12H2,1H3,(H,20,21)(H,22,23)(H4,17,18,19) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.255 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H32N4O3 NYZWKRFOLLVIDM-UHFFFAOYSA-N NYZWKRFOLLVIDM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010651 CCMSLIB00010010651 18827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880025 0.0 9.0 0.0 329.255 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18827 1 Arg-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 329.255 328.247 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C16H32N4O3/c1-2-3-4-5-6-7-8-11-14(21)20-13(15(22)23)10-9-12-19-16(17)18/h13H,2-12H2,1H3,(H,20,21)(H,22,23)(H4,17,18,19) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.255 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H32N4O3 NYZWKRFOLLVIDM-UHFFFAOYSA-N NYZWKRFOLLVIDM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010651 CCMSLIB00010010651 19086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880025 0.0 9.0 0.0 329.255 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19086 1 Arg-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 329.255 328.247 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C16H32N4O3/c1-2-3-4-5-6-7-8-11-14(21)20-13(15(22)23)10-9-12-19-16(17)18/h13H,2-12H2,1H3,(H,20,21)(H,22,23)(H4,17,18,19) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.255 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H32N4O3 NYZWKRFOLLVIDM-UHFFFAOYSA-N NYZWKRFOLLVIDM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010651 CCMSLIB00010010651 18609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.880025 0.0 9.0 0.0 329.255 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18609 1 Arg-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 329.255 328.247 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C16H32N4O3/c1-2-3-4-5-6-7-8-11-14(21)20-13(15(22)23)10-9-12-19-16(17)18/h13H,2-12H2,1H3,(H,20,21)(H,22,23)(H4,17,18,19) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.255 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H32N4O3 NYZWKRFOLLVIDM-UHFFFAOYSA-N NYZWKRFOLLVIDM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010651 CCMSLIB00010010651 80150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880025 0.0 9.0 0.0 329.255 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80150 1 Arg-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 329.255 328.247 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C16H32N4O3/c1-2-3-4-5-6-7-8-11-14(21)20-13(15(22)23)10-9-12-19-16(17)18/h13H,2-12H2,1H3,(H,20,21)(H,22,23)(H4,17,18,19) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.255 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H32N4O3 NYZWKRFOLLVIDM-UHFFFAOYSA-N NYZWKRFOLLVIDM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010651 CCMSLIB00010010651 80409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.880025 0.0 9.0 0.0 329.255 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80409 1 Arg-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 329.255 328.247 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C16H32N4O3/c1-2-3-4-5-6-7-8-11-14(21)20-13(15(22)23)10-9-12-19-16(17)18/h13H,2-12H2,1H3,(H,20,21)(H,22,23)(H4,17,18,19) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.255 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H32N4O3 NYZWKRFOLLVIDM-UHFFFAOYSA-N NYZWKRFOLLVIDM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010651 CCMSLIB00013576357 68269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.880019 0.0 6.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68269 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00016211983 5356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.87998 0.0 7.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5356 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00003138970 20343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879978 2.644 11.0 0.0009765625 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20343 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00012870535 29335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.879957 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29335 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 68336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.879957 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68336 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 68404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.879957 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68404 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 29452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.879957 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29452 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 68304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.879957 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68304 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 29270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.879957 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29270 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00003139338 47639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.87995 3.85721 7.0 0.0010070801 261.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47639 1 Spectral Match to PyroGlu-Met from NIST14 ESI Q-TOF Isolated Data from Pieter C. Dorrestein Data deposited by daniel M+H 261.09 0.0 1 3 Positive GNPS-NIST14-MATCHES 261.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139338 CCMSLIB00003139338 48067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.87995 3.85721 7.0 0.0010070801 261.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_48067 1 Spectral Match to PyroGlu-Met from NIST14 ESI Q-TOF Isolated Data from Pieter C. Dorrestein Data deposited by daniel M+H 261.09 0.0 1 3 Positive GNPS-NIST14-MATCHES 261.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139338 CCMSLIB00003139338 47059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.87995 3.85721 7.0 0.0010070801 261.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47059 1 Spectral Match to PyroGlu-Met from NIST14 ESI Q-TOF Isolated Data from Pieter C. Dorrestein Data deposited by daniel M+H 261.09 0.0 1 3 Positive GNPS-NIST14-MATCHES 261.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139338 CCMSLIB00003139338 47830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.87995 3.85721 7.0 0.0010070801 261.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47830 1 Spectral Match to PyroGlu-Met from NIST14 ESI Q-TOF Isolated Data from Pieter C. Dorrestein Data deposited by daniel M+H 261.09 0.0 1 3 Positive GNPS-NIST14-MATCHES 261.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139338 CCMSLIB00003139338 47604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.87995 3.85721 7.0 0.0010070801 261.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47604 1 Spectral Match to PyroGlu-Met from NIST14 ESI Q-TOF Isolated Data from Pieter C. Dorrestein Data deposited by daniel M+H 261.09 0.0 1 3 Positive GNPS-NIST14-MATCHES 261.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139338 CCMSLIB00003139338 47584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.87995 3.85721 7.0 0.0010070801 261.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47584 1 Spectral Match to PyroGlu-Met from NIST14 ESI Q-TOF Isolated Data from Pieter C. Dorrestein Data deposited by daniel M+H 261.09 0.0 1 3 Positive GNPS-NIST14-MATCHES 261.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139338 CCMSLIB00003139338 47900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.87995 3.85721 7.0 0.0010070801 261.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47900 1 Spectral Match to PyroGlu-Met from NIST14 ESI Q-TOF Isolated Data from Pieter C. Dorrestein Data deposited by daniel M+H 261.09 0.0 1 3 Positive GNPS-NIST14-MATCHES 261.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139338 CCMSLIB00003139338 47098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.87995 3.85721 7.0 0.0010070801 261.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47098 1 Spectral Match to PyroGlu-Met from NIST14 ESI Q-TOF Isolated Data from Pieter C. Dorrestein Data deposited by daniel M+H 261.09 0.0 1 3 Positive GNPS-NIST14-MATCHES 261.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139338 CCMSLIB00005463909 55029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.879913 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55029 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00010114531 426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.879905 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_426 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005435547 79169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879894 2.68347 12.0 0.0010070801 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79169 1 hyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 83-49-8 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435547 CCMSLIB00005435547 78998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879894 2.68347 12.0 0.0010070801 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78998 1 hyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 83-49-8 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435547 CCMSLIB00001059656 36926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.879882 3.64579 6.0 0.0010070801 276.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36926 1 phenylethylamide 275 LC-ESI qTof Other HW HW M+H 276.231 0.0 0 3 Positive GNPS-LIBRARY 276.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Phenylethylamides[Molecular Family] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001059656 CCMSLIB00001059656 36408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.879882 3.64579 6.0 0.0010070801 276.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36408 1 phenylethylamide 275 LC-ESI qTof Other HW HW M+H 276.231 0.0 0 3 Positive GNPS-LIBRARY 276.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Phenylethylamides[Molecular Family] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001059656 CCMSLIB00001059656 35811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.879882 3.64579 6.0 0.0010070801 276.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35811 1 phenylethylamide 275 LC-ESI qTof Other HW HW M+H 276.231 0.0 0 3 Positive GNPS-LIBRARY 276.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Phenylethylamides[Molecular Family] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001059656 CCMSLIB00001059656 36961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.879882 3.64579 6.0 0.0010070801 276.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36961 1 phenylethylamide 275 LC-ESI qTof Other HW HW M+H 276.231 0.0 0 3 Positive GNPS-LIBRARY 276.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Phenylethylamides[Molecular Family] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001059656 CCMSLIB00005435575 71058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.879877 4.04215 12.0 0.0020141602 498.287 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71058 1 taurohyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 498.289 515.292 1 32747-07-2 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15?,16-,17-,18+,19+,20+,22+,23-,24+,25?,26?/m1/s1 1 Positive BILELIB19 498.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S XSOLDPYUICCHJX-QZEPYOAJSA-N XSOLDPYUICCHJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435575 CCMSLIB00003138970 78818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.879859 2.644 12.0 0.0009765625 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78818 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00006437754 3428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879733 0.0 12.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3428 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00006437754 62733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.879733 0.0 12.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62733 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00005766958 32203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.879719 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32203 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005435514 16814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.879623 0.0 16.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16814 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435514 CCMSLIB00003135234 24289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.879616 2.82944 6.0 0.0009765625 345.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24289 1 Spectral Match to Tyr-Tyr from NIST14 ESI Q-TOF Isolated Data from System Wide MS course Data deposited by daniel M+H 345.144 0.0 1 3 Positive GNPS-NIST14-MATCHES 345.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135234 CCMSLIB00013576709 9722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.879581 0.0 11.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9722 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.05 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576709 CCMSLIB00006582489 41738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879491 1.98877 14.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41738 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 41728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879491 1.98877 14.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41728 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00005465753 65635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879424 0.0 16.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65635 1 """(R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465753 CCMSLIB00006582657 77848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879411 2.04553 16.0 0.0010070801 492.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77848 1 Thr-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582657 CCMSLIB00013576229 76464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.879407 3.29544 11.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76464 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00005463721 77173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.879404 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77173 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005736064 20203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.879372 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20203 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00006582513 2599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.879353 2.03719 16.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2599 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582513 CCMSLIB00005766958 67664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87934 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67664 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005767055 65409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.879333 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65409 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00013583465 84549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87933 0.0 12.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84549 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00011435143 69180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.879328 4.14022 10.0 0.0010070801 243.244 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69180 1 putrescine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 243.243 242.236 1 CCCCCCCCCC(NCCCCN)=O InChI=1S/C14H30N2O/c1-2-3-4-5-6-7-8-11-14(17)16-13-10-9-12-15/h2-13,15H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 243.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H30N2O QYNFONKFEPXSAN-UHFFFAOYSA-N QYNFONKFEPXSAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435143 CCMSLIB00011435143 69005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.879328 4.14022 10.0 0.0010070801 243.244 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69005 1 putrescine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 243.243 242.236 1 CCCCCCCCCC(NCCCCN)=O InChI=1S/C14H30N2O/c1-2-3-4-5-6-7-8-11-14(17)16-13-10-9-12-15/h2-13,15H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 243.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H30N2O QYNFONKFEPXSAN-UHFFFAOYSA-N QYNFONKFEPXSAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435143 CCMSLIB00011435143 86045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.879328 4.14022 10.0 0.0010070801 243.244 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86045 1 putrescine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 243.243 242.236 1 CCCCCCCCCC(NCCCCN)=O InChI=1S/C14H30N2O/c1-2-3-4-5-6-7-8-11-14(17)16-13-10-9-12-15/h2-13,15H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 243.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H30N2O QYNFONKFEPXSAN-UHFFFAOYSA-N QYNFONKFEPXSAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435143 CCMSLIB00011435143 85939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.879328 4.14022 10.0 0.0010070801 243.244 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85939 1 putrescine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 243.243 242.236 1 CCCCCCCCCC(NCCCCN)=O InChI=1S/C14H30N2O/c1-2-3-4-5-6-7-8-11-14(17)16-13-10-9-12-15/h2-13,15H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 243.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H30N2O QYNFONKFEPXSAN-UHFFFAOYSA-N QYNFONKFEPXSAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435143 CCMSLIB00010110864 31944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87932 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31944 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00006679010 70243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.879218 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70243 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582755 22964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879185 1.81285 9.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22964 1 Tyr-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-JEDQFPGTSA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582755 CCMSLIB00010110368 66546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.879184 2.68348 16.0 0.0010070801 375.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66546 1 DEOXYCHOLIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 375.289 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 KXGVEGMKQFWNSR-UHFFFAOYSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110368 CCMSLIB00010110368 66399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.879184 2.68348 16.0 0.0010070801 375.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66399 1 DEOXYCHOLIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 375.289 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 KXGVEGMKQFWNSR-UHFFFAOYSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110368 CCMSLIB00010122665 60192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879181 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60192 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006582459 49535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.879177 2.11422 15.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49535 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582459 CCMSLIB00006584951 80263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879168 0.0 14.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80263 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584951 CCMSLIB00006584951 80398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879168 0.0 14.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80398 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584951 CCMSLIB00006584951 80235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879168 0.0 14.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80235 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584951 CCMSLIB00006584951 80257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879168 0.0 14.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80257 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584951 CCMSLIB00006584951 80357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879168 0.0 14.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80357 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584951 CCMSLIB00006584951 80247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879168 0.0 14.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80247 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584951 CCMSLIB00006584951 80404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879168 0.0 14.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80404 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584951 CCMSLIB00006584951 80206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879168 0.0 14.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80206 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584951 CCMSLIB00006584951 80387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879168 0.0 14.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80387 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584951 CCMSLIB00006584951 80372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879168 0.0 14.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80372 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584951 CCMSLIB00006584951 80381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879168 0.0 14.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80381 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584951 CCMSLIB00006584951 80241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879168 0.0 14.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80241 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584951 CCMSLIB00006679010 33332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.87916 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33332 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00013576291 27557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.879159 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27557 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00012319295 86953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.879136 0.0 13.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86953 1 cholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 426.321 408.288 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 1 Positive MSNLIB-POSITIVE 426.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012319295 CCMSLIB00010109926 84382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.879125 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84382 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013639802 53511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.879072 1.59779 6.0 0.0009765625 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53511 1 Hesperidin_40EV ESI qTof Commercial Axel_Marchal TE_MLS M+H 611.197 610.56 1 520-26-3 O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O)=CC2O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 1 Positive WINE-DB-QTOF 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639802 CCMSLIB00012818848 30044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.879058 0.0 7.0 0.0 254.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30044 1 AKOS026375796 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 254.119 253.111 1 Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 InChI=1S/C13H16FNO3/c1-8-6-9(14)4-5-10(8)11(16)15-7-13(2,3)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18) JVYSONNVMBHRFL-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 254.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16FNO3 JVYSONNVMBHRFL-UHFFFAOYSA-N JVYSONNVMBHRFL Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012818848 CCMSLIB00005465704 42043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.879032 1.92486 21.0 0.0009765625 507.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42043 1 """((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycylglycine""" ESI qTof crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])C2CC[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(NCC(NCC(O)=O)=O)=O """InChI=1S/C28H46N2O6/c1-16(4-9-24(33)29-14-25(34)30-15-26(35)36)20-7-8-21-19-6-5-17-12-18(31)10-11-27(17,2)22(19)13-23(32)28(20,21)3/h16-23,31-32H,4-15H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)/t16-,17-,18-,19?,20-,21+,22+,23+,27+,28-/m1/s1""" 1 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O6 YTHIOIIKGOBXQQ-VPFHLOBLSA-N YTHIOIIKGOBXQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465704 CCMSLIB00000567923 12674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.879029 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12674 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00011432629 3352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.878975 3.62023 11.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3352 1 Tyr-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 GADRVMPNTDRMDU-NVBOXNOUSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432629 CCMSLIB00011432757 85399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.878955 1.84834 8.0 0.0010375977 561.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85399 1 Trp-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 561.368 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29+,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 561.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432757 CCMSLIB00005767055 71741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878939 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71741 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006114412 37096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878937 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37096 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005767055 50425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.878936 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50425 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005464886 17799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.878887 2.57378 16.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17799 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-KRHHAYMPSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464886 CCMSLIB00005464704 43275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878876 0.0 14.0 0.0 361.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43275 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00011432514 85382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.878876 1.9834 11.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85382 1 Aminovaleric_acid-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 492.368 491.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO5/c1-18(7-10-25(33)30-15-5-4-6-26(34)35)21-8-9-22-27-23(12-14-29(21,22)3)28(2)13-11-20(31)16-19(28)17-24(27)32/h18-24,27,31-32H,4-17H2,1-3H3,(H,30,33)(H,34,35)/t18-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1 1 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5 AALAHUXOORKJHH-RIVYKNMTSA-N AALAHUXOORKJHH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432514 CCMSLIB00006124497 22303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878861 1.59779 12.0 0.0009765625 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22303 1 Hesperidin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 611.197 0.0 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124497 CCMSLIB00005767055 68064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878853 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68064 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00006584888 40558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878847 0.0 16.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40558 1 Ser-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584888 CCMSLIB00006582045 84800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.878846 1.87298 8.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84800 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582045 CCMSLIB00006582045 84797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.878846 1.87298 8.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84797 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582045 CCMSLIB00006582045 84794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.878846 1.87298 8.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84794 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582045 CCMSLIB00003135625 64022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.87881 0.0 8.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64022 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013576291 67661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.878804 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67661 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00010114531 500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878778 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_500 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00016341076 59366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.878754 0.0 12.0 0.0 410.41 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59366 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00005766958 24695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.8787 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24695 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016340123 59136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878683 3.69947 6.0 0.0010070801 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59136 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1678) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.223 272.223 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340123 CCMSLIB00005464808 66821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87863 2.52178 14.0 0.0009765625 387.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66821 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00005467951 27865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.878626 1.98876 17.0 0.0010070801 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27865 1 Leucine conjugated chenodeoxycholic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 506.385 0.0 1 C[CH](CCC(N[CH](CC(C)C)C(O)=O)=O)[CH]1CC[C]2([H])[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3CC[C]21C InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-26(34)9-6-18(3)21-7-8-22-27-23(11-13-30(21,22)5)29(4)12-10-20(32)15-19(29)16-25(27)33/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36) 3 Positive GNPS-LIBRARY 506.385 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H51NO5 BAOWHAJSJGJSBV-UHFFFAOYSA-N BAOWHAJSJGJSBV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467951 CCMSLIB00005464868 78632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878616 2.69796 14.0 0.0010070801 373.275 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78632 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-NSYKHXCCSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464868 CCMSLIB00003136744 39264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878597 0.0 15.0 0.0 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39264 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136744 CCMSLIB00012871608 81378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878597 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81378 1 2-(cyclobutylformamido)propanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 172.097 171.09 1 CC(NC(=O)C1CCC1)C(=O)O InChI=1S/C8H13NO3/c1-5(8(11)12)9-7(10)6-3-2-4-6/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12) DDOSHTXABJZKFX-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO3 DDOSHTXABJZKFX-UHFFFAOYSA-N DDOSHTXABJZKFX Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012871608 CCMSLIB00003136744 39267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878597 0.0 15.0 0.0 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39267 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136744 CCMSLIB00012871608 81380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878597 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81380 1 2-(cyclobutylformamido)propanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 172.097 171.09 1 CC(NC(=O)C1CCC1)C(=O)O InChI=1S/C8H13NO3/c1-5(8(11)12)9-7(10)6-3-2-4-6/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12) DDOSHTXABJZKFX-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO3 DDOSHTXABJZKFX-UHFFFAOYSA-N DDOSHTXABJZKFX Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012871608 CCMSLIB00012871608 81392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878597 0.0 6.0 0.0 172.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81392 1 2-(cyclobutylformamido)propanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 172.097 171.09 1 CC(NC(=O)C1CCC1)C(=O)O InChI=1S/C8H13NO3/c1-5(8(11)12)9-7(10)6-3-2-4-6/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12) DDOSHTXABJZKFX-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 172.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO3 DDOSHTXABJZKFX-UHFFFAOYSA-N DDOSHTXABJZKFX Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012871608 CCMSLIB00003136744 39293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878597 0.0 15.0 0.0 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39293 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136744 CCMSLIB00011434988 32861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878589 1.70306 7.0 0.0009765625 573.417 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32861 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 32857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878589 1.70306 7.0 0.0009765625 573.417 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32857 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 32859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878589 1.70306 7.0 0.0009765625 573.417 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32859 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00016340128 75902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.878537 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75902 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 75869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.878537 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75869 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 31658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878537 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31658 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 32069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878537 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32069 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 75736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.878537 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75736 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 31959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878537 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31959 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 31896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878537 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31896 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00006582722 19289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.878498 5.39504 10.0 0.0029907227 554.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19289 1 Tyr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582722 CCMSLIB00006114412 54397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.878428 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54397 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005464807 42854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878396 0.0 17.0 0.0 405.264 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42854 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 405.264 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 405.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464807 CCMSLIB00016341980 53781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878386 1.75526 14.0 0.0009765625 556.362 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53781 1 Tyrosine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 556.363 555.356 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1343 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C33H49NO6/c1-19(4-11-29(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-22(17-21(32)18-28(30)36)34-27(31(39)40)16-20-5-7-23(35)8-6-20/h5-8,19,21-22,24-28,30,34-36H,4,9-18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21+,22?,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 556.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 NCRQMLGWFBYHNA-OFYKYYPPSA-N NCRQMLGWFBYHNA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341980 CCMSLIB00006582292 36562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878366 1.81285 12.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36562 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 36561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878366 1.81285 12.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36561 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00005731255 56597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.878365 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56597 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731255 CCMSLIB00000479747 40705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.878356 49.44086 6.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40705 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00006582163 80918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.878353 3.96974 18.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80918 1 Ornithine-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@@H](CCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-9-26(34)31-24(27(35)36)5-4-14-30)20-7-8-21-19-16-25(33)23-15-18(32)10-12-29(23,3)22(19)11-13-28(20,21)2/h17-25,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 CTAHXWGVRNBACS-BYCFKNDHSA-N CTAHXWGVRNBACS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582163 CCMSLIB00006582163 80975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.878353 3.96974 18.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80975 1 Ornithine-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@@H](CCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-9-26(34)31-24(27(35)36)5-4-14-30)20-7-8-21-19-16-25(33)23-15-18(32)10-12-29(23,3)22(19)11-13-28(20,21)2/h17-25,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 CTAHXWGVRNBACS-BYCFKNDHSA-N CTAHXWGVRNBACS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582163 CCMSLIB00013940615 55590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878343 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55590 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00006582499 31001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.878322 1.92871 15.0 0.0009765625 506.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31001 1 Met-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582499 CCMSLIB00005767055 73779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.878315 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73779 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005465348 23496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.878311 0.0 16.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23496 1 """(4R)-4-((3R,5S,7S,9S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 [H][C@]12[C@@]3([C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]1(C)[C@@H]([C@@H](CCC(O)=O)C)CC2)[H] """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465348 CCMSLIB00012308152 12716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.878303 0.0 7.0 0.0 195.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12716 1 4-Aminohippuric acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 195.076 194.069 1 Nc1ccc(C(=O)NCC(=O)O)cc1 InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) HSMNQINEKMPTIC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10N2O3 HSMNQINEKMPTIC-UHFFFAOYSA-N HSMNQINEKMPTIC Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012308152 CCMSLIB00001058781 8514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8514 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 11729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11729 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 9430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9430 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 11098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11098 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 8481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8481 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 9757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9757 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 9670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9670 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 9624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9624 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 11792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11792 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 9943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9943 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 10367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10367 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 11107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11107 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 10034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10034 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 8646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8646 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 9802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9802 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 10334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10334 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 11085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11085 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 11803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11803 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 8363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8363 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 11457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11457 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 9342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9342 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 11034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11034 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 9317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9317 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 8668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8668 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 10090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10090 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 9006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9006 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 8661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8661 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 10468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_10468 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00001058781 8664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878287 2.85113 7.0 0.0010070801 353.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8664 1 Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Q-Exactive Plus Orbitrap Res 14k Dorrestein/Touboul lfnothias M+H 353.222 352.215 1 112410-23-8 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) 1 positive GNPS-COLLECTIONS-PESTICIDES-POSITIVE 353.222 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28N2O2 QYPNKSZPJQQLRK-UHFFFAOYSA-N QYPNKSZPJQQLRK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001058781 CCMSLIB00006582359 72155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878286 0.0 15.0 0.0 446.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72155 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582359 CCMSLIB00005761397 31830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878241 0.0 6.0 0.0 180.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31830 1 Massbank:LU080005 Phenacetin|N-(4-ethoxyphenyl)acetamide ESI Hybrid FT Isolated Massbank Massbank M+H 180.102 0.0 1 62-44-2 CCOC1=CC=C(NC(C)=O)C=C1 1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) 3 Positive MASSBANK 180.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13NO2 CPJSUEIXXCENMM-UHFFFAOYSA-N CPJSUEIXXCENMM Benzenoids Benzene and substituted derivatives Anilides Alkaloids|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005761397 CCMSLIB00005463721 66261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878212 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66261 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00013576390 384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878166 2.41882 10.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_384 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576390 CCMSLIB00013018976 70781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.878148 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70781 1 Capsaicin ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 306.206 305.199 1 COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ YKPUWZUDDOIDPM-SOFGYWHQSA-N 1 Positive MSNLIB-POSITIVE 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013018976 CCMSLIB00016338934 79829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878112 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79829 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 51775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878112 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51775 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 79715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878112 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79715 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 79824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878112 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79824 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 51814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878112 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51814 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 79666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878112 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79666 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 51716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878112 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51716 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00012079088 3178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87808 3.81204 14.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3178 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 3186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87808 3.81204 14.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3186 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 3170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87808 3.81204 14.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3170 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 3166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87808 3.81204 14.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3166 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 3174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87808 3.81204 14.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3174 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 3222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87808 3.81204 14.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3222 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 3225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87808 3.81204 14.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3225 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 3182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87808 3.81204 14.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3182 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00006680044 10649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.878073 0.0 16.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10649 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00010120210 58436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.878071 0.0 17.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58436 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00005767055 50274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.878033 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50274 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00011435395 41687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877992 0.0 10.0 0.0 399.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41687 1 Arg-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.333 398.326 1 CCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C21H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(26)25-18(20(27)28)15-14-17-24-21(22)23/h18H,2-17H2,1H3,(H,25,26)(H,27,28)(H4,22,23,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.333 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H42N4O3 ZOSBDKNSGHYOKS-UHFFFAOYSA-N ZOSBDKNSGHYOKS Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435395 CCMSLIB00011435395 41688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877992 0.0 10.0 0.0 399.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41688 1 Arg-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.333 398.326 1 CCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C21H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(26)25-18(20(27)28)15-14-17-24-21(22)23/h18H,2-17H2,1H3,(H,25,26)(H,27,28)(H4,22,23,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.333 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H42N4O3 ZOSBDKNSGHYOKS-UHFFFAOYSA-N ZOSBDKNSGHYOKS Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435395 CCMSLIB00011435395 41681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877992 0.0 10.0 0.0 399.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41681 1 Arg-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 399.333 398.326 1 CCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C21H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(26)25-18(20(27)28)15-14-17-24-21(22)23/h18H,2-17H2,1H3,(H,25,26)(H,27,28)(H4,22,23,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 399.333 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H42N4O3 ZOSBDKNSGHYOKS-UHFFFAOYSA-N ZOSBDKNSGHYOKS Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435395 CCMSLIB00012875558 5377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.877944 0.0 6.0 0.0 208.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5377 1 3,4-Dimethylhippuric acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 208.097 207.09 1 Cc1c(C)cc(C(=O)NCC(=O)O)cc1 InChI=1S/C11H13NO3/c1-7-3-4-9(5-8(7)2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14) ZDHXVMSVUHHHAE-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 208.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H13NO3 ZDHXVMSVUHHHAE-UHFFFAOYSA-N ZDHXVMSVUHHHAE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012875558 CCMSLIB00006582385 2899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877934 1.87298 14.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2899 1 Lys-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-12-27(35)32-25(28(36)37)6-4-5-15-31)22-10-11-23-21-9-8-19-16-20(33)13-14-29(19,2)24(21)17-26(34)30(22,23)3/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20-,21+,22-,23+,24+,25?,26+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 NQGPNQJTMGFHLB-DTHHIQQKSA-N NQGPNQJTMGFHLB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582385 CCMSLIB00005435824 17085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877928 1.33671 17.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17085 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005435824 17083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877928 1.33671 17.0 0.0010375977 776.233 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17083 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00005767055 30017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.877927 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30017 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00011432510 2925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877909 3.48769 18.0 0.0020141602 577.507 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2925 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00016339106 7944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877852 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7944 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 7974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877852 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7974 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 8085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877852 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8085 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 7880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877852 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7880 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 38975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877852 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38975 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 39025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877852 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39025 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 38855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877852 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38855 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 39216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877852 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39216 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00006582275 79786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877842 0.0 18.0 0.0 523.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79786 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582275 CCMSLIB00006582275 79862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877842 0.0 18.0 0.0 523.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79862 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582275 CCMSLIB00005766958 10867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877838 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10867 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005767055 36857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877824 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36857 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005464854 64835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877821 0.0 15.0 0.0 538.281 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64835 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 538.281 515.292 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(NCCS(=O)(O)=O)=O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,22-,24+,25+,26-/m1/s1""" 1 Positive BILELIB19 538.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-GLHJPAOKSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464854 CCMSLIB00013576115 23647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877813 5.08431 7.0 0.0010070801 198.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23647 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576115 CCMSLIB00003139536 20824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.877806 2.09421 15.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20824 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1 475310 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 3 Positive GNPS-NIST14-MATCHES 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139536 CCMSLIB00003139536 64176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877806 2.09421 15.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64176 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1 475310 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 3 Positive GNPS-NIST14-MATCHES 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139536 CCMSLIB00016343993 60647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87777 0.0 8.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60647 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 60650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87777 0.0 8.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60650 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00003136765 29875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877738 0.0 12.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29875 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00003136765 29873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877738 0.0 12.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29873 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00011432514 37090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877733 4.02878 13.0 0.0019836426 492.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37090 1 Aminovaleric_acid-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 492.368 491.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO5/c1-18(7-10-25(33)30-15-5-4-6-26(34)35)21-8-9-22-27-23(12-14-29(21,22)3)28(2)13-11-20(31)16-19(28)17-24(27)32/h18-24,27,31-32H,4-17H2,1-3H3,(H,30,33)(H,34,35)/t18-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1 1 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5 AALAHUXOORKJHH-RIVYKNMTSA-N AALAHUXOORKJHH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432514 CCMSLIB00010122665 60600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877696 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60600 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122665 60592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877696 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60592 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005435583 8604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877682 2.10338 14.0 0.0009765625 464.282 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8604 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.283 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435583 CCMSLIB00005467948 28138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877679 0.0 12.0 0.0 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28138 1 Tyrosine conjugated deoxycholic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H-H2O 556.364 0.0 1 [H]C12C(O)CC3CC(CCC3(C1CCC4(C2CCC4C(C)CCC(NC(C(O)=O)CC5=CC=C(C=C5)O)=O)C)C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40) 3 Positive GNPS-LIBRARY 556.364 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H49NO6 GADRVMPNTDRMDU-UHFFFAOYSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467948 CCMSLIB00006581995 35241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877662 1.81723 14.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35241 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006124497 3273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.877651 1.59779 12.0 0.0009765625 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3273 1 Hesperidin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 611.197 0.0 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124497 CCMSLIB00016211561 8090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877648 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8090 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 39219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877648 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39219 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 39222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877648 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39222 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 8094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877648 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8094 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 39228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877648 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39228 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 8087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877648 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8087 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00006680139 54154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877612 4.15883 16.0 0.0020141602 484.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54154 1 TAUROLITHOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038725 M+H 484.309 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O """InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1""" 3 positive MONA 484.309 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO5S QBYUNVOYXHFVKC-GBURMNQMSA-N QBYUNVOYXHFVKC Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680139 CCMSLIB00011432553 805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877594 5.48519 13.0 0.0030517578 556.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_805 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432553 CCMSLIB00005767055 83944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.877566 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83944 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00003137028 46244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.87756 0.0 9.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46244 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00005766805 8125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877556 0.0 8.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8125 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 8014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877556 0.0 8.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8014 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 7985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877556 0.0 8.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7985 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 8183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877556 0.0 8.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8183 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 8186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877556 0.0 8.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8186 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 8048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877556 0.0 8.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8048 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 8185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877556 0.0 8.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8185 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 8144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877556 0.0 8.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8144 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 8167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877556 0.0 8.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8167 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 7991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877556 0.0 8.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7991 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766805 8168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877556 0.0 8.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8168 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00010010612 51655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877532 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51655 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00010010612 74820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877532 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74820 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00005767055 65018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.877514 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65018 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005435576 72649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877478 2.03332 9.0 0.0009765625 480.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72649 1 taurohyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 480.279 515.292 1 32747-07-2 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15?,16-,17-,18+,19+,20+,22+,23-,24+,25?,26?/m1/s1 1 Positive BILELIB19 480.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S XSOLDPYUICCHJX-QZEPYOAJSA-N XSOLDPYUICCHJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435576 CCMSLIB00016339721 50445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.877348 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50445 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339721 CCMSLIB00016339721 80436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877348 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80436 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339721 CCMSLIB00016339721 50350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.877348 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50350 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339721 CCMSLIB00016339721 80269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877348 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80269 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339721 CCMSLIB00005767055 50690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.877346 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50690 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005772324 38498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.87732 0.0 6.0 0.0 288.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38498 1 Massbank:AU284606 Lauryl diethanolamide|N,N-bis(2-hydroxyethyl)dodecanamide ESI qTof Isolated Massbank Massbank M+H 288.253 0.0 1 120-40-1 CCCCCCCCCCCC(=O)N(CCO)CCO 1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 3 Positive MASSBANK 288.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005772324 CCMSLIB00006582056 3496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877289 0.0 16.0 0.0 472.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3496 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582056 CCMSLIB00006402264 160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877288 0.0 10.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_160 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402264 CCMSLIB00011434770 1205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877242 2.05811 8.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1205 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 1203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877242 2.05811 8.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1203 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 1204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877242 2.05811 8.0 0.0010070801 489.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1204 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00000842020 18540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877237 0.0 6.0 0.0 288.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18540 1 MassbankEU:SM876702 Lauryl diethanolamide|N,N-bis(2-hydroxyethyl)dodecanamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 288.253 0.0 1 120-40-1 CCCCCCCCCCCC(=O)N(CCO)CCO 1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 3 Positive MASSBANKEU 288.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842020 CCMSLIB00005766958 27807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.877221 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27807 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006115575 26132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877211 0.0 12.0 0.0 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26132 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115575 CCMSLIB00006581995 79790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877184 0.0 16.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79790 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00005766958 79215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877184 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79215 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005463721 4468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877167 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4468 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00011434763 30252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.877164 0.0 9.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30252 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00011434763 45731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877164 0.0 9.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45731 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00006582498 41735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877157 1.86246 15.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41735 1 Met-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582498 CCMSLIB00013640798 76813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877137 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76813 1 3-hydroxydecanoyl 2-aminopentanoic acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 270.206 287.21 1 CCCCCCCC(O)CC(=O)N[C@@H](CCC)C(=O)O """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1""" """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29NO4 ALVDMRZNDPOKHK-ABLWVSNPSA-N ALVDMRZNDPOKHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640798 CCMSLIB00013640798 77158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877137 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77158 1 3-hydroxydecanoyl 2-aminopentanoic acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 270.206 287.21 1 CCCCCCCC(O)CC(=O)N[C@@H](CCC)C(=O)O """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1""" """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29NO4 ALVDMRZNDPOKHK-ABLWVSNPSA-N ALVDMRZNDPOKHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640798 CCMSLIB00013640798 2283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.877137 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2283 1 3-hydroxydecanoyl 2-aminopentanoic acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 270.206 287.21 1 CCCCCCCC(O)CC(=O)N[C@@H](CCC)C(=O)O """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1""" """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29NO4 ALVDMRZNDPOKHK-ABLWVSNPSA-N ALVDMRZNDPOKHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640798 CCMSLIB00013640798 2628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.877137 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2628 1 3-hydroxydecanoyl 2-aminopentanoic acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 270.206 287.21 1 CCCCCCCC(O)CC(=O)N[C@@H](CCC)C(=O)O """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1""" """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29NO4 ALVDMRZNDPOKHK-ABLWVSNPSA-N ALVDMRZNDPOKHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640798 CCMSLIB00013640798 77505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877137 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77505 1 3-hydroxydecanoyl 2-aminopentanoic acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 270.206 287.21 1 CCCCCCCC(O)CC(=O)N[C@@H](CCC)C(=O)O """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1""" """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29NO4 ALVDMRZNDPOKHK-ABLWVSNPSA-N ALVDMRZNDPOKHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640798 CCMSLIB00003137402 49946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.877135 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49946 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006582177 2608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.877084 4.22844 13.0 0.0020141602 476.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2608 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00005465032 4311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877082 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4311 1 """(4R)-4-((3R,5R,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@H](O)C[C@]4([H])[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-IKAPKQLESA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465032 CCMSLIB00016212505 497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877063 2.66972 9.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_497 1 1-methylcyclopropane-1-carboxylic-acid_cinchonine [CCS=194.70655822753906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.215 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C1(C)CC1)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-3-16-15-26-13-9-17(16)14-21(26)22(28-23(27)24(2)10-11-24)19-8-12-25-20-7-5-4-6-18(19)20/h3-8,12,16-17,21-22H,1,9-11,13-15H2,2H3/t16-,17-,21-,22-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 HBRVZERRNRLMTD-FHQLIMNDSA-N HBRVZERRNRLMTD Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212505 CCMSLIB00016212505 66612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877063 2.66972 9.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66612 1 1-methylcyclopropane-1-carboxylic-acid_cinchonine [CCS=194.70655822753906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.215 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C1(C)CC1)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-3-16-15-26-13-9-17(16)14-21(26)22(28-23(27)24(2)10-11-24)19-8-12-25-20-7-5-4-6-18(19)20/h3-8,12,16-17,21-22H,1,9-11,13-15H2,2H3/t16-,17-,21-,22-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 HBRVZERRNRLMTD-FHQLIMNDSA-N HBRVZERRNRLMTD Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212505 CCMSLIB00005465565 25486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.877061 0.0 12.0 0.0 528.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25486 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 528.335 527.328 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCC(C)(C)S(=O)(O)=O)=O)C """InChI=1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 528.335 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H49NO6S UXAHTIGXQXJADE-VHDFTFQCSA-N UXAHTIGXQXJADE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465565 CCMSLIB00005465565 62161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877061 0.0 12.0 0.0 528.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62161 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 528.335 527.328 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCC(C)(C)S(=O)(O)=O)=O)C """InChI=1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 528.335 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H49NO6S UXAHTIGXQXJADE-VHDFTFQCSA-N UXAHTIGXQXJADE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465565 CCMSLIB00006581917 5217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.877034 0.0 16.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5217 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00011432532 56100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877029 1.90608 7.0 0.0010375977 544.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56100 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 56087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877029 1.90608 7.0 0.0010375977 544.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56087 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 56786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.877029 1.90608 7.0 0.0010375977 544.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56786 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 56794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.877029 1.90608 7.0 0.0010375977 544.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56794 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 56682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.877029 1.90608 7.0 0.0010375977 544.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56682 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 55943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.877029 1.90608 7.0 0.0010375977 544.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55943 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00016340151 3632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877017 0.0 9.0 0.0 279.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3632 1 Candidate Glutamine-C9:4 (delta mass:132.0571) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 279.134 279.134 0 C=CC=CC=CC=CC(=O)NC(CCC(N)=O)C(=O)O InChI=1S/C14H18N2O4/c1-2-3-4-5-6-7-8-13(18)16-11(14(19)20)9-10-12(15)17/h2-8,11H,1,9-10H2,(H2,15,17)(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 279.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H18N2O4 JXCACEGNMAMPAX-UHFFFAOYSA-N JXCACEGNMAMPAX Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340151 CCMSLIB00016340151 3628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.877017 0.0 9.0 0.0 279.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3628 1 Candidate Glutamine-C9:4 (delta mass:132.0571) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 279.134 279.134 0 C=CC=CC=CC=CC(=O)NC(CCC(N)=O)C(=O)O InChI=1S/C14H18N2O4/c1-2-3-4-5-6-7-8-13(18)16-11(14(19)20)9-10-12(15)17/h2-8,11H,1,9-10H2,(H2,15,17)(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 279.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H18N2O4 JXCACEGNMAMPAX-UHFFFAOYSA-N JXCACEGNMAMPAX Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340151 CCMSLIB00006114412 22894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876979 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22894 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010110864 62807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.876974 0.0 6.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62807 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00011432511 62707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.876948 3.90202 14.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62707 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 508.363 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432511 CCMSLIB00013576291 3021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876878 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3021 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00010010830 36216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876802 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36216 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 36095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876802 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36095 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 52806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.876802 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52806 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 52769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.876802 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52769 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00016339701 50444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.876802 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50444 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00010010830 52833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.876802 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52833 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 36457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876802 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36457 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00016339701 50349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.876802 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50349 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00010010830 36089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876802 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36089 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 36335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876802 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36335 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00016339701 80435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876802 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80435 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00016339701 80268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876802 3.58739 6.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80268 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1664) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339701 CCMSLIB00010010830 36284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876802 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36284 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00006114412 36449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.876792 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36449 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016265071 5404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.876788 2.81149 12.0 0.0010070801 358.201 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5404 1 73694-50-5 [CCS=189.71] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 358.202 357.195 1 Cc1ncc(COC(=O)C(C)c2ccc(CC(C)C)cc2)c(CO)c1O InChI=1S/C21H27NO4/c1-13(2)9-16-5-7-17(8-6-16)14(3)21(25)26-12-18-10-22-15(4)20(24)19(18)11-23/h5-8,10,13-14,23-24H,9,11-12H2,1-4H3 1 Positive GNPS-REFRAME-DRUG-CCS-LIBRARY 358.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H27NO4 CSSJMOBIYDNDEV-UHFFFAOYSA-N CSSJMOBIYDNDEV Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016265071 CCMSLIB00016265071 5498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.876788 2.81149 12.0 0.0010070801 358.201 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5498 1 73694-50-5 [CCS=189.71] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 358.202 357.195 1 Cc1ncc(COC(=O)C(C)c2ccc(CC(C)C)cc2)c(CO)c1O InChI=1S/C21H27NO4/c1-13(2)9-16-5-7-17(8-6-16)14(3)21(25)26-12-18-10-22-15(4)20(24)19(18)11-23/h5-8,10,13-14,23-24H,9,11-12H2,1-4H3 1 Positive GNPS-REFRAME-DRUG-CCS-LIBRARY 358.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H27NO4 CSSJMOBIYDNDEV-UHFFFAOYSA-N CSSJMOBIYDNDEV Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016265071 CCMSLIB00016265071 5526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.876788 2.81149 12.0 0.0010070801 358.201 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5526 1 73694-50-5 [CCS=189.71] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 358.202 357.195 1 Cc1ncc(COC(=O)C(C)c2ccc(CC(C)C)cc2)c(CO)c1O InChI=1S/C21H27NO4/c1-13(2)9-16-5-7-17(8-6-16)14(3)21(25)26-12-18-10-22-15(4)20(24)19(18)11-23/h5-8,10,13-14,23-24H,9,11-12H2,1-4H3 1 Positive GNPS-REFRAME-DRUG-CCS-LIBRARY 358.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H27NO4 CSSJMOBIYDNDEV-UHFFFAOYSA-N CSSJMOBIYDNDEV Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016265071 CCMSLIB00005464798 79172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87677 2.73333 15.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79172 1 """(R)-4-((3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C[C@@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-PLYQRAMGSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464798 CCMSLIB00005464798 79001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87677 2.73333 15.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79001 1 """(R)-4-((3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C[C@@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-PLYQRAMGSA-N DGABKXLVXPYZII Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464798 CCMSLIB00016339106 23052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.876741 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23052 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 22902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.876741 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22902 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 42706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876741 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42706 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 42616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876741 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42616 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 42590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876741 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42590 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 22861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.876741 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22861 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 42531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876741 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42531 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 22759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.876741 5.00547 7.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22759 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016341133 31743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8767 0.0 11.0 0.0 423.338 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31743 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 31639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8767 0.0 11.0 0.0 423.338 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31639 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 32199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8767 0.0 11.0 0.0 423.338 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32199 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00005435547 28435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.876687 2.68347 12.0 0.0010070801 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28435 1 hyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 83-49-8 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435547 CCMSLIB00013576229 73892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876682 1.69765 11.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73892 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00013576351 57569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876663 1.05397 10.0 0.0010375977 984.465 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57569 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 984.464 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 984.464 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576351 CCMSLIB00011432666 83862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876641 0.0 12.0 0.0 579.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83862 1 Trp-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O5/c1-20(8-13-32(40)37-30(33(41)42)16-21-19-36-29-7-5-4-6-24(21)29)26-11-12-27-25-10-9-22-17-23(38)14-15-34(22,2)28(25)18-31(39)35(26,27)3/h4-7,19-20,22-23,25-28,30-31,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22-,23-,25+,26-,27+,28+,30+,31+,34+,35-/m1/s1 1 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O5 LXYFNICVBDMTSH-SFOVIOFSSA-N LXYFNICVBDMTSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432666 CCMSLIB00006581912 50743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.87664 0.0 13.0 0.0 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50743 1 glycoursodeoxycholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 450.321 449.314 1 C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC(O)=O)=O)C)[H])C)[H])C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1""" GHCZAUBVMUEKKP-XROMFQGDSA-N 1 Positive GNPS-SCIEX-LIBRARY 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581912 CCMSLIB00005788126 3926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876588 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3926 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00013641467 27758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.876583 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27758 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 27628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.876583 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27628 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 39138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876583 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39138 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 39106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876583 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39106 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 27818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.876583 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27818 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 27753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.876583 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27753 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 39102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876583 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39102 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00006581989 79763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876559 1.98629 18.0 0.0010375977 522.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79763 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581989 CCMSLIB00006581989 79778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876559 1.98629 18.0 0.0010375977 522.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79778 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581989 CCMSLIB00003136619 58928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876541 12.8427 10.0 0.0039978027 311.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58928 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00011432510 60776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.876526 1.691 20.0 0.0009765625 577.506 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60776 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00013576291 13128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.876523 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13128 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00016212818 87745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.876492 3.31032 6.0 0.0010070801 304.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87745 1 Pantothenic acid_cadaverine [CCS=173.06417846679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 304.224 303.216 1 CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCCCN InChI=1S/C14H29N3O4/c1-14(2,10-18)12(20)13(21)17-9-6-11(19)16-8-5-3-4-7-15/h12,18,20H,3-10,15H2,1-2H3,(H,16,19)(H,17,21)/t12-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 304.224 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H29N3O4 CWHJLDMAITZGFZ-LBPRGKRZSA-N CWHJLDMAITZGFZ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212818 CCMSLIB00005736064 6570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876478 3.47226 12.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6570 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00013576126 28925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.876459 2.09288 7.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28925 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00006582238 10936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.876448 1.92736 11.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10936 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582238 CCMSLIB00006582247 10714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876442 2.26661 12.0 0.0010070801 444.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10714 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582247 CCMSLIB00005464535 58997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.876428 0.0 7.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58997 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00010114531 33215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876411 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33215 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006582001 23422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.876354 1.75526 19.0 0.0009765625 556.362 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23422 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582001 CCMSLIB00011435316 64103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876353 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64103 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 20697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876353 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20697 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 63983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876353 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63983 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 64021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876353 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64021 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 63849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876353 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63849 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 63852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876353 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63852 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 63946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876353 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63946 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 20742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876353 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20742 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 20717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876353 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20717 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00016341804 17675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876301 2.02886 18.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17675 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016340168 80179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876279 0.0 6.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80179 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 18622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.876279 0.0 6.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18622 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 18673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.876279 0.0 6.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18673 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 18432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.876279 0.0 6.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18432 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00016340168 80157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876279 0.0 6.0 0.0 284.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80157 1 Candidate Leucine-C10:1 (delta mass:152.1204) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 284.222 284.222 0 CCCCCCCC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 284.222 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H29NO3 YPPFTDJUDAEWHK-UHFFFAOYSA-N YPPFTDJUDAEWHK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340168 CCMSLIB00013576291 27397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.876268 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27397 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00003136765 7726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87621 0.0 11.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7726 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00003136765 7730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87621 0.0 11.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7730 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00006582722 31516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.876187 3.63339 11.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31516 1 Tyr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582722 CCMSLIB00006582134 17018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876155 2.16886 13.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17018 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582134 CCMSLIB00013640798 64106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876136 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64106 1 3-hydroxydecanoyl 2-aminopentanoic acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 270.206 287.21 1 CCCCCCCC(O)CC(=O)N[C@@H](CCC)C(=O)O """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1""" """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29NO4 ALVDMRZNDPOKHK-ABLWVSNPSA-N ALVDMRZNDPOKHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640798 CCMSLIB00013640798 20626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876136 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20626 1 3-hydroxydecanoyl 2-aminopentanoic acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 270.206 287.21 1 CCCCCCCC(O)CC(=O)N[C@@H](CCC)C(=O)O """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1""" """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29NO4 ALVDMRZNDPOKHK-ABLWVSNPSA-N ALVDMRZNDPOKHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640798 CCMSLIB00013640798 21070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876136 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21070 1 3-hydroxydecanoyl 2-aminopentanoic acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 270.206 287.21 1 CCCCCCCC(O)CC(=O)N[C@@H](CCC)C(=O)O """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1""" """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29NO4 ALVDMRZNDPOKHK-ABLWVSNPSA-N ALVDMRZNDPOKHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640798 CCMSLIB00013640798 63839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876136 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63839 1 3-hydroxydecanoyl 2-aminopentanoic acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 270.206 287.21 1 CCCCCCCC(O)CC(=O)N[C@@H](CCC)C(=O)O """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1""" """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29NO4 ALVDMRZNDPOKHK-ABLWVSNPSA-N ALVDMRZNDPOKHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640798 CCMSLIB00013640798 64564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876136 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64564 1 3-hydroxydecanoyl 2-aminopentanoic acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 270.206 287.21 1 CCCCCCCC(O)CC(=O)N[C@@H](CCC)C(=O)O """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1""" """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29NO4 ALVDMRZNDPOKHK-ABLWVSNPSA-N ALVDMRZNDPOKHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640798 CCMSLIB00005464864 78075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.876132 2.61621 14.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78075 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464864 CCMSLIB00006679138 69457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.876113 0.0 9.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69457 1 PANTOTHENIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037200 M+H 220.118 0.0 1 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679138 CCMSLIB00013576177 4678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.876049 0.0 9.0 0.0 199.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4678 1 Delta-Dodecalactone (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 199.169 198.162 1 CCCCCCCC1CCCC(=O)O1 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 199.169 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O2 QRPLZGZHJABGRS-UHFFFAOYSA-N QRPLZGZHJABGRS Organoheterocyclic compounds Lactones Delta valerolactones Fatty esters Lactones Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576177 CCMSLIB00006380654 32818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.876037 3.0969 11.0 0.0010070801 325.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32818 1 quinine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 325.19 324.184 1 OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3 1 Positive BMDMS-NP 325.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H24N2O2 LOUPRKONTZGTKE-UHFFFAOYSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006380654 CCMSLIB00010111622 18003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.876028 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18003 1 Bisabolol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111622 CCMSLIB00012728788 84954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.876016 0.0 9.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84954 1 """2,4,6-Tri-tert-butylphenol""" ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O PFEFOYRSMXVNEL-UHFFFAOYSA-N 1 Positive ECRFS_DB 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728788 CCMSLIB00010114531 18167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.875998 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18167 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006377914 77553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.875976 0.0 10.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77553 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377914 CCMSLIB00010114531 56922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.875969 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56922 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00003140066 26935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.875959 6.98871 10.0 0.0020141602 288.204 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26935 1 Spectral Match to Arg-Ile from NIST14 ESI qTof Isolated Data from Julia Gauglitz Data deposited by fevargas M+H 288.202 287.196 1 CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N InChI=1S/C12H25N5O3/c1-3-7(2)9(11(19)20)17-10(18)8(13)5-4-6-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t7-,8-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 288.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H25N5O3 QYLJIYOGHRGUIH-CIUDSAMLSA-N QYLJIYOGHRGUIH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140066 CCMSLIB00012875558 10989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.875944 0.0 6.0 0.0 208.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10989 1 3,4-Dimethylhippuric acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 208.097 207.09 1 Cc1c(C)cc(C(=O)NCC(=O)O)cc1 InChI=1S/C11H13NO3/c1-7-3-4-9(5-8(7)2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14) ZDHXVMSVUHHHAE-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 208.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H13NO3 ZDHXVMSVUHHHAE-UHFFFAOYSA-N ZDHXVMSVUHHHAE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012875558 CCMSLIB00005764095 28716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.875917 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28716 1 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764095 CCMSLIB00006582319 26971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.875896 0.0 15.0 0.0 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26971 1 Ile/Leu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582319 CCMSLIB00016339322 67552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.875887 0.0 6.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67552 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016339322 4760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.875887 0.0 6.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4760 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016338934 15973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.875873 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15973 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 83607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.875873 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83607 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 16194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.875873 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16194 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 83567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.875873 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83567 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 16033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.875873 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16033 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 16189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.875873 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16189 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 83695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.875873 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83695 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 83692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.875873 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83692 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00013576291 53460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.875872 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53460 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005766958 72342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.875854 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72342 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006582319 3326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.875846 2.06211 15.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3326 1 Ile/Leu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582319 CCMSLIB00006582319 3337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.875846 2.06211 15.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3337 1 Ile/Leu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582319 CCMSLIB00005767055 5124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.875832 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5124 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00005465565 21925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.875778 1.84838 13.0 0.0009765625 528.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21925 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 528.335 527.328 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCC(C)(C)S(=O)(O)=O)=O)C """InChI=1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 528.335 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H49NO6S UXAHTIGXQXJADE-VHDFTFQCSA-N UXAHTIGXQXJADE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465565 CCMSLIB00005464979 83430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.875744 2.58687 16.0 0.0010070801 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83430 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00011432535 777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.875734 1.86945 16.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_777 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432535 CCMSLIB00011432535 783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.875734 1.86945 16.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_783 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432535 CCMSLIB00006582247 83812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.875714 0.0 12.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83812 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582247 CCMSLIB00003135837 42846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.875697 9.74138 7.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42846 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00006582244 23515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.875626 4.19327 14.0 0.0020141602 480.334 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23515 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00006582472 3327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87562 2.16886 11.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3327 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582472 CCMSLIB00016225481 23288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.875586 0.0 7.0 0.0 316.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23288 1 DOPAMANTINE [CCS=180.82391357421875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 316.191 315.183 1 O=C(NCCc1cc(O)c(O)cc1)C12CC3CC(CC(C3)C1)C2 InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 316.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H25NO3 ZWKFENYDXISLGK-UHFFFAOYSA-N ZWKFENYDXISLGK Benzenoids Phenols Benzenediols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016225481 CCMSLIB00005765229 17352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87558 0.0 7.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17352 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00000567923 82828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.875578 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82828 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00011432512 62712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.875568 2.05379 13.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62712 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 490.352 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432512 CCMSLIB00011432562 17397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87556 0.0 13.0 0.0 612.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17397 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00013576660 7160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.875559 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7160 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576660 CCMSLIB00005767055 34301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.875534 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34301 1 Massbank:LU059904 2,6-Dimethoxybenzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 183.065 0.0 1 1466-76-8 COC1=CC=CC(OC)=C1C(O)=O 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 3 Positive MASSBANK 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767055 CCMSLIB00010124046 72345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.875288 0.0 7.0 0.0 209.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72345 1 L-kynurenine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 209.092 0.0 1 Nc1ccccc1C(=O)CC(N)C(=O)O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 3 Positive BERKELEY-LAB 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-UHFFFAOYSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124046 CCMSLIB00005776548 28974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.875285 0.0 10.0 0.0 321.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28974 1 Massbank:AU406406 N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide ESI qTof Isolated Massbank Massbank M+H 321.202 0.0 1 6334-25-4 C(CCC(=O)N(CCO)CCO)CC(=O)N(CCO)CCO 1S/C14H28N2O6/c17-9-5-15(6-10-18)13(21)3-1-2-4-14(22)16(7-11-19)8-12-20/h17-20H,1-12H2 3 Positive MASSBANK 321.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H28N2O6 OKRNLSUTBJUVKA-UHFFFAOYSA-N OKRNLSUTBJUVKA Lipids and lipid-like molecules Fatty Acyls Fatty amides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776548 CCMSLIB00005776548 28990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.875285 0.0 10.0 0.0 321.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28990 1 Massbank:AU406406 N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide ESI qTof Isolated Massbank Massbank M+H 321.202 0.0 1 6334-25-4 C(CCC(=O)N(CCO)CCO)CC(=O)N(CCO)CCO 1S/C14H28N2O6/c17-9-5-15(6-10-18)13(21)3-1-2-4-14(22)16(7-11-19)8-12-20/h17-20H,1-12H2 3 Positive MASSBANK 321.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H28N2O6 OKRNLSUTBJUVKA-UHFFFAOYSA-N OKRNLSUTBJUVKA Lipids and lipid-like molecules Fatty Acyls Fatty amides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776548 CCMSLIB00005776548 28981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.875285 0.0 10.0 0.0 321.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28981 1 Massbank:AU406406 N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide ESI qTof Isolated Massbank Massbank M+H 321.202 0.0 1 6334-25-4 C(CCC(=O)N(CCO)CCO)CC(=O)N(CCO)CCO 1S/C14H28N2O6/c17-9-5-15(6-10-18)13(21)3-1-2-4-14(22)16(7-11-19)8-12-20/h17-20H,1-12H2 3 Positive MASSBANK 321.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H28N2O6 OKRNLSUTBJUVKA-UHFFFAOYSA-N OKRNLSUTBJUVKA Lipids and lipid-like molecules Fatty Acyls Fatty amides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776548 CCMSLIB00005788126 69098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.875255 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69098 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00006583903 72355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.875051 0.0 17.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72355 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583903 CCMSLIB00006582032 32780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.875042 1.79733 6.0 0.0009765625 543.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32780 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 543.34 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 543.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582032 CCMSLIB00010114531 41207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.875016 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41207 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00010122199 46971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874939 0.0 7.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46971 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00006680044 82972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874934 1.88769 19.0 0.0009765625 517.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82972 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00011432535 17348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874908 1.86945 16.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17348 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432535 CCMSLIB00011432535 17334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874908 1.86945 16.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17334 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432535 CCMSLIB00010013000 69112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874855 0.0 8.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69112 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 86171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.874855 0.0 8.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86171 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 86058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.874855 0.0 8.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86058 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 68957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874855 0.0 8.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68957 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 68804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874855 0.0 8.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68804 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 85820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.874855 0.0 8.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85820 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 69199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874855 0.0 8.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69199 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 85910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.874855 0.0 8.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85910 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 86009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.874855 0.0 8.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86009 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 69357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874855 0.0 8.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69357 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00006679010 4295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.874809 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4295 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582367 4877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.874769 1.98117 16.0 0.0010070801 508.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4877 1 Asp-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO7/c1-15(4-9-24(32)29-22(26(35)36)14-25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-27(16,2)21(18)13-23(31)28(19,20)3/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 KRXFBWAVDGDSRN-NNXRQJHTSA-N KRXFBWAVDGDSRN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582367 CCMSLIB00000567955 13112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874728 0.0 10.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13112 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 Positive MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567955 CCMSLIB00005766958 53459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.874694 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53459 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00011432568 16363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874643 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16363 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432568 CCMSLIB00011432456 2731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.87464 0.0 23.0 0.0 465.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2731 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00005788126 84552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87463 0.0 15.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84552 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00011436005 35983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874625 6.1162 14.0 0.0019836426 324.324 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35983 1 amylamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 324.326 323.319 1 O=C(NCCCCC)CCCCCCCC=CCCCCCC InChI=1S/C21H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h10-11H,3-9,12-20H2,1-2H3,(H,22,23) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 324.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H41NO OXAJJJGPYNZWOW-UHFFFAOYSA-N OXAJJJGPYNZWOW Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436005 CCMSLIB00012341154 50484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.874616 0.0 6.0 0.0 330.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50484 1 N-trans-Feruloyloctopamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 330.134 329.126 1 COc1c(O)ccc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)c1 InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ VJSCHQMOTSXAKB-YCRREMRBSA-N 1 Positive MSNLIB-POSITIVE 330.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO5 VJSCHQMOTSXAKB-YCRREMRBSA-N VJSCHQMOTSXAKB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341154 CCMSLIB00013576258 42908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.874535 0.0 6.0 0.0 365.105 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42908 1 Lactose (known structural isomers: 3; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 365.105 342.116 1 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 365.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 DKXNBNKWCZZMJT-JVCRWLNRSA-N DKXNBNKWCZZMJT Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576258 CCMSLIB00013576258 42899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.874535 0.0 6.0 0.0 365.105 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42899 1 Lactose (known structural isomers: 3; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 365.105 342.116 1 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 365.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 DKXNBNKWCZZMJT-JVCRWLNRSA-N DKXNBNKWCZZMJT Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576258 CCMSLIB00013576258 42905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.874535 0.0 6.0 0.0 365.105 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42905 1 Lactose (known structural isomers: 3; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 365.105 342.116 1 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 365.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 DKXNBNKWCZZMJT-JVCRWLNRSA-N DKXNBNKWCZZMJT Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576258 CCMSLIB00016338934 1948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874527 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1948 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 58436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.874527 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58436 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 58433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.874527 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58433 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 58311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.874527 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58311 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 58353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.874527 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58353 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 2047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874527 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2047 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 2016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874527 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2016 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00003139278 71904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874501 2.69796 16.0 0.0010070801 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71904 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00010114531 23691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.874486 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23691 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005435583 8606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874448 0.0 14.0 0.0 464.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8606 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.283 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435583 CCMSLIB00013576291 69547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.874392 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69547 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582280 414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874373 0.0 16.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_414 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00016341804 85076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874371 0.0 18.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85076 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 85016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874371 0.0 18.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85016 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 85047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874371 0.0 18.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85047 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00010011512 53743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.874359 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53743 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 87020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874359 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87020 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00003139832 16792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.874342 2.68348 15.0 0.0010070801 375.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16792 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00010122665 56453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874319 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56453 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00011432510 2926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874314 3.48769 18.0 0.0020141602 577.507 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2926 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00012079085 23575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.874267 4.07438 15.0 0.0020141602 494.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23575 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00006122412 46761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874265 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46761 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 47016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874265 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_47016 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874265 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46477 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874265 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46870 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874265 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46943 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874265 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46256 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874265 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46323 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874265 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46619 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 46376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874265 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46376 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00005788126 66070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874259 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66070 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00012341029 77998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.874238 2.46645 18.0 0.0010070801 408.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77998 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029 CCMSLIB00016339580 67119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67119 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 66908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66908 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 4041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4041 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016340254 48433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 0.0 11.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48433 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016339580 66914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66914 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016340254 82753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874231 0.0 11.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82753 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016339580 67233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67233 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 3679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3679 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016340254 82389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874231 0.0 11.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82389 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 82484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874231 0.0 11.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82484 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 48489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 0.0 11.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48489 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016339580 3534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3534 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 3543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3543 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 66983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66983 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 66978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66978 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 3912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3912 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 3296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3296 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 67186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67186 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016340254 48644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 0.0 11.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48644 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016339580 3673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874231 4.05866 7.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3673 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016338940 59235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.87421 0.0 6.0 0.0 188.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59235 1 Candidate GABA-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338940 CCMSLIB00005766805 66680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.874197 0.0 7.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66680 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00006452087 74401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874193 96.74586 7.0 0.018005371 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74401 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00006582295 48720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.874183 2.05379 18.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48720 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582295 CCMSLIB00012079085 453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874177 0.0 17.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_453 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00010106165 2862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.874176 0.0 6.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2862 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00010109855 19294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.874134 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19294 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00010108683 32657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874057 11.27516 14.0 0.0040283203 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32657 1 Arachidic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+2Na 357.274 0.0 1 CCCCCCCCCCCCCCCCCCCC(=O)O """InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)""" 3 Positive BERKELEY-LAB 357.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H40O2 VKOBVWXKNCXXDE-UHFFFAOYSA-N VKOBVWXKNCXXDE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108683 CCMSLIB00012341029 12585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.874044 0.0 19.0 0.0 408.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12585 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029 CCMSLIB00012341029 2028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.874044 0.0 19.0 0.0 408.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2028 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029 CCMSLIB00010109855 82732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.873865 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82732 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00016340128 4691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.873843 3.58676 12.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4691 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 67448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.873843 3.58676 12.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67448 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 4511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.873843 3.58676 12.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4511 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 4260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.873843 3.58676 12.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4260 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 67417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.873843 3.58676 12.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67417 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 67279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.873843 3.58676 12.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67279 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 4574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.873843 3.58676 12.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4574 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00005436264 25760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.873842 1.93522 12.0 0.0010375977 536.166 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25760 1 Contaminants septum vial Thermo C4000-53 and C4000-54 serie LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 536.165 0.0 0 3 Positive GNPS-LIBRARY 536.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436264 CCMSLIB00006582286 78663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.873771 1.97334 15.0 0.0010070801 510.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78663 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00006581917 53547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.873757 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53547 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00010010623 30161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.873752 3.22117 10.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30161 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 30419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.873752 3.22117 10.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30419 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 46158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.873752 3.22117 10.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46158 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 46119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.873752 3.22117 10.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46119 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 45565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.873752 3.22117 10.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45565 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 30438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.873752 3.22117 10.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30438 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00016340749 279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.873747 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_279 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.873747 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_371 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.873747 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_333 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.873747 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_164 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 24079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.873747 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24079 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 23939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.873747 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23939 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.873747 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_446 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 24014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.873747 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24014 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00010010623 75676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.87364 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75676 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 32364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87364 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32364 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 32778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87364 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32778 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 75458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.87364 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75458 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 75662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.87364 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75662 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 32755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87364 0.0 9.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32755 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00013018976 50115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.873603 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50115 1 Capsaicin ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 306.206 305.199 1 COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ YKPUWZUDDOIDPM-SOFGYWHQSA-N 1 Positive MSNLIB-POSITIVE 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013018976 CCMSLIB00005465725 5971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87357 0.0 14.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5971 1 """(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@]1([C@]2(C)[C@H](O)C[C@@]3([H])[C@@]1([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC[C@@H]2[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-BJOVICNYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465725 CCMSLIB00005788126 55327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87355 0.0 15.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55327 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00016352073 20927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.87353 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20927 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 61205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87353 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61205 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 61185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87353 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61185 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 20913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.87353 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20913 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00013641423 68408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.873529 0.0 8.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68408 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00006582389 21987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.873506 1.98487 20.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21987 1 Ornithine-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-11-26(34)31-24(27(35)36)5-4-14-30)21-9-10-22-20-8-7-18-15-19(32)12-13-28(18,2)23(20)16-25(33)29(21,22)3/h17-25,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 JIFCZFANTRUDJZ-LSFYHZGBSA-N JIFCZFANTRUDJZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582389 CCMSLIB00006582389 21928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.873506 1.98487 20.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21928 1 Ornithine-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-11-26(34)31-24(27(35)36)5-4-14-30)21-9-10-22-20-8-7-18-15-19(32)12-13-28(18,2)23(20)16-25(33)29(21,22)3/h17-25,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 JIFCZFANTRUDJZ-LSFYHZGBSA-N JIFCZFANTRUDJZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582389 CCMSLIB00006582280 20829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.873471 1.98891 12.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20829 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 64181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.873471 1.98891 12.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64181 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00003136765 18835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.873418 0.0 11.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18835 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00003136765 18834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.873418 0.0 11.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18834 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00006581917 48499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.873397 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48499 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00005766958 30325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.873362 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30325 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006114412 35176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.873337 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35176 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010114140 20134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.873315 0.0 7.0 0.0 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20134 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00005465725 378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.873297 2.57378 14.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_378 1 """(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@]1([C@]2(C)[C@H](O)C[C@@]3([H])[C@@]1([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC[C@@H]2[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-BJOVICNYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465725 CCMSLIB00016211848 25419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.873157 4.02916 6.0 0.0009918213 246.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25419 1 1H-indole-2-carboxylic-acid_cadaverine [CCS=165.200927734375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 246.161 245.153 1 NCCCCCNC(=O)c1cc2ccccc2[nH]1 InChI=1S/C14H19N3O/c15-8-4-1-5-9-16-14(18)13-10-11-6-2-3-7-12(11)17-13/h2-3,6-7,10,17H,1,4-5,8-9,15H2,(H,16,18) 1 Positive GNPS-ION-MOBILITY-LIBRARY 246.161 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H19N3O LOKFGGVCUUWRJM-UHFFFAOYSA-N LOKFGGVCUUWRJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211848 CCMSLIB00012079085 67906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.873091 0.0 16.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67906 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00005464847 30912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.873087 1.89888 14.0 0.0009765625 514.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30912 1 """2-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 514.283 513.276 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)/C=C/C(NCCS(=O)(O)=O)=O """InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h4,7,15-22,24,28-30H,5-6,8-14H2,1-3H3,(H,27,31)(H,32,33,34)/b7-4+/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 1 Positive BILELIB19 514.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO7S QXADAGXJMAGASS-PEVINSJUSA-N QXADAGXJMAGASS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464847 CCMSLIB00010109855 74164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.873086 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74164 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00010109855 87424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.873002 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87424 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00000578853 44665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.872954 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44665 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00013641467 53122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.87295 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53122 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 36964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87295 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36964 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 37220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87295 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37220 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 37133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87295 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37133 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 53178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.87295 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53178 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 53129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.87295 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53129 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00013641467 37142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87295 4.07907 6.0 0.0009918213 243.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37142 1 3-hydroxypentanoyl tryptamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 243.149 260.152 1 CCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19)""" """InChI=1S/C15H20N2O2/c1-2-12(18)9-15(19)16-8-7-11-10-17-14-6-4-3-5-13(11)14/h3-6,10,12,17-18H,2,7-9H2,1H3,(H,16,19) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 243.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 MPBSMFLLJPDABI-UHFFFAOYSA-N MPBSMFLLJPDABI Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641467 CCMSLIB00011432514 83857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872944 1.9834 13.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83857 1 Aminovaleric_acid-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 492.368 491.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO5/c1-18(7-10-25(33)30-15-5-4-6-26(34)35)21-8-9-22-27-23(12-14-29(21,22)3)28(2)13-11-20(31)16-19(28)17-24(27)32/h18-24,27,31-32H,4-17H2,1-3H3,(H,30,33)(H,34,35)/t18-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1 1 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5 AALAHUXOORKJHH-RIVYKNMTSA-N AALAHUXOORKJHH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432514 CCMSLIB00006582034 6523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.872883 1.99686 11.0 0.0010070801 504.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6523 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.331 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 504.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582034 CCMSLIB00011432526 65964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872864 1.84835 6.0 0.0009765625 528.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65964 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00011432526 34815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.872864 1.84835 6.0 0.0009765625 528.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34815 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00005765229 84721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872823 0.0 7.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84721 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00011432509 2946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.872799 3.3937 16.0 0.0020141602 593.502 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2946 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00011432509 2935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.872799 3.3937 16.0 0.0020141602 593.502 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2935 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00011432509 2965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.872799 3.3937 16.0 0.0020141602 593.502 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2965 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00006582282 56154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872793 2.02907 15.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56154 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00006582282 56701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872793 2.02907 15.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56701 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00006582282 56832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872793 2.02907 15.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56832 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00006582282 55972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872793 2.02907 15.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55972 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00013576291 40753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872775 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40753 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 41051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872775 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41051 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 44514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.872775 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44514 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 40864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872775 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40864 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 40890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872775 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40890 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 40882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872775 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40882 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 40771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872775 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40771 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 40758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872775 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40758 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00016339638 39374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.872765 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39374 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 7449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.872765 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7449 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 7828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.872765 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7828 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 7490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.872765 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7490 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 39311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.872765 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39311 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00016339638 39939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.872765 3.8124 6.0 0.0010070801 264.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39939 1 Candidate Phenylalanine-C6:0 (delta mass:98.0726) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 264.159 264.159 0 CCCCCC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 264.159 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339638 CCMSLIB00006582134 30953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.872757 2.16886 15.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30953 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582134 CCMSLIB00010109855 1585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872744 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1585 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00006582455 40564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872689 0.0 13.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40564 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582455 CCMSLIB00006582325 28939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87266 1.87298 9.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28939 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582325 CCMSLIB00016339129 29407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.872611 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29407 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 68377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872611 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68377 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 68213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872611 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68213 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 68657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872611 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68657 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 68709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872611 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68709 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 30278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.872611 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30278 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 68740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872611 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68740 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 29109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.872611 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29109 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 30226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.872611 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30226 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 30142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.872611 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30142 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00006582424 33069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872571 1.98117 17.0 0.0010070801 508.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33069 1 Asp-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO7/c1-15(4-7-24(32)29-22(26(35)36)14-25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-28(21,3)20(17)9-11-27(18,19)2/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,27-,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 NRZUDIYVZCKVDP-BPSWRIOVSA-N NRZUDIYVZCKVDP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582424 CCMSLIB00006582424 33072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872571 1.98117 17.0 0.0010070801 508.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33072 1 Asp-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO7/c1-15(4-7-24(32)29-22(26(35)36)14-25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-28(21,3)20(17)9-11-27(18,19)2/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,27-,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 NRZUDIYVZCKVDP-BPSWRIOVSA-N NRZUDIYVZCKVDP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582424 CCMSLIB00010109855 22484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.872548 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22484 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00013576260 84724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872522 0.0 8.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84724 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00010011324 56015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872496 0.0 6.0 0.0 469.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56015 1 Gln-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 469.4 468.393 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O InChI=1S/C27H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24(27(32)33)22-23-25(28)30/h24H,2-23H2,1H3,(H2,28,30)(H,29,31)(H,32,33) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.4 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H52N2O4 WTTGDXMWWXCWFP-UHFFFAOYSA-N WTTGDXMWWXCWFP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011324 CCMSLIB00010011324 56022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872496 0.0 6.0 0.0 469.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56022 1 Gln-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 469.4 468.393 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O InChI=1S/C27H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24(27(32)33)22-23-25(28)30/h24H,2-23H2,1H3,(H2,28,30)(H,29,31)(H,32,33) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.4 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H52N2O4 WTTGDXMWWXCWFP-UHFFFAOYSA-N WTTGDXMWWXCWFP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011324 CCMSLIB00003140225 28948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.872487 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28948 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 29602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.872487 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29602 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 29544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.872487 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29544 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 28946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.872487 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28946 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 29570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.872487 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29570 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 29048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.872487 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29048 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 29392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.872487 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29392 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 29622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.872487 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29622 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 28995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.872487 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28995 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 29498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.872487 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29498 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 29543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.872487 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29543 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 29072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.872487 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29072 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 29087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.872487 2.52243 10.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29087 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00006680124 64109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872483 2.29067 18.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64109 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006680124 64162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872483 2.29067 18.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64162 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006680124 63785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872483 2.29067 18.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63785 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006680124 20596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872483 2.29067 18.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20596 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006680124 20793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872483 2.29067 18.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20793 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00016352073 73020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.872467 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73020 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 10353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872467 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10353 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 10329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872467 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10329 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 73025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.872467 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73025 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00006582001 78664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872455 1.86497 14.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78664 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582001 CCMSLIB00003138215 79213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872448 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79213 1 Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 263.237 280.24 1 544718 CCCCCCC=CC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20) 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 JBYXPOFIGCOSSB-UHFFFAOYSA-N JBYXPOFIGCOSSB Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138215 CCMSLIB00005766883 26763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.872403 0.0 6.0 0.0 198.185 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26763 1 Massbank:LU086506 N-Octyl-2-pyrrolidone|1-octylpyrrolidin-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 198.185 0.0 1 2687-94-7 CCCCCCCCN1CCCC1=O 1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 3 Positive MASSBANK 198.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H23NO WPPOGHDFAVQKLN-UHFFFAOYSA-N WPPOGHDFAVQKLN Organoheterocyclic compounds Pyrrolidines N-alkylpyrrolidines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766883 CCMSLIB00006680124 65631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.872388 0.0 14.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65631 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00010114531 24348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.872363 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24348 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00012341029 85338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872344 0.0 19.0 0.0 408.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85338 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029 CCMSLIB00012341029 16810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872344 0.0 19.0 0.0 408.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16810 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029 CCMSLIB00013576390 37702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872343 0.0 9.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37702 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576390 CCMSLIB00005464535 32745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.872321 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32745 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005464864 14504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.872314 2.61621 14.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14504 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464864 CCMSLIB00005464864 63816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.872314 2.61621 14.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63816 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464864 CCMSLIB00012846313 5274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.872307 0.0 8.0 0.0 272.068 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5274 1 AKOS015515696 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 272.068 271.061 1 Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1 InChI=1S/C12H14ClNO4/c1-7-3-4-8(5-9(7)13)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17) NBVMCQVYYXJIAQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 272.068 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14ClNO4 NBVMCQVYYXJIAQ-UHFFFAOYSA-N NBVMCQVYYXJIAQ Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012846313 CCMSLIB00011434988 45044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872305 0.0 7.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45044 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 45051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872305 0.0 7.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45051 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 45047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872305 0.0 7.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45047 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 45045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872305 0.0 7.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45045 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 45048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872305 0.0 7.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45048 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 45055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872305 0.0 7.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45055 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 45052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872305 0.0 7.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45052 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 45053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872305 0.0 7.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45053 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 45050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872305 0.0 7.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45050 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 45054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872305 0.0 7.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45054 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 45049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872305 0.0 7.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45049 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 45046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872305 0.0 7.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45046 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00016339579 62376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.872303 0.0 8.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62376 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00011434988 28538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87225 0.0 8.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28538 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 28540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87225 0.0 8.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28540 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 28539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87225 0.0 8.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28539 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 28544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87225 0.0 8.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28544 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 28542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87225 0.0 8.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28542 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 28541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87225 0.0 8.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28541 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 28537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87225 0.0 8.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28537 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 28536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87225 0.0 8.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28536 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 28546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87225 0.0 8.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28546 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 28547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87225 0.0 8.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28547 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 28545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87225 0.0 8.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28545 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 28543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87225 0.0 8.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28543 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00006582337 3498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.872239 2.06749 16.0 0.0009765625 472.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3498 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582337 CCMSLIB00005464535 62983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.872219 0.0 7.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62983 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006679010 5319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.872187 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5319 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016340445 5363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.872171 2.94209 7.0 0.0010070801 342.3 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5363 1 Candidate GABA-C16:0 (delta mass:238.2305) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 342.301 342.301 0 CCCCCCCCCCCCCCCC(=O)NCCC(=O)O InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19(22)23/h2-17H2,1H3,(H,20,21)(H,22,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 342.301 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H37NO3 PBNCOWXLJUECKQ-UHFFFAOYSA-N PBNCOWXLJUECKQ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340445 CCMSLIB00005463909 78397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.872147 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78397 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005463909 78270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.872147 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78270 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005464688 64460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.872143 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64460 1 """(4R)-4-((3R,5R,6S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 [H][C@]12[C@@H](O)C[C@]3([C@@H]([C@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](O)C2)CC[C@@H]4[C@@H](CCC(O)=O)C)[H] """InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464688 CCMSLIB00006582015 32392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.872134 3.90202 19.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32392 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00013576357 3427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871986 1.69775 7.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3427 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00016338934 295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871872 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_295 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 23974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871872 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23974 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871872 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_216 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 24025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871872 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24025 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 24157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871872 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24157 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871872 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_506 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871872 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_498 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 24151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871872 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24151 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00006582212 85489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871866 1.87298 9.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85489 1 Lys-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582212 CCMSLIB00010010830 39619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871842 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39619 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 39706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871842 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39706 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 7736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.871842 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7736 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 7689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.871842 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7689 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 39468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871842 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39468 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 39936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871842 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39936 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 39460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871842 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39460 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 7640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.871842 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7640 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 39786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871842 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39786 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00003135123 79407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871838 0.0 16.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79407 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 LC-ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 391.284 0.0 1 5130290 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-UHFFFAOYSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123 CCMSLIB00003139108 36036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.871835 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36036 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 36064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.871835 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36064 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 36059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.871835 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36059 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 36135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.871835 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36135 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 36180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.871835 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36180 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 36157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.871835 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36157 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 36173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.871835 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36173 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 36169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.871835 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36169 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 36022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.871835 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36022 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 36165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.871835 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36165 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 36021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.871835 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36021 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 36050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.871835 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36050 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 36164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.871835 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36164 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00000221259 60661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871822 5.50056 6.0 0.0010070801 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60661 1 ReSpect:PT105430 D-Sorbitol|D-Sorbit|D-Glucitol|D-1,2,3,4,5,6-Hexanehexol|D-Sorbol|Cystosol|Glucarine|Diakarmon|Esasorb|Sorbol|(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 183.087 0.0 1 50-70-4 C(C(C(C(C(CO)O)O)O)O)O 1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 3 Positive RESPECT 183.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-UHFFFAOYSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221259 CCMSLIB00003136619 33829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871819 16.07788 10.0 0.005004883 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33829 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00003136619 45209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.871819 16.07788 10.0 0.005004883 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45209 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00006582722 426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871783 1.87175 14.0 0.0010375977 554.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_426 1 Tyr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582722 CCMSLIB00010113360 26337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871734 0.0 15.0 0.0 385.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26337 1 dehydrocholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 385.237 0.0 1 CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C """InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 385.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H34O5 OHXPGWPVLFPUSM-UHFFFAOYSA-N OHXPGWPVLFPUSM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113360 CCMSLIB00016339598 25185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871718 0.0 7.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25185 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 24792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871718 0.0 7.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24792 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 25017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871718 0.0 7.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25017 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 55056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.871718 0.0 7.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55056 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 54931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.871718 0.0 7.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54931 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 55152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.871718 0.0 7.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55152 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00006581996 20827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871683 1.80733 14.0 0.0009765625 540.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20827 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006581996 20838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871683 1.80733 14.0 0.0009765625 540.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20838 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006581996 64190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871683 1.80733 14.0 0.0009765625 540.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64190 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006581996 64179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871683 1.80733 14.0 0.0009765625 540.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64179 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006582446 80974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871678 1.98487 18.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80974 1 Ornithine-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@@H](CCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-9-26(34)31-24(27(35)36)5-4-14-30)20-7-8-21-19-16-25(33)23-15-18(32)10-12-29(23,3)22(19)11-13-28(20,21)2/h17-25,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 CTAHXWGVRNBACS-BYCFKNDHSA-N CTAHXWGVRNBACS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582446 CCMSLIB00006582446 80917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871678 1.98487 18.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80917 1 Ornithine-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@@H](CCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-9-26(34)31-24(27(35)36)5-4-14-30)20-7-8-21-19-16-25(33)23-15-18(32)10-12-29(23,3)22(19)11-13-28(20,21)2/h17-25,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 CTAHXWGVRNBACS-BYCFKNDHSA-N CTAHXWGVRNBACS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582446 CCMSLIB00016211561 46937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871672 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46937 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 30875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871672 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30875 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 46944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871672 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46944 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 46953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871672 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46953 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 30863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871672 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30863 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00016211561 30869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871672 0.0 6.0 0.0 439.438 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30869 1 N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [CCS=229.7960968017578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 439.438 438.43 1 CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 439.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H54N4O OVXYPVXRUQHPMP-BQYQJAHWSA-N OVXYPVXRUQHPMP Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211561 CCMSLIB00010010612 79284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871666 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79284 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00010010612 51070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871666 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51070 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00016212502 78789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871656 2.66972 11.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78789 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00016212502 31984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.871656 2.66972 11.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31984 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00005464811 42865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871647 0.0 13.0 0.0 369.242 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42865 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 369.242 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 369.242 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464811 CCMSLIB00016338943 18451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871638 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18451 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 80054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871638 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80054 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 18008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871638 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18008 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 79911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871638 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79911 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 18984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871638 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18984 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 80350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871638 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80350 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 18178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871638 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18178 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 80916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871638 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80916 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00006114412 33314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.87163 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33314 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582805 31521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871622 1.98103 18.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31521 1 Val-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-JIIMXUFYSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582805 CCMSLIB00016352073 77994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.87159 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77994 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 77978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.87159 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77978 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 19506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87159 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19506 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 19533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87159 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19533 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00013576126 4973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871589 2.09288 7.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4973 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00003139832 38891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871556 0.0 14.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38891 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00006582056 12151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871532 0.0 15.0 0.0 472.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12151 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582056 CCMSLIB00006680924 62217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.871496 0.0 8.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62217 1 MANNITOL ESI qTof isolated MoNA MoNA:MoNA031901 M+H 183.086 0.0 1 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O """InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1""" 3 positive MONA 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680924 CCMSLIB00006680924 61018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871496 0.0 8.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61018 1 MANNITOL ESI qTof isolated MoNA MoNA:MoNA031901 M+H 183.086 0.0 1 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O """InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1""" 3 positive MONA 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680924 CCMSLIB00016212588 38631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871459 4.29148 8.0 0.0009918213 231.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38631 1 4-cyanobenzoic-acid_piperidin-4-ol [CCS=158.7259979248047] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 231.114 230.106 1 N#Cc1ccc(C(=O)OC2CCNCC2)cc1 InChI=1S/C13H14N2O2/c14-9-10-1-3-11(4-2-10)13(16)17-12-5-7-15-8-6-12/h1-4,12,15H,5-8H2 1 Positive GNPS-ION-MOBILITY-LIBRARY 231.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold H3N VKUSJMABNAJSNF-UHFFFAOYSA-N VKUSJMABNAJSNF Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212588 CCMSLIB00016212588 38634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871459 4.29148 8.0 0.0009918213 231.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38634 1 4-cyanobenzoic-acid_piperidin-4-ol [CCS=158.7259979248047] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 231.114 230.106 1 N#Cc1ccc(C(=O)OC2CCNCC2)cc1 InChI=1S/C13H14N2O2/c14-9-10-1-3-11(4-2-10)13(16)17-12-5-7-15-8-6-12/h1-4,12,15H,5-8H2 1 Positive GNPS-ION-MOBILITY-LIBRARY 231.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold H3N VKUSJMABNAJSNF-UHFFFAOYSA-N VKUSJMABNAJSNF Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212588 CCMSLIB00016212588 23175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871459 4.29148 8.0 0.0009918213 231.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23175 1 4-cyanobenzoic-acid_piperidin-4-ol [CCS=158.7259979248047] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 231.114 230.106 1 N#Cc1ccc(C(=O)OC2CCNCC2)cc1 InChI=1S/C13H14N2O2/c14-9-10-1-3-11(4-2-10)13(16)17-12-5-7-15-8-6-12/h1-4,12,15H,5-8H2 1 Positive GNPS-ION-MOBILITY-LIBRARY 231.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold H3N VKUSJMABNAJSNF-UHFFFAOYSA-N VKUSJMABNAJSNF Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212588 CCMSLIB00016212588 23180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871459 4.29148 8.0 0.0009918213 231.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23180 1 4-cyanobenzoic-acid_piperidin-4-ol [CCS=158.7259979248047] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 231.114 230.106 1 N#Cc1ccc(C(=O)OC2CCNCC2)cc1 InChI=1S/C13H14N2O2/c14-9-10-1-3-11(4-2-10)13(16)17-12-5-7-15-8-6-12/h1-4,12,15H,5-8H2 1 Positive GNPS-ION-MOBILITY-LIBRARY 231.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold H3N VKUSJMABNAJSNF-UHFFFAOYSA-N VKUSJMABNAJSNF Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212588 CCMSLIB00006680044 40089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871457 0.0 17.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40089 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00006680044 24565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.871457 0.0 17.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24565 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00013640804 50354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50354 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 80295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80295 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 50289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50289 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 50372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50372 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 80150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80150 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 80264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80264 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 80166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80166 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 80072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80072 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 80273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80273 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 80180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80180 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 50221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50221 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 50280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50280 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 50345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50345 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 50379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50379 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 80242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80242 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 50271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50271 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 50328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50328 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 80310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871449 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80310 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00006118684 57235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871399 0.0 8.0 0.0 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57235 1 (-)-Cinchonidine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 295.181 0.0 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cccc4)O InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 295.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-KODHJQJWSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118684 CCMSLIB00005463880 3311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871397 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3311 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00010113456 28277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871381 3.71334 9.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28277 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00005463909 55729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871364 0.0 13.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55729 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00003139713 51935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871348 0.0 6.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51935 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139713 CCMSLIB00003139713 51937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871348 0.0 6.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51937 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139713 CCMSLIB00003139713 51926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871348 0.0 6.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51926 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139713 CCMSLIB00011432534 17336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871296 1.81044 16.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17336 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 17350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871296 1.81044 16.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17350 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00010114531 14493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871253 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14493 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006581917 5218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871232 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5218 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00013576291 13055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871197 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13055 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582497 28936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.87116 1.87298 9.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28936 1 Lys-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582497 CCMSLIB00011435145 69253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871155 0.0 11.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69253 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 85875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871155 0.0 11.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85875 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 68887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871155 0.0 11.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68887 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 86273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871155 0.0 11.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86273 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 86093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871155 0.0 11.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86093 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 69520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871155 0.0 11.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69520 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00000567923 16793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.871123 0.0 10.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16793 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00012341029 35734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871118 0.0 19.0 0.0 408.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35734 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029 CCMSLIB00016338934 67583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871095 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67583 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 4823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871095 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4823 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 67446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871095 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67446 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 67393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871095 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67393 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 4469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871095 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4469 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 67577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871095 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67577 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 4565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871095 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4565 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 4815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871095 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4815 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016352073 1991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871034 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1991 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 58200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871034 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58200 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 58192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.871034 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58192 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 1790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.871034 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1790 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00010114531 56332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.871 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56332 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005465541 79877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.870992 0.0 12.0 0.0 464.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79877 1 """2-((4R)-4-((3R,5R,6S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 464.283 499.297 1 [H][C@@]12C[C@H](O)[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1""" 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465541 CCMSLIB00006680124 16143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.870985 2.36226 15.0 0.0010070801 426.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16143 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00011434763 23663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.870925 0.0 9.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23663 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00011434763 785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.870925 0.0 9.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_785 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00006680044 82971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870925 1.88769 17.0 0.0009765625 517.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82971 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00006582261 42001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.870918 1.78742 8.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42001 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 41778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.870918 1.78742 8.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41778 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 41714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.870918 1.78742 8.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41714 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 41930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.870918 1.78742 8.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41930 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 41728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.870918 1.78742 8.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41728 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00006582261 41855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.870918 1.78742 8.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41855 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582261 CCMSLIB00010114531 35742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.870833 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35742 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006581911 43899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870806 0.0 12.0 0.0 409.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43899 1 alpha-muricholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 409.295 408.288 1 C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1""" DKPMWHFRUGMUKF-GDYCBZMLSA-N 1 Positive GNPS-SCIEX-LIBRARY 409.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-GDYCBZMLSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581911 CCMSLIB00005465566 21930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870776 1.97341 10.0 0.0010070801 510.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21930 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 510.324 527.328 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCC(C)(C)S(=O)(O)=O)=O)C """InChI=1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 510.324 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H49NO6S UXAHTIGXQXJADE-VHDFTFQCSA-N UXAHTIGXQXJADE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465566 CCMSLIB00013641314 41008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.870746 4.93333 7.0 0.0010070801 204.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41008 1 3-hydroxypentanoyl phenethylamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 204.138 221.142 1 CCC(O)CC(=O)NCCc1ccccc1 """InChI=1S/C13H19NO2/c1-2-12(15)10-13(16)14-9-8-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,14,16)""" """InChI=1S/C13H19NO2/c1-2-12(15)10-13(16)14-9-8-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,14,16) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO2 ZCIAIVVZRAENJR-UHFFFAOYSA-N ZCIAIVVZRAENJR Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641314 CCMSLIB00013641314 40967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.870746 4.93333 7.0 0.0010070801 204.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40967 1 3-hydroxypentanoyl phenethylamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 204.138 221.142 1 CCC(O)CC(=O)NCCc1ccccc1 """InChI=1S/C13H19NO2/c1-2-12(15)10-13(16)14-9-8-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,14,16)""" """InChI=1S/C13H19NO2/c1-2-12(15)10-13(16)14-9-8-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,14,16) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO2 ZCIAIVVZRAENJR-UHFFFAOYSA-N ZCIAIVVZRAENJR Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641314 CCMSLIB00013641314 40992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.870746 4.93333 7.0 0.0010070801 204.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40992 1 3-hydroxypentanoyl phenethylamine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 204.138 221.142 1 CCC(O)CC(=O)NCCc1ccccc1 """InChI=1S/C13H19NO2/c1-2-12(15)10-13(16)14-9-8-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,14,16)""" """InChI=1S/C13H19NO2/c1-2-12(15)10-13(16)14-9-8-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,14,16) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO2 ZCIAIVVZRAENJR-UHFFFAOYSA-N ZCIAIVVZRAENJR Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641314 CCMSLIB00012079086 21986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870713 2.02508 19.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21986 1 tyraminodeoxycholic acid (tyramine-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079086 CCMSLIB00006114412 55322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870695 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55322 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016212113 65906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870656 2.32922 7.0 0.0009765625 419.265 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65906 1 2-methyl-3-furoic-acid_2-methyl-3-furoic-acid_spermine [CCS=194.8644561767578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 419.266 418.258 1 Cc1occc1C(=O)NCCCNCCCCNCCCNC(=O)c1ccoc1C InChI=1S/C22H34N4O4/c1-17-19(7-15-29-17)21(27)25-13-5-11-23-9-3-4-10-24-12-6-14-26-22(28)20-8-16-30-18(20)2/h7-8,15-16,23-24H,3-6,9-14H2,1-2H3,(H,25,27)(H,26,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 419.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H34N4O4 MISMIFRIUPCLSG-UHFFFAOYSA-N MISMIFRIUPCLSG Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212113 CCMSLIB00016212113 65886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870656 2.32922 7.0 0.0009765625 419.265 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65886 1 2-methyl-3-furoic-acid_2-methyl-3-furoic-acid_spermine [CCS=194.8644561767578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 419.266 418.258 1 Cc1occc1C(=O)NCCCNCCCCNCCCNC(=O)c1ccoc1C InChI=1S/C22H34N4O4/c1-17-19(7-15-29-17)21(27)25-13-5-11-23-9-3-4-10-24-12-6-14-26-22(28)20-8-16-30-18(20)2/h7-8,15-16,23-24H,3-6,9-14H2,1-2H3,(H,25,27)(H,26,28) 1 Positive GNPS-ION-MOBILITY-LIBRARY 419.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H34N4O4 MISMIFRIUPCLSG-UHFFFAOYSA-N MISMIFRIUPCLSG Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212113 CCMSLIB00000221259 56654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.870654 0.0 6.0 0.0 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56654 1 ReSpect:PT105430 D-Sorbitol|D-Sorbit|D-Glucitol|D-1,2,3,4,5,6-Hexanehexol|D-Sorbol|Cystosol|Glucarine|Diakarmon|Esasorb|Sorbol|(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 183.087 0.0 1 50-70-4 C(C(C(C(C(CO)O)O)O)O)O 1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 3 Positive RESPECT 183.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-UHFFFAOYSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221259 CCMSLIB00013641479 52025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870633 3.45916 8.0 0.0010070801 291.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52025 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 26537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870633 3.45916 8.0 0.0010070801 291.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26537 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 47652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.870633 3.45916 8.0 0.0010070801 291.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47652 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 51982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870633 3.45916 8.0 0.0010070801 291.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51982 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 26453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870633 3.45916 8.0 0.0010070801 291.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26453 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013641479 47253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.870633 3.45916 8.0 0.0010070801 291.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_47253 1 3-hydroxybutyroyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 291.134 290.127 1 CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1""" """InChI=1S/C15H18N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9?,13-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 CRHIICLTMFKLQN-NCWAPJAISA-N CRHIICLTMFKLQN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641479 CCMSLIB00013576291 6004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.87063 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6004 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00016340361 76061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870605 0.0 7.0 0.0 327.336 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76061 1 Candidate Putrescine-C16:0 (delta mass:238.2291) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 327.336 327.336 0 CCCCCCCCCCCCCCCC(=O)NCCCCN InChI=1S/C20H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-19-16-15-18-21/h2-19,21H2,1H3,(H,22,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 327.336 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H42N2O VWGZHNDNCJLJRW-UHFFFAOYSA-N VWGZHNDNCJLJRW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340361 CCMSLIB00012345748 56343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870599 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56343 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 56352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870599 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56352 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 56393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870599 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56393 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 56350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870599 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56350 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 56400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870599 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56400 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 56340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870599 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56340 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00000221715 87058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870588 5.66367 6.0 0.0009918213 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87058 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221715 CCMSLIB00005463909 11259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870572 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11259 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005463909 26186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870409 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26186 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005463909 26323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870409 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26323 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00003138970 54162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870406 2.644 11.0 0.0009765625 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54162 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00006582278 32408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.870404 3.74134 14.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32408 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582278 CCMSLIB00005465565 34956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.870337 0.0 12.0 0.0 528.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34956 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 528.335 527.328 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCC(C)(C)S(=O)(O)=O)=O)C """InChI=1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 528.335 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H49NO6S UXAHTIGXQXJADE-VHDFTFQCSA-N UXAHTIGXQXJADE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465565 CCMSLIB00006582718 79697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.870304 1.79713 11.0 0.0010375977 577.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79697 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582718 6626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.870304 1.79713 11.0 0.0010375977 577.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6626 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00003139932 5988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870287 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5988 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 68905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870287 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68905 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00012079086 1016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.870244 3.93104 20.0 0.0020141602 512.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_1016 1 tyraminodeoxycholic acid (tyramine-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079086 CCMSLIB00006680124 78630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870189 2.29067 16.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78630 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00003139133 58036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.870179 0.0 12.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58036 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 1301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870179 0.0 12.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1301 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870179 0.0 12.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_899 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139133 58175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.870179 0.0 12.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58175 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00011432510 41800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.870159 1.691 18.0 0.0009765625 577.506 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41800 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00006581978 78665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870157 1.86603 18.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78665 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581978 CCMSLIB00006583800 38017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.870154 0.0 17.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38017 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583800 CCMSLIB00012079085 78670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870119 2.03719 16.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78670 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00005465665 16467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870097 0.0 17.0 0.0 464.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16467 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 464.283 499.297 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465665 CCMSLIB00006581999 32377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.870084 3.7318 16.0 0.001953125 523.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32377 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581999 CCMSLIB00006581999 32452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.870084 3.7318 16.0 0.001953125 523.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32452 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581999 CCMSLIB00013576126 50008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870055 0.0 7.0 0.0 481.194 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50008 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00006582292 29216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29216 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29198 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29231 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29176 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29237 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29251 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29161 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 55224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55224 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29033 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29079 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29116 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 55280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55280 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29061 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29240 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29219 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 55290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55290 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29245 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29001 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29085 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29242 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29266 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29146 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29005 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 28993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28993 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 28979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28979 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 28971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28971 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29113 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29062 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29254 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 29144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29144 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 28932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28932 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 55234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55234 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 28945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28945 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 28970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.870048 1.81285 15.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28970 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00013576591 41273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.87004 3.10897 15.0 0.001953125 628.225 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41273 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00000221537 87666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.870025 0.0 8.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87666 1 ReSpect:PT110060 D-Pantothenic acid hemicalcium salt|Vitamin B5|D-Pantothenic Acid|(R)-Pantothenate|(R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 220.118 0.0 1 79-83-4 CC(C)(CO)C(C(=O)NCCC(=O)O)O 1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1/f/h10,12H 3 Positive RESPECT 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221537 CCMSLIB00005736064 77804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.87002 0.0 10.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77804 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00010110864 13435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870017 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13435 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00006122424 1753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870006 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1753 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 1708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870006 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1708 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 1808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.870006 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1808 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00005463909 74660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.869898 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74660 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00013641058 50795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.86987 0.0 8.0 0.0 408.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50795 1 3-hydroxyhexadecanoyl dopamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 408.31 407.304 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)c(O)c1 """InChI=1S/C24H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(26)19-24(29)25-17-16-20-14-15-22(27)23(28)18-20/h14-15,18,21,26-28H,2-13,16-17,19H2,1H3,(H,25,29)""" """InChI=1S/C24H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(26)19-24(29)25-17-16-20-14-15-22(27)23(28)18-20/h14-15,18,21,26-28H,2-13,16-17,19H2,1H3,(H,25,29) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 408.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO4 PJYKHQPHUJXDQJ-UHFFFAOYSA-N PJYKHQPHUJXDQJ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641058 CCMSLIB00013641058 50831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.86987 0.0 8.0 0.0 408.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50831 1 3-hydroxyhexadecanoyl dopamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 408.31 407.304 1 CCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)c(O)c1 """InChI=1S/C24H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(26)19-24(29)25-17-16-20-14-15-22(27)23(28)18-20/h14-15,18,21,26-28H,2-13,16-17,19H2,1H3,(H,25,29)""" """InChI=1S/C24H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(26)19-24(29)25-17-16-20-14-15-22(27)23(28)18-20/h14-15,18,21,26-28H,2-13,16-17,19H2,1H3,(H,25,29) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 408.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H41NO4 PJYKHQPHUJXDQJ-UHFFFAOYSA-N PJYKHQPHUJXDQJ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641058 CCMSLIB00010109855 23730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.86982 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23730 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00006582214 87375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.869752 3.72492 12.0 0.001953125 524.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87375 1 Met-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582214 CCMSLIB00003138970 78681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.869733 2.644 11.0 0.0009765625 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78681 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00006582252 32398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.869718 3.72505 14.0 0.001953125 524.324 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32398 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582252 CCMSLIB00016340981 69218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.869651 2.52841 10.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69218 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 86070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.869651 2.52841 10.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86070 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00013641423 55610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.869567 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55610 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00005465621 16142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.869514 0.0 14.0 0.0 409.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16142 1 """(4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 409.295 408.288 1 [H][C@@]12[C@@H](O)[C@@H](O)[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 409.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-CRKPLTDNSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465621 CCMSLIB00003137402 8627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.869513 0.0 10.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8627 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005464535 68958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.86942 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68958 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00010113456 21857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.869398 3.71334 10.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21857 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010124687 26333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.869382 2.42174 15.0 0.0009765625 403.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26333 1 dehydrocholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 403.248 0.0 1 CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C """InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 403.248 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H34O5 OHXPGWPVLFPUSM-UHFFFAOYSA-N OHXPGWPVLFPUSM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124687 CCMSLIB00010109855 13276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.869378 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13276 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00010010623 36453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.869326 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36453 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 52675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.869326 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52675 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 36431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.869326 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36431 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 52892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.869326 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52892 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 36065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.869326 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36065 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 52907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.869326 3.22117 9.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52907 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00016339579 58628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.869315 0.0 8.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58628 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 58682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.869315 0.0 8.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58682 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 58699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.869315 0.0 8.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58699 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00010109855 71679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.869296 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71679 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00006582280 19295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.869274 1.98891 12.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19295 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 19298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.869274 1.98891 12.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19298 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582280 19301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.869274 1.98891 12.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19301 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00006582295 48719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.869264 2.05379 17.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48719 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582295 CCMSLIB00006582337 56218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.869161 0.0 13.0 0.0 472.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56218 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582337 CCMSLIB00006582337 56132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.869161 0.0 13.0 0.0 472.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56132 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582337 CCMSLIB00006114412 83827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.869138 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83827 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013018976 44207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.869107 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44207 1 Capsaicin ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 306.206 305.199 1 COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ YKPUWZUDDOIDPM-SOFGYWHQSA-N 1 Positive MSNLIB-POSITIVE 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013018976 CCMSLIB00010113456 61006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.869099 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61006 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00006582289 43676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43676 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 43900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43900 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 44017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_44017 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 42384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42384 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 43239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43239 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 43180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43180 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 43258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43258 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 43650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43650 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 42980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42980 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 43175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43175 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 43314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43314 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 43265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43265 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 42040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42040 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 43244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43244 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 42991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42991 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00006582289 42359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.86909 3.2805 11.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42359 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00010109855 62013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.869085 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62013 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00010112819 25011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.869068 0.0 15.0 0.0 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25011 1 Deoxycholic acid methyl ester CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 389.305 0.0 1 COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 3 Positive BERKELEY-LAB 389.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O4 ZHUOOEGSSFNTNP-UHFFFAOYSA-N ZHUOOEGSSFNTNP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112819 CCMSLIB00011435316 87758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.869033 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87758 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 66586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.869033 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66586 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 66669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.869033 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66669 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 66615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.869033 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66615 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 66509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.869033 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66509 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 66565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.869033 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66565 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 87728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.869033 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87728 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 66507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.869033 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66507 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 87742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.869033 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87742 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00003140107 54722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.869022 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54722 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 54718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.869022 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54718 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003135837 6366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.869018 9.74138 6.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6366 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00000221259 41283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.868991 5.50056 6.0 0.0010070801 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41283 1 ReSpect:PT105430 D-Sorbitol|D-Sorbit|D-Glucitol|D-1,2,3,4,5,6-Hexanehexol|D-Sorbol|Cystosol|Glucarine|Diakarmon|Esasorb|Sorbol|(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 183.087 0.0 1 50-70-4 C(C(C(C(C(CO)O)O)O)O)O 1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 3 Positive RESPECT 183.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-UHFFFAOYSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221259 CCMSLIB00010010612 75522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.868936 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75522 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00010010612 32478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868936 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32478 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00006114412 35011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.868911 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35011 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00012345748 65961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.868876 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65961 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 65989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.868876 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65989 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 65958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.868876 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65958 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 65970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.868876 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65970 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 65987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.868876 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65987 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 65966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.868876 2.42547 6.0 0.0010070801 415.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65966 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00013641169 42982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.868841 0.0 6.0 0.0 394.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42982 1 3-hydroxyoctadecanoyl histamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 394.343 393.336 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]cn1 """InChI=1S/C23H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27)18-23(28)25-17-16-21-19-24-20-26-21/h19-20,22,27H,2-18H2,1H3,(H,24,26)(H,25,28)""" """InChI=1S/C23H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27)18-23(28)25-17-16-21-19-24-20-26-21/h19-20,22,27H,2-18H2,1H3,(H,24,26)(H,25,28) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 394.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H43N3O2 HODNGXDXJQAHJY-UHFFFAOYSA-N HODNGXDXJQAHJY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641169 CCMSLIB00005736064 35066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.86883 0.0 10.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35066 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00005766805 5636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.868757 3.33134 6.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5636 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005464535 5959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.868727 2.72146 7.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5959 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00010109926 20041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.868721 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20041 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005731255 7214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.86872 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7214 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731255 CCMSLIB00006581995 29162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868709 1.81723 13.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29162 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00012079088 79858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868709 1.96378 20.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79858 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00006581995 28976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868709 1.81723 13.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28976 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 29122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868709 1.81723 13.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29122 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 29042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868709 1.81723 13.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29042 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 28965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868709 1.81723 13.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28965 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00010109926 66395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868641 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66395 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006582542 67833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.868629 1.78742 8.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67833 1 His-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-24(35)33-23(28(38)39)12-17-14-31-15-32-17)19-5-6-20-25-21(9-11-29(19,20)2)30(3)10-8-18(34)13-22(30)26(36)27(25)37/h14-16,18-23,25-27,34,36-37H,4-13H2,1-3H3,(H,31,32)(H,33,35)(H,38,39)/t16-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 AUVLSPFJDNTZKO-GJPUTUCKSA-N AUVLSPFJDNTZKO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582542 CCMSLIB00005464711 57192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868621 0.0 14.0 0.0 343.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57192 1 """(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 343.263 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C[C@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-21(26)27)16-4-5-17-15-12-20(25)19-11-14(24)6-8-23(19,3)18(15)7-9-22(16,17)2/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15+,16-,17+,18+,19+,20+,22-,23-/m1/s1""" 1 Positive BILELIB19 343.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 ZBAVIUQLFUYWMT-NNUWNQTCSA-N ZBAVIUQLFUYWMT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464711 CCMSLIB00005463721 38055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.868603 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38055 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00016357896 26821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868558 2.12304 14.0 0.0010070801 474.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26821 1 Proline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 474.357 473.35 1 Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1629 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47NO4/c1-18(6-11-26(31)32)22-9-10-23-21-8-7-19-17-20(30-16-4-5-25(30)27(33)34)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25H,4-17H2,1-3H3,(H,31,32)(H,33,34)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 474.357 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO4 LGIYTHZRYQJCFL-XWNNLWTGSA-N LGIYTHZRYQJCFL Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357896 CCMSLIB00000567955 72821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868541 3.47226 10.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72821 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 Positive MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567955 CCMSLIB00005435582 64114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.868529 2.0881 15.0 0.0010070801 482.293 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64114 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.294 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 482.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435582 CCMSLIB00006356458 5223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.868521 32.69883 6.0 0.005004883 153.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5223 1 Vanillin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 153.06 152.047 1 O=CC1=CC=C(O)C(OC)=C1 InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 1 Positive BMDMS-NP 153.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H8O3 MWOOGOJBHIARFG-UHFFFAOYSA-N MWOOGOJBHIARFG Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356458 CCMSLIB00006356458 5225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.868521 32.69883 6.0 0.005004883 153.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5225 1 Vanillin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 153.06 152.047 1 O=CC1=CC=C(O)C(OC)=C1 InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 1 Positive BMDMS-NP 153.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H8O3 MWOOGOJBHIARFG-UHFFFAOYSA-N MWOOGOJBHIARFG Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356458 CCMSLIB00013576718 24987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.868497 0.0 7.0 0.0 611.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24987 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00010011395 55055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.86844 0.0 11.0 0.0 371.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55055 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00010011395 25016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.86844 0.0 11.0 0.0 371.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25016 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00013641408 20962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.86843 6.53939 7.0 0.0029907227 457.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20962 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00013641408 64392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.86843 6.53939 7.0 0.0029907227 457.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64392 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00006582344 2609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.868388 4.22844 13.0 0.0020141602 476.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2609 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582344 CCMSLIB00012079085 79833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868318 2.03719 13.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79833 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00011434988 51891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868309 0.0 7.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51891 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 51890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868309 0.0 7.0 0.0 573.416 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51890 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00010122665 73121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.868272 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73121 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00011432744 21936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.868259 1.79721 6.0 0.0009765625 543.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21936 1 Lys-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 543.377 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 543.377 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432744 CCMSLIB00016212561 7903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.86821 2.35718 11.0 0.0010070801 427.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7903 1 3-phenylpropionic-acid_cinchonine [CCS=199.15603637695312] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 427.239 426.231 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCc1ccccc1)c1ccnc2ccccc12 InChI=1S/C28H30N2O2/c1-2-21-19-30-17-15-22(21)18-26(30)28(24-14-16-29-25-11-7-6-10-23(24)25)32-27(31)13-12-20-8-4-3-5-9-20/h2-11,14,16,21-22,26,28H,1,12-13,15,17-19H2/t21-,22-,26-,28-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 427.239 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H30N2O2 ZRGHDRJFKKHNKE-FHDYXXQDSA-N ZRGHDRJFKKHNKE Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212561 CCMSLIB00016212561 61908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.86821 2.35718 11.0 0.0010070801 427.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61908 1 3-phenylpropionic-acid_cinchonine [CCS=199.15603637695312] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 427.239 426.231 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCc1ccccc1)c1ccnc2ccccc12 InChI=1S/C28H30N2O2/c1-2-21-19-30-17-15-22(21)18-26(30)28(24-14-16-29-25-11-7-6-10-23(24)25)32-27(31)13-12-20-8-4-3-5-9-20/h2-11,14,16,21-22,26,28H,1,12-13,15,17-19H2/t21-,22-,26-,28-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 427.239 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H30N2O2 ZRGHDRJFKKHNKE-FHDYXXQDSA-N ZRGHDRJFKKHNKE Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212561 CCMSLIB00003135837 82510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.868196 9.74138 7.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82510 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00011432509 32440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.868175 1.64543 22.0 0.0009765625 593.501 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32440 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00012079088 23591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.868171 3.81204 19.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23591 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079087 43404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868113 0.0 16.0 0.0 512.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43404 1 tyraminochenodeoxycholic acid (tyramine-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079087 CCMSLIB00012079087 43397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868113 0.0 16.0 0.0 512.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43397 1 tyraminochenodeoxycholic acid (tyramine-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079087 CCMSLIB00012079087 43386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868113 0.0 16.0 0.0 512.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43386 1 tyraminochenodeoxycholic acid (tyramine-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079087 CCMSLIB00005465147 4972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.868107 0.0 13.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4972 1 """(4R)-4-((3S,5S,7S,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-SHFFZNEJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465147 CCMSLIB00005435589 79204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868099 2.15973 10.0 0.0010070801 466.298 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79204 1 taurolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 466.299 483.302 1 516-90-5 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17?,18-,19-,20+,21-,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 466.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S QBYUNVOYXHFVKC-GBURMNQMSA-N QBYUNVOYXHFVKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435589 CCMSLIB00005766958 49185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868099 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49185 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00011434827 68215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68215 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 67993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67993 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 69310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69310 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 85634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85634 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 68203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68203 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 68516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68516 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 69175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69175 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 86022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86022 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 68000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68000 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 69407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69407 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 67979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67979 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 68339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68339 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 68378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68378 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 69402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69402 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 68084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68084 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 68090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68090 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 85516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85516 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 86043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86043 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 68158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68158 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 67961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67961 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 85958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85958 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 69130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69130 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 68118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68118 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 68183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68183 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 69028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69028 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 86200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86200 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 86139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86139 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 86198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.868092 4.35645 9.0 0.0010070801 231.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86198 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00013641408 37278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.868054 4.40408 9.0 0.0020141602 457.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37278 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00013641408 37288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.868054 4.40408 9.0 0.0020141602 457.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37288 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00003139932 64119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.868046 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64119 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00003139932 20797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.868046 0.0 6.0 0.0 156.077 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20797 1 Spectral Match to L-Histidine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 156.077 0.0 1 71001 3 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139932 CCMSLIB00010114140 5745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.868024 3.71385 9.0 0.0010070801 271.168 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5745 1 Estrone-d4 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114140 CCMSLIB00013576590 54553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.868001 1.63871 8.0 0.0010375977 633.179 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54553 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576590 CCMSLIB00006581934 4993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.867986 3.47078 8.0 0.0010070801 290.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4993 1 O-3-methylglutarylcarnitine LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 290.16 289.152 1 CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)""" HFCPFJNSBPQJDP-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 290.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold HFCPFJNSBPQJDP-UHFFFAOYSA-N HFCPFJNSBPQJDP Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581934 CCMSLIB00006581934 4972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.867986 3.47078 8.0 0.0010070801 290.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4972 1 O-3-methylglutarylcarnitine LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 290.16 289.152 1 CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)""" HFCPFJNSBPQJDP-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 290.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold HFCPFJNSBPQJDP-UHFFFAOYSA-N HFCPFJNSBPQJDP Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581934 CCMSLIB00006581934 4974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.867986 3.47078 8.0 0.0010070801 290.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4974 1 O-3-methylglutarylcarnitine LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 290.16 289.152 1 CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)""" HFCPFJNSBPQJDP-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 290.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold HFCPFJNSBPQJDP-UHFFFAOYSA-N HFCPFJNSBPQJDP Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581934 CCMSLIB00006581934 4983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.867986 3.47078 8.0 0.0010070801 290.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4983 1 O-3-methylglutarylcarnitine LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 290.16 289.152 1 CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)""" HFCPFJNSBPQJDP-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 290.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold HFCPFJNSBPQJDP-UHFFFAOYSA-N HFCPFJNSBPQJDP Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581934 CCMSLIB00005435582 8603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867984 2.0881 15.0 0.0010070801 482.293 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8603 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.294 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 482.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435582 CCMSLIB00003139338 4174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.867943 3.85721 8.0 0.0010070801 261.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4174 1 Spectral Match to PyroGlu-Met from NIST14 ESI Q-TOF Isolated Data from Pieter C. Dorrestein Data deposited by daniel M+H 261.09 0.0 1 3 Positive GNPS-NIST14-MATCHES 261.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139338 CCMSLIB00003139338 4165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.867943 3.85721 8.0 0.0010070801 261.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4165 1 Spectral Match to PyroGlu-Met from NIST14 ESI Q-TOF Isolated Data from Pieter C. Dorrestein Data deposited by daniel M+H 261.09 0.0 1 3 Positive GNPS-NIST14-MATCHES 261.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139338 CCMSLIB00003134602 82624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867926 4.48624 6.0 0.0009918213 221.08 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82624 1 Spectral Match to 3,4,5-Trimethoxycinnamic acid from NIST14 ESI qTof Isolated Data from PC Dorrestein Data deposited by daniel M+H-H2O 221.081 238.084 1 90506 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 3 Positive GNPS-NIST14-MATCHES 221.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134602 CCMSLIB00012341029 16211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867917 2.46645 19.0 0.0010070801 408.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16211 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029 CCMSLIB00006393591 87838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.867859 9.14007 12.0 0.0029907227 327.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87838 1 hydroquinidine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 327.21 326.199 1 OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3 1 Positive BMDMS-NP 327.21 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H26N2O2 LJOQGZACKSYWCH-UHFFFAOYSA-N LJOQGZACKSYWCH Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006393591 CCMSLIB00006393591 66389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867859 9.14007 12.0 0.0029907227 327.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66389 1 hydroquinidine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 327.21 326.199 1 OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3 1 Positive BMDMS-NP 327.21 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H26N2O2 LJOQGZACKSYWCH-UHFFFAOYSA-N LJOQGZACKSYWCH Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006393591 CCMSLIB00006679010 10116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867816 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10116 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005465569 21931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867815 0.0 10.0 0.0 492.314 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21931 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 492.314 527.328 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCC(C)(C)S(=O)(O)=O)=O)C """InChI=1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 492.314 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H49NO6S UXAHTIGXQXJADE-VHDFTFQCSA-N UXAHTIGXQXJADE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465569 CCMSLIB00005464979 35139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867788 0.0 16.0 0.0 389.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35139 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00010109855 67596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.867779 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67596 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00006581938 2877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867766 2.16859 17.0 0.0009765625 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2877 1 glycodeoxycholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 450.321 449.314 1 C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C """InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1""" WVULKSPCQVQLCU-BUXLTGKBSA-N 1 Positive GNPS-SCIEX-LIBRARY 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581938 CCMSLIB00012788200 30030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.867698 0.0 7.0 0.0 256.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30030 1 AKOS015517521 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 256.098 255.091 1 Cc1cc(C(=O)NCC(C)(O)C(=O)O)c(F)cc1 InChI=1S/C12H14FNO4/c1-7-3-4-9(13)8(5-7)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17) SHMUEQSBPWJJPA-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 256.098 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14FNO4 SHMUEQSBPWJJPA-UHFFFAOYSA-N SHMUEQSBPWJJPA Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012788200 CCMSLIB00011432553 16381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867677 1.86497 12.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16381 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432553 CCMSLIB00006116590 32030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.867636 0.0 11.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32030 1 Quercetin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 303.05 0.0 1 c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BIRMINGHAM-UHPLC-MS-POS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116590 CCMSLIB00006582468 66624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867628 1.9834 20.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66624 1 Val-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)9-6-17(3)20-7-8-21-19-15-24(32)23-14-18(31)10-12-29(23,5)22(19)11-13-28(20,21)4/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,26?,28-,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 STPSGKIPCULXDW-RZUWVZROSA-N STPSGKIPCULXDW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582468 CCMSLIB00006582223 84762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867622 2.05379 13.0 0.0010070801 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84762 1 Pro-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582223 CCMSLIB00006582223 84760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867622 2.05379 13.0 0.0010070801 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84760 1 Pro-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582223 CCMSLIB00006582223 84758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867622 2.05379 13.0 0.0010070801 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84758 1 Pro-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582223 CCMSLIB00006582045 28938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867619 1.87298 8.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28938 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582045 CCMSLIB00005463909 66550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867605 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66550 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005463909 66403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867605 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66403 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00013576291 3265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867605 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3265 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005435583 2133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867514 0.0 15.0 0.0 464.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2133 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.283 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435583 CCMSLIB00012880195 85995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.867481 63.43126 6.0 0.015991211 252.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85995 1 AKOS033458400 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 252.103 251.096 1 Cc1cc(C(=O)NC2(C(=O)O)CCC2)cc(F)c1 InChI=1S/C13H14FNO3/c1-8-5-9(7-10(14)6-8)11(16)15-13(12(17)18)3-2-4-13/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18) MOJQKAMWTWSZTP-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 252.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14FNO3 MOJQKAMWTWSZTP-UHFFFAOYSA-N MOJQKAMWTWSZTP mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012880195 CCMSLIB00013576125 64018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.867476 2.19306 13.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64018 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00000567923 22234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867432 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22234 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00010110447 36403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867423 0.0 9.0 0.0 227.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36403 1 Biotin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 227.085 0.0 1 O=C(O)CCCCC1SCC2N=C(O)NC21 """InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1""" 3 Positive BERKELEY-LAB 227.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-UHFFFAOYSA-N YBJHBAHKTGYVGT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110447 CCMSLIB00006581909 85586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867414 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85586 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00010110864 37236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867378 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37236 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00011432511 22117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867302 1.98103 12.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22117 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 508.363 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432511 CCMSLIB00005731255 1637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867243 3.47226 9.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1637 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731255 CCMSLIB00006680044 64113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867241 0.0 18.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64113 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00011432467 3390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867217 2.24107 14.0 0.0010070801 449.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3390 1 1,3-diaminopropane-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 449.374 448.366 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O3/c1-17(5-8-24(32)29-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,30-31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1 1 Positive BILELIB19 449.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O3 CKINLYUESGTGNK-KYNCMJSCSA-N CKINLYUESGTGNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432467 CCMSLIB00013576358 50143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.867199 0.0 8.0 0.0 633.142 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50143 1 Rutin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.142 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.142 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576358 CCMSLIB00010010830 81447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867179 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81447 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 81627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867179 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81627 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 81453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867179 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81453 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 88070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.867179 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88070 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 88032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.867179 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88032 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 81444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867179 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81444 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 81633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867179 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81633 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 87996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.867179 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87996 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 81708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867179 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81708 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00016211804 3704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.867176 2.78833 8.0 0.0010070801 361.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3704 1 2,3-dimethylbutyric-acid_glycolic-acid_L-tryptophan [CCS=176.50404357910156] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 361.177 360.169 1 CC(C)C(C)C(=O)N(C(=O)CO)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C19H24N2O5/c1-11(2)12(3)18(24)21(17(23)10-22)16(19(25)26)8-13-9-20-15-7-5-4-6-14(13)15/h4-7,9,11-12,16,20,22H,8,10H2,1-3H3,(H,25,26)/t12?,16-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 361.177 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24N2O5 URHDOSQOMQWNIB-INSVYWFGSA-N URHDOSQOMQWNIB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211804 CCMSLIB00006582247 72356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.86712 4.53322 12.0 0.0020141602 444.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72356 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582247 CCMSLIB00005464979 66450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.867117 0.0 16.0 0.0 389.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66450 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00006582212 21932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.867112 1.87298 11.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21932 1 Lys-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582212 CCMSLIB00005766958 24055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.867108 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24055 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00003136765 78012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867069 0.0 12.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78012 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00003136765 78014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867069 0.0 12.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78014 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00010114531 25167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867037 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25167 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006582476 6849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867016 3.6661 19.0 0.0020141602 549.403 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6849 1 Arg-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-QCFKXZTJSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582476 CCMSLIB00010124111 19438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867016 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19438 1 NEROLIDOL CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 C=CC(C)(O)CCC=C(C)CCC=C(C)C """InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O FQTLCLSUCSAZDY-UHFFFAOYSA-N FQTLCLSUCSAZDY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids|Monoterpenoids Acyclic monoterpenoids|Farnesane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124111 CCMSLIB00012079087 19844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.867002 2.02508 17.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19844 1 tyraminochenodeoxycholic acid (tyramine-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079087 CCMSLIB00012791877 65142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866994 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65142 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 65119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866994 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65119 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 65176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866994 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65176 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00006582256 79800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866986 1.81736 19.0 0.0009765625 537.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79800 1 Gln-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 CNGHUSPOYWEVTQ-OWWNDVJESA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582256 CCMSLIB00003137028 37805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866972 0.0 7.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37805 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00016340538 37926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.866933 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37926 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 46246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866933 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46246 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 37906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.866933 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37906 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 46214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866933 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46214 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00006582016 48717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866899 5.75429 6.0 0.0030517578 530.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48717 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 530.345 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 530.345 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582016 CCMSLIB00003138215 20204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.866897 0.0 9.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20204 1 Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 263.237 280.24 1 544718 CCCCCCC=CC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20) 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 JBYXPOFIGCOSSB-UHFFFAOYSA-N JBYXPOFIGCOSSB Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138215 CCMSLIB00005464671 44586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866893 0.0 12.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44586 1 """(4R)-4-((5S,7R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)CCCC2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-QLEQUTGBSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464671 CCMSLIB00016341804 39040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866861 2.02886 18.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39040 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 39064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866861 2.02886 18.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39064 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 39069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866861 2.02886 18.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39069 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00005766958 29208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866852 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29208 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00011432511 799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866846 3.90202 14.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_799 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 508.363 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432511 CCMSLIB00012818848 85969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.866841 66.89107 7.0 0.016998291 254.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85969 1 AKOS026375796 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 254.119 253.111 1 Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 InChI=1S/C13H16FNO3/c1-8-6-9(14)4-5-10(8)11(16)15-7-13(2,3)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18) JVYSONNVMBHRFL-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 254.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16FNO3 JVYSONNVMBHRFL-UHFFFAOYSA-N JVYSONNVMBHRFL Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012818848 CCMSLIB00006582489 80402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866835 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80402 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866835 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80379 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866835 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80233 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866835 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80370 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866835 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80204 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866835 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80355 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866835 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80239 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866835 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80261 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866835 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80396 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866835 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80245 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866835 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80255 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866835 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80385 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00005465541 64117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866745 2.10338 15.0 0.0009765625 464.282 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64117 1 """2-((4R)-4-((3R,5R,6S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 464.283 499.297 1 [H][C@@]12C[C@H](O)[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1""" 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465541 CCMSLIB00012846313 21702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866722 0.0 8.0 0.0 272.068 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21702 1 AKOS015515696 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 272.068 271.061 1 Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1 InChI=1S/C12H14ClNO4/c1-7-3-4-8(5-9(7)13)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17) NBVMCQVYYXJIAQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 272.068 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14ClNO4 NBVMCQVYYXJIAQ-UHFFFAOYSA-N NBVMCQVYYXJIAQ Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012846313 CCMSLIB00012846313 21638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866722 0.0 8.0 0.0 272.068 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21638 1 AKOS015515696 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 272.068 271.061 1 Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1 InChI=1S/C12H14ClNO4/c1-7-3-4-8(5-9(7)13)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17) NBVMCQVYYXJIAQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 272.068 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14ClNO4 NBVMCQVYYXJIAQ-UHFFFAOYSA-N NBVMCQVYYXJIAQ Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012846313 CCMSLIB00012846313 21774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866722 0.0 8.0 0.0 272.068 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21774 1 AKOS015515696 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 272.068 271.061 1 Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1 InChI=1S/C12H14ClNO4/c1-7-3-4-8(5-9(7)13)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17) NBVMCQVYYXJIAQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 272.068 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14ClNO4 NBVMCQVYYXJIAQ-UHFFFAOYSA-N NBVMCQVYYXJIAQ Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012846313 CCMSLIB00012846313 21755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866722 0.0 8.0 0.0 272.068 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21755 1 AKOS015515696 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 272.068 271.061 1 Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1 InChI=1S/C12H14ClNO4/c1-7-3-4-8(5-9(7)13)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17) NBVMCQVYYXJIAQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 272.068 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14ClNO4 NBVMCQVYYXJIAQ-UHFFFAOYSA-N NBVMCQVYYXJIAQ Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012846313 CCMSLIB00005464934 5974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866713 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5974 1 """(4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464934 CCMSLIB00011432509 35278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866695 1.64543 19.0 0.0009765625 593.501 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35278 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00011432624 85398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866693 1.68553 7.0 0.0009765625 579.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85398 1 Trp-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29+,30-,32+,34+,35-/m1/s1 1 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O5 CYHFCBVFHBCQHF-KKWCAZEVSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432624 CCMSLIB00006679010 24697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866677 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24697 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006122424 58355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866653 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58355 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 58289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866653 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58289 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 58031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866653 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58031 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 58391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866653 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58391 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 58212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866653 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58212 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 57987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866653 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57987 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 58061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866653 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58061 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 58123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866653 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58123 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 58431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866653 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58431 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00012079086 4841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.866643 2.02508 18.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4841 1 tyraminodeoxycholic acid (tyramine-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079086 CCMSLIB00012079086 4922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.866643 2.02508 18.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4922 1 tyraminodeoxycholic acid (tyramine-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079086 CCMSLIB00012079086 3325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.866643 2.02508 18.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3325 1 tyraminodeoxycholic acid (tyramine-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079086 CCMSLIB00012079086 3254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.866643 2.02508 18.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3254 1 tyraminodeoxycholic acid (tyramine-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079086 CCMSLIB00013576291 77808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866635 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77808 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582217 41809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866628 1.98487 17.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41809 1 Ornithine-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-PVTYGFSNSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582217 CCMSLIB00006582217 41745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866628 1.98487 17.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41745 1 Ornithine-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-PVTYGFSNSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582217 CCMSLIB00006582173 41100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866608 2.1123 12.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41100 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582173 CCMSLIB00006114412 57730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.866608 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57730 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010114531 36990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866606 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36990 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00013576718 54010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866597 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54010 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576718 CCMSLIB00013576344 1111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.866557 3.22246 11.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1111 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576344 CCMSLIB00006582034 79193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866495 1.99686 12.0 0.0010070801 504.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79193 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.331 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 504.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582034 CCMSLIB00010103136 7166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866494 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7166 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00013576125 50007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.86649 2.19306 10.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50007 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00006581917 53546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866461 2.39777 15.0 0.0009765625 407.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53546 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00005464886 9421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.866455 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9421 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-KRHHAYMPSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464886 CCMSLIB00010110368 40308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866449 2.68348 13.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40308 1 DEOXYCHOLIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 375.289 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 KXGVEGMKQFWNSR-UHFFFAOYSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110368 CCMSLIB00016341804 23062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.86641 0.0 16.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23062 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 23076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.86641 0.0 16.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23076 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 23095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.86641 0.0 16.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23095 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00003138764 42653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866405 0.0 12.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42653 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from Dorrestein/Knight Data deposited by quinnr M+NH4 426.321 408.288 1 81254 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138764 CCMSLIB00006582201 35810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866387 1.79733 8.0 0.0009765625 543.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35810 1 Gln-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 543.34 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 543.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582201 CCMSLIB00006584093 2613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.866334 2.1973 11.0 0.0010070801 458.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2613 1 Thr-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 458.326 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 458.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584093 CCMSLIB00012341029 4337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.866332 2.46645 19.0 0.0010070801 408.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4337 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029 CCMSLIB00013639802 49663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.866331 0.0 6.0 0.0 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49663 1 Hesperidin_40EV ESI qTof Commercial Axel_Marchal TE_MLS M+H 611.197 610.56 1 520-26-3 O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O)=CC2O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 1 Positive WINE-DB-QTOF 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639802 CCMSLIB00011432544 18112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866303 0.0 15.0 0.0 523.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18112 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00011432544 18043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866303 0.0 15.0 0.0 523.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18043 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00005464193 52735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.866292 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52735 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 197.101 174.112 1 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 1 Positive GNPS-MSMLS 197.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464193 CCMSLIB00005464193 58602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866292 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_58602 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 197.101 174.112 1 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 1 Positive GNPS-MSMLS 197.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464193 CCMSLIB00003135989 54912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.866288 0.0 6.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54912 1 Spectral Match to 3,4-Dihydroxy-L-phenylalanine from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 198.076 197.069 1 59927 C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 3 Positive GNPS-NIST14-MATCHES 198.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO4 WTDRDQBEARUVNC-LURJTMIESA-N WTDRDQBEARUVNC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine alkaloids|Small peptides Aminoacids|Phenylethylamines Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135989 CCMSLIB00011434814 24775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866259 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24775 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 55197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.866259 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55197 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 54923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.866259 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54923 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 25282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866259 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25282 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 25252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866259 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25252 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 55213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.866259 3.22117 8.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55213 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00006582177 60747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866258 6.2786 12.0 0.0029907227 476.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60747 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006122412 61516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866238 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61516 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 61724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866238 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61724 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 61631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866238 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61631 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 61204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866238 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61204 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 61297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866238 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61297 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 61841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866238 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61841 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 61257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866238 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61257 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 61783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866238 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61783 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 61384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866238 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61384 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00012360281 61849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866237 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61849 1 spermine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 203.223 202.216 1 NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 PFNFFQXMRSDOHW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012360281 CCMSLIB00010136613 21284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.866237 0.0 6.0 0.0 203.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21284 1 spermine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 203.223 202.216 1 NCCCNCCCCNCCCN """InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2""" PFNFFQXMRSDOHW-UHFFFAOYSA-N 3 Positive MCE-DRUG 203.223 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136613 CCMSLIB00013576260 87289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866211 0.0 9.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87289 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00006115567 56744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866182 2.16859 13.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56744 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115567 CCMSLIB00010114531 44255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866169 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44255 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00016339106 2902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866135 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2902 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 84432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866135 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84432 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 3091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866135 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3091 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 2788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866135 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2788 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 84485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866135 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84485 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 84595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866135 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84595 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 84508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866135 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84508 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 2939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.866135 5.00547 6.0 0.0010070801 201.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2939 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00010010612 55009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.866121 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55009 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00010010612 24918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866121 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24918 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00006114412 36287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866091 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36287 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006680044 85343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.866059 0.0 18.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85343 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00006680044 16818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866059 0.0 18.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16818 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00006582710 13159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.866038 2.04167 13.0 0.0009765625 478.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13159 1 Ser-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-ZMEXJDIVSA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582710 CCMSLIB00012345748 48595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.866035 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48595 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 48522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.866035 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48522 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 48598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.866035 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48598 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 48503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.866035 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48503 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 48505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.866035 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48505 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012345748 48519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.866035 0.0 6.0 0.0 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48519 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 415.211 392.222 1 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23? OYYDSUSKLWTMMQ-AIZNXBIQSA-N 1 Positive MSNLIB-POSITIVE 415.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345748 CCMSLIB00012079088 78695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865983 1.96378 20.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78695 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00005463721 33533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865898 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33533 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00013576749 64241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.865856 0.0 6.0 0.0 265.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64241 1 Thiamine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 265.112 264.104 1 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 265.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold JZRWCGZRTZMZEH-UHFFFAOYSA-N JZRWCGZRTZMZEH Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576749 CCMSLIB00006679010 8636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.865828 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8636 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582330 3341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.865813 1.98487 19.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3341 1 Ornithine-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-YPGVXHCWSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582330 CCMSLIB00006582330 3402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.865813 1.98487 19.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3402 1 Ornithine-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-YPGVXHCWSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582330 CCMSLIB00013015818 3200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865784 0.0 11.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3200 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00006582780 31496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.865758 1.93621 13.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31496 1 Ile/Leu-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-WIGMELMQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582780 CCMSLIB00006582780 31482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.865758 1.93621 13.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31482 1 Ile/Leu-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-WIGMELMQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582780 CCMSLIB00003136744 33432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.865753 0.0 15.0 0.0 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33432 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136744 CCMSLIB00011432760 10934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.865751 3.62023 8.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10934 1 Tyr-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27+,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432760 CCMSLIB00003137635 70853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.865628 19.66804 6.0 0.0029907227 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70853 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 152.06 0.0 1 73405 3 Positive GNPS-NIST14-MATCHES 152.06 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137635 CCMSLIB00006582359 26812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865588 2.25638 12.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26812 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582359 CCMSLIB00006582359 26815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865588 2.25638 12.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26815 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582359 CCMSLIB00006452087 39239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.865545 102.07508 6.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39239 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00011435210 68844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.865509 0.0 11.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68844 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 68685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.865509 0.0 11.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68685 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 30192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.865509 0.0 11.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30192 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 30462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.865509 0.0 11.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30462 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 68840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.865509 0.0 11.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68840 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 30458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.865509 0.0 11.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30458 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00006582337 11269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865505 0.0 15.0 0.0 472.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11269 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582337 CCMSLIB00016340264 38851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.865473 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38851 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 39264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.865473 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39264 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 7877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.865473 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7877 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00010114531 29457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.86546 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29457 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005463721 46025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.865437 0.0 9.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46025 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00005736064 66959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865424 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66959 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00006582086 48236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.865414 0.0 17.0 0.0 508.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48236 1 Asp-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO7/c1-15(4-9-24(32)29-22(26(35)36)14-25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-27(16,2)21(18)13-23(31)28(19,20)3/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 KRXFBWAVDGDSRN-NNXRQJHTSA-N KRXFBWAVDGDSRN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582086 CCMSLIB00006582086 48237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.865414 0.0 17.0 0.0 508.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48237 1 Asp-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO7/c1-15(4-9-24(32)29-22(26(35)36)14-25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-27(16,2)21(18)13-23(31)28(19,20)3/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 KRXFBWAVDGDSRN-NNXRQJHTSA-N KRXFBWAVDGDSRN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582086 CCMSLIB00016211883 27616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.865407 42.39788 6.0 0.015991211 377.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_27616 1 4-pentynoic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_cadaverine [CCS=190.68057250976562] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+Na]+ 377.17 354.18 1 C#CCCC(=O)NCCCCCNC(=O)c1cccc(-n2cnnn2)c1 InChI=1S/C18H22N6O2/c1-2-3-10-17(25)19-11-5-4-6-12-20-18(26)15-8-7-9-16(13-15)24-14-21-22-23-24/h1,7-9,13-14H,3-6,10-12H2,(H,19,25)(H,20,26) 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold CH4 MFHCVROLJPLTAE-UHFFFAOYSA-N MFHCVROLJPLTAE mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211883 CCMSLIB00006679010 35194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.865397 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35194 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00011434763 83311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.865388 0.0 9.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83311 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00011434763 15075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865388 0.0 9.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15075 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00006582282 29306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865368 0.0 15.0 0.0 496.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29306 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00006582282 29304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865368 0.0 15.0 0.0 496.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29304 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00006582282 29305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865368 0.0 15.0 0.0 496.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29305 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00006582649 26037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.865357 1.86497 14.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26037 1 Phe-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29-,30+,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-JXDPPCMWSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582649 CCMSLIB00016352073 29241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.865352 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29241 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 29232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.865352 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29232 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 47028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.865352 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47028 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 47034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.865352 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47034 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00003135943 1031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865351 2.57378 6.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1031 1 Spectral Match to Dioctyl phthalate from NIST14 ESI QQQ Isolated Data from Maria Maansson Data deposited by marjo M+H 391.285 390.277 1 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3 Positive GNPS-NIST14-MATCHES 391.285 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135943 CCMSLIB00003137444 67612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865313 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67612 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.195 222.198 1 515695 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137444 CCMSLIB00013576591 16477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.865305 1.55448 10.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16477 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00010124111 20102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.865289 0.0 7.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20102 1 NEROLIDOL CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 C=CC(C)(O)CCC=C(C)CCC=C(C)C """InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O FQTLCLSUCSAZDY-UHFFFAOYSA-N FQTLCLSUCSAZDY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids|Monoterpenoids Acyclic monoterpenoids|Farnesane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124111 CCMSLIB00011435397 41692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.865278 0.0 7.0 0.0 400.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41692 1 Citrulline-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 400.317 399.31 1 CCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C21H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(25)24-18(20(26)27)15-14-17-23-21(22)28/h18H,2-17H2,1H3,(H,24,25)(H,26,27)(H3,22,23,28) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 400.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H41N3O4 QQHLXAFDJXAQIV-UHFFFAOYSA-N QQHLXAFDJXAQIV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435397 CCMSLIB00011435397 41714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.865278 0.0 7.0 0.0 400.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41714 1 Citrulline-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 400.317 399.31 1 CCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C21H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(25)24-18(20(26)27)15-14-17-23-21(22)28/h18H,2-17H2,1H3,(H,24,25)(H,26,27)(H3,22,23,28) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 400.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H41N3O4 QQHLXAFDJXAQIV-UHFFFAOYSA-N QQHLXAFDJXAQIV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435397 CCMSLIB00011435397 41695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.865278 0.0 7.0 0.0 400.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41695 1 Citrulline-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 400.317 399.31 1 CCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C21H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(25)24-18(20(26)27)15-14-17-23-21(22)28/h18H,2-17H2,1H3,(H,24,25)(H,26,27)(H3,22,23,28) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 400.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H41N3O4 QQHLXAFDJXAQIV-UHFFFAOYSA-N QQHLXAFDJXAQIV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435397 CCMSLIB00011432561 62732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.865264 1.74588 12.0 0.0009765625 559.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62732 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 559.353 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 559.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432561 CCMSLIB00011434811 83442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.865242 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83442 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 83212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.865242 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83212 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 83238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.865242 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83238 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 14902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865242 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14902 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 14944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865242 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14944 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 15304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865242 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15304 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00005465073 16807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865231 2.02914 12.0 0.0010070801 496.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16807 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 496.309 513.312 1 C[C@H](CCC(N(C)CCS(=O)(O)=O)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C27H47NO6S/c1-17(5-8-24(31)28(4)13-14-35(32,33)34)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(29)15-18(26)16-23(25)30/h17-23,25,29-30H,5-16H2,1-4H3,(H,32,33,34)/t17-,18+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1""" 1 Positive BILELIB19 496.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO6S CJLZGUJUXDRHJQ-WGWZZZELSA-N CJLZGUJUXDRHJQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465073 CCMSLIB00005464980 26327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.86523 0.0 14.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26327 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.294 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464980 CCMSLIB00005464592 70290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.865216 0.0 16.0 0.0 448.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70290 1 GLYCOCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 448.305 465.309 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 1 Positive GNPS-MSMLS 448.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464592 CCMSLIB00006582258 1480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.8651 1.81404 17.0 0.0009765625 538.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1480 1 Glu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-24(34)30-21(27(37)38)7-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(31)12-16(28)13-22(26)32/h15-23,26,31-33H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 CBUKBSJQVLLDJT-OWWNDVJESA-N CBUKBSJQVLLDJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582258 CCMSLIB00006582258 1477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.8651 1.81404 17.0 0.0009765625 538.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1477 1 Glu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-24(34)30-21(27(37)38)7-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(31)12-16(28)13-22(26)32/h15-23,26,31-33H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 CBUKBSJQVLLDJT-OWWNDVJESA-N CBUKBSJQVLLDJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582258 CCMSLIB00006582258 1483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.8651 1.81404 17.0 0.0009765625 538.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1483 1 Glu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-24(34)30-21(27(37)38)7-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(31)12-16(28)13-22(26)32/h15-23,26,31-33H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 CBUKBSJQVLLDJT-OWWNDVJESA-N CBUKBSJQVLLDJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582258 CCMSLIB00012728788 56111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.865085 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56111 1 """2,4,6-Tri-tert-butylphenol""" ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O PFEFOYRSMXVNEL-UHFFFAOYSA-N 1 Positive ECRFS_DB 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728788 CCMSLIB00013015818 77868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.865061 0.0 10.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77868 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00011432557 16382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.865005 1.70314 13.0 0.0009765625 573.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16382 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00012870535 81223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.864979 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81223 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 87988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.864979 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87988 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 88054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.864979 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88054 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 81209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.864979 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81209 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 81203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.864979 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81203 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00012870535 88009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.864979 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88009 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870535 CCMSLIB00013576387 51898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.864962 2.34553 10.0 0.0009765625 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51898 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.351 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.351 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576387 CCMSLIB00010102960 36402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.864878 4.43482 10.0 0.0010070801 227.084 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36402 1 biotin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 227.085 0.0 1 O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 """InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1""" 3 Positive BERKELEY-LAB 227.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102960 CCMSLIB00013934818 61400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.864849 3.4821 11.0 0.0010070801 289.217 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61400 1 Dehydroepiandrosterone (DHEA)_CE30 ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 289.216 288.209 1 53-43-0 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 1 Positive WFSR-LIBRARY 289.216 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H28O2 FMGSKLZLMKYGDP-USOAJAOKSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013934818 CCMSLIB00006582056 11270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.864838 2.06749 13.0 0.0009765625 472.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11270 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582056 CCMSLIB00011432640 9078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.864832 1.76804 6.0 0.0009765625 552.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9078 1 His-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 552.341 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CN=CN1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-9-27(36)33-25(28(37)38)13-19-15-31-16-32-19)22-7-8-23-21-6-5-18-12-20(34)10-11-29(18,2)24(21)14-26(35)30(22,23)3/h15-18,20-26,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1 1 Positive BILELIB19 552.341 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O5 HSUNTEFOMSKZCT-UFYMIWRUSA-N HSUNTEFOMSKZCT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432640 CCMSLIB00006581917 48840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.86481 0.0 16.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48840 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00012176430 474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.864804 5.32974 7.0 0.0009918213 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_474 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00010109855 71401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.864793 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71401 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00012791877 25962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.864792 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25962 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 25950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.864792 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25950 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 25886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.864792 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25886 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00003139094 72841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.864789 3.68164 8.0 0.0009765625 265.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72841 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-NH3 265.252 0.0 1 301020 3 Positive GNPS-NIST14-MATCHES 265.252 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139094 CCMSLIB00006584888 83527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.864718 0.0 13.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83527 1 Ser-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584888 CCMSLIB00003136744 16793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.864692 0.0 15.0 0.0 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16793 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136744 CCMSLIB00010114531 12850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.864669 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12850 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006582172 29287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.864568 2.09663 13.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29287 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00006582172 29284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.864568 2.09663 13.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29284 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00003135625 71366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.86456 0.0 7.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71366 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010109855 61389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.864549 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61389 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00013576291 83113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.864424 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83113 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00010110368 33431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.864419 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33431 1 DEOXYCHOLIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 375.289 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 KXGVEGMKQFWNSR-UHFFFAOYSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110368 CCMSLIB00013576291 16803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.864387 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16803 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00011432558 808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.864372 5.02327 11.0 0.0029907227 595.377 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_808 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432558 CCMSLIB00006582113 2892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.864365 2.05379 18.0 0.0010070801 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2892 1 Pro-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1CCCC1C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO5/c1-17(6-11-26(33)30-14-4-5-24(30)27(34)35)21-9-10-22-20-8-7-18-15-19(31)12-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 BHWXBRBFQBOUAF-AHCXIMKTSA-N BHWXBRBFQBOUAF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582113 CCMSLIB00005736064 76755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.864242 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76755 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00011432541 65126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8642 1.88025 13.0 0.0009765625 519.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65126 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 519.379 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 519.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432541 CCMSLIB00005464861 84551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.864197 0.0 16.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84551 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464861 CCMSLIB00006680124 60515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.864179 2.29067 12.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60515 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00010114531 24027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.864164 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24027 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005788126 40276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.864138 2.61622 12.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40276 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005464811 7888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.864107 2.72743 12.0 0.0010070801 369.241 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7888 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 369.242 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 369.242 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464811 CCMSLIB00012369133 68984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.864086 0.0 7.0 0.0 268.1 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68984 1 methyl-N-(4-methylbenzoyl)homocysteine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 268.1 267.093 1 CSCCC(NC(=O)c1ccc(C)cc1)C(=O)O InChI=1S/C13H17NO3S/c1-9-3-5-10(6-4-9)12(15)14-11(13(16)17)7-8-18-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) ROAVZYTYQIFLQA-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 268.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO3S ROAVZYTYQIFLQA-UHFFFAOYSA-N ROAVZYTYQIFLQA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012369133 CCMSLIB00012369703 63436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.864063 0.0 7.0 0.0 288.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63436 1 2-[(4-fluorophenyl)formamido]-3-phenylpropanoic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 288.103 287.096 1 O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(F)cc1 InChI=1S/C16H14FNO3/c17-13-8-6-12(7-9-13)15(19)18-14(16(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,19)(H,20,21) ATEOULBATLXMHD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 288.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14FNO3 ATEOULBATLXMHD-UHFFFAOYSA-N ATEOULBATLXMHD Small peptides Dipeptides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012369703 CCMSLIB00012366778 1977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.864056 0.0 9.0 0.0 271.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1977 1 36724-78-4 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 271.108 270.1 1 O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1 InChI=1S/C15H14N2O3/c18-14(12-7-4-8-16-10-12)17-13(15(19)20)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,17,18)(H,19,20) KSZPRUJKMRILRZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 271.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14N2O3 KSZPRUJKMRILRZ-UHFFFAOYSA-N KSZPRUJKMRILRZ Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012366778 CCMSLIB00013576591 23273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.864048 1.55448 10.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23273 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00012448529 1869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.864036 2.31911 7.0 0.0020141602 868.507 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_1869 1 MEGxp0_001776 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 868.505 867.498 1 C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1 InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23?,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,43+,44-,45-/m0/s1 ZGVSETXHNHBTRK-UJAAUXMUSA-N 1 Positive MSNLIB-POSITIVE 868.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C45H73NO15 ZGVSETXHNHBTRK-UJAAUXMUSA-N ZGVSETXHNHBTRK Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012448529 CCMSLIB00012448529 57693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.864036 2.31911 7.0 0.0020141602 868.507 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57693 1 MEGxp0_001776 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 868.505 867.498 1 C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1 InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23?,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,43+,44-,45-/m0/s1 ZGVSETXHNHBTRK-UJAAUXMUSA-N 1 Positive MSNLIB-POSITIVE 868.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C45H73NO15 ZGVSETXHNHBTRK-UJAAUXMUSA-N ZGVSETXHNHBTRK Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012448529 CCMSLIB00005463909 85587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.86401 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85587 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00010010672 18309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863988 2.93378 10.0 0.0010070801 343.271 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18309 1 Arg-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 343.27 342.263 1 CCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C17H34N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h14H,2-13H2,1H3,(H,21,22)(H,23,24)(H4,18,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 343.27 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H34N4O3 SZZDVPLAUAYASY-UHFFFAOYSA-N SZZDVPLAUAYASY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010672 CCMSLIB00010010672 18727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863988 2.93378 10.0 0.0010070801 343.271 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18727 1 Arg-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 343.27 342.263 1 CCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C17H34N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h14H,2-13H2,1H3,(H,21,22)(H,23,24)(H4,18,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 343.27 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H34N4O3 SZZDVPLAUAYASY-UHFFFAOYSA-N SZZDVPLAUAYASY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010672 CCMSLIB00010010672 18196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863988 2.93378 10.0 0.0010070801 343.271 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18196 1 Arg-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 343.27 342.263 1 CCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C17H34N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h14H,2-13H2,1H3,(H,21,22)(H,23,24)(H4,18,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 343.27 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H34N4O3 SZZDVPLAUAYASY-UHFFFAOYSA-N SZZDVPLAUAYASY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010672 CCMSLIB00010010672 79919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863988 2.93378 10.0 0.0010070801 343.271 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79919 1 Arg-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 343.27 342.263 1 CCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C17H34N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h14H,2-13H2,1H3,(H,21,22)(H,23,24)(H4,18,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 343.27 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H34N4O3 SZZDVPLAUAYASY-UHFFFAOYSA-N SZZDVPLAUAYASY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010672 CCMSLIB00010010672 79979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863988 2.93378 10.0 0.0010070801 343.271 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79979 1 Arg-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 343.27 342.263 1 CCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C17H34N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h14H,2-13H2,1H3,(H,21,22)(H,23,24)(H4,18,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 343.27 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H34N4O3 SZZDVPLAUAYASY-UHFFFAOYSA-N SZZDVPLAUAYASY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010672 CCMSLIB00010010672 80208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863988 2.93378 10.0 0.0010070801 343.271 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80208 1 Arg-C11:0 ESI qTof Crude Dorrestein Emily Gentry M+H 343.27 342.263 1 CCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C17H34N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h14H,2-13H2,1H3,(H,21,22)(H,23,24)(H4,18,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 343.27 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H34N4O3 SZZDVPLAUAYASY-UHFFFAOYSA-N SZZDVPLAUAYASY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010672 CCMSLIB00006679010 19626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863969 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19626 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 19983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863969 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19983 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 19813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863969 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19813 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 19525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863969 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19525 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 19655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863969 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19655 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 19493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863969 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19493 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 19875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863969 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19875 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 19878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863969 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19878 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 19688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863969 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19688 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 19644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863969 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19644 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006679010 20157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863969 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20157 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006582177 2606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863885 2.11422 12.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2606 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00010010612 3757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863847 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3757 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00010010612 67035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863847 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67035 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00006680124 65816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.863819 2.36226 18.0 0.0010070801 426.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65816 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00005734257 5744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863782 0.0 10.0 0.0 289.216 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5744 1 Massbank:EQ308503 Dehydroepiandrosterone (DHEA)|trans-Dehydroandosterone|(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one ESI Hybrid FT Isolated Massbank Massbank M+H 289.216 0.0 1 53-43-0 O=C3[C@]2(CC[C@@H]1[C@@]4(C(=C/C[C@H]1[C@@H]2CC3)\C[C@@H](O)CC4)C)C 1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 3 Positive MASSBANK 289.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-USOAJAOKSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005734257 CCMSLIB00013576291 35212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.863741 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35212 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00010114531 32580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.86374 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32580 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00010109855 37978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.863734 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37978 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00013940615 8196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.863731 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8196 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00006582212 63990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.863709 1.87298 10.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63990 1 Lys-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582212 CCMSLIB00013641246 69282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.863656 0.0 7.0 0.0 219.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69282 1 3-hydroxypropionyl lysine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 219.134 218.127 1 NCCCC[C@H](NC(=O)CCO)C(=O)O """InChI=1S/C9H18N2O4/c10-5-2-1-3-7(9(14)15)11-8(13)4-6-12/h7,12H,1-6,10H2,(H,11,13)(H,14,15)/t7-/m0/s1""" """InChI=1S/C9H18N2O4/c10-5-2-1-3-7(9(14)15)11-8(13)4-6-12/h7,12H,1-6,10H2,(H,11,13)(H,14,15)/t7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 219.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N2O4 RYWGMYXJZZQVIX-ZETCQYMHSA-N RYWGMYXJZZQVIX Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641246 CCMSLIB00013641246 69245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.863656 0.0 7.0 0.0 219.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69245 1 3-hydroxypropionyl lysine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 219.134 218.127 1 NCCCC[C@H](NC(=O)CCO)C(=O)O """InChI=1S/C9H18N2O4/c10-5-2-1-3-7(9(14)15)11-8(13)4-6-12/h7,12H,1-6,10H2,(H,11,13)(H,14,15)/t7-/m0/s1""" """InChI=1S/C9H18N2O4/c10-5-2-1-3-7(9(14)15)11-8(13)4-6-12/h7,12H,1-6,10H2,(H,11,13)(H,14,15)/t7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 219.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N2O4 RYWGMYXJZZQVIX-ZETCQYMHSA-N RYWGMYXJZZQVIX Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641246 CCMSLIB00005464848 30915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.863602 2.02929 15.0 0.0010070801 496.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30915 1 """2-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 496.272 513.276 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)/C=C/C(NCCS(=O)(O)=O)=O """InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h4,7,15-22,24,28-30H,5-6,8-14H2,1-3H3,(H,27,31)(H,32,33,34)/b7-4+/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 1 Positive BILELIB19 496.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO7S QXADAGXJMAGASS-PEVINSJUSA-N QXADAGXJMAGASS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464848 CCMSLIB00000578853 29731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863581 3.87076 6.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29731 1 MassbankEU:ET160004 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578853 CCMSLIB00011434770 29944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.863536 0.0 6.0 0.0 489.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29944 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 29946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.863536 0.0 6.0 0.0 489.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29946 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00011434770 29945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.863536 0.0 6.0 0.0 489.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29945 1 tryptamine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 489.322 244.158 1 CCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 489.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O RPAVTHDZANYLNL-UHFFFAOYSA-N RPAVTHDZANYLNL Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434770 CCMSLIB00003135625 16567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.863532 0.0 8.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16567 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00016340342 69575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.863467 0.0 10.0 0.0 325.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69575 1 Candidate Putrescine-C16:1 (delta mass:236.2136) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 325.321 325.321 0 CCCCCCCCCCCCCC=CC(=O)NCCCCN InChI=1S/C20H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-19-16-15-18-21/h14,17H,2-13,15-16,18-19,21H2,1H3,(H,22,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 325.321 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H40N2O PUORSJUFVCVCHL-UHFFFAOYSA-N PUORSJUFVCVCHL Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340342 CCMSLIB00010114531 40063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.863409 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40063 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00013576291 79870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.863405 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79870 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00011432555 23424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.863377 0.0 7.0 0.0 578.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23424 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 578.345 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 578.345 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432555 CCMSLIB00013641246 62973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.863311 0.0 7.0 0.0 219.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62973 1 3-hydroxypropionyl lysine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 219.134 218.127 1 NCCCC[C@H](NC(=O)CCO)C(=O)O """InChI=1S/C9H18N2O4/c10-5-2-1-3-7(9(14)15)11-8(13)4-6-12/h7,12H,1-6,10H2,(H,11,13)(H,14,15)/t7-/m0/s1""" """InChI=1S/C9H18N2O4/c10-5-2-1-3-7(9(14)15)11-8(13)4-6-12/h7,12H,1-6,10H2,(H,11,13)(H,14,15)/t7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 219.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N2O4 RYWGMYXJZZQVIX-ZETCQYMHSA-N RYWGMYXJZZQVIX Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641246 CCMSLIB00012759236 7363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.863234 0.0 7.0 0.0 307.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7363 1 SCHEMBL14261371 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 307.144 306.137 1 O=C(Cc1c[nH]c2ccccc12)N[C@@H]1c2ccccc2C[C@@H]1O InChI=1S/C19H18N2O2/c22-17-9-12-5-1-2-7-15(12)19(17)21-18(23)10-13-11-20-16-8-4-3-6-14(13)16/h1-8,11,17,19-20,22H,9-10H2,(H,21,23)/t17-,19+/m0/s1 GZSOEVJDBPDUAO-PKOBYXMFSA-N 1 Positive MSNLIB-POSITIVE 307.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H18N2O2 GZSOEVJDBPDUAO-PKOBYXMFSA-N GZSOEVJDBPDUAO Organoheterocyclic compounds Indoles and derivatives Indoles Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012759236 CCMSLIB00013583465 61241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.863219 2.73333 12.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61241 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013583465 61177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.863219 2.73333 12.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61177 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013583465 61092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.863219 2.73333 12.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61092 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00005766958 11424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.863214 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11424 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00003139536 78635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.863183 2.09421 17.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78635 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1 475310 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 3 Positive GNPS-NIST14-MATCHES 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139536 CCMSLIB00006582277 13544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863149 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13544 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 13554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863149 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13554 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 13555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863149 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13555 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 13545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863149 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13545 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 13546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863149 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13546 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 13550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863149 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13550 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 13551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863149 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13551 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 13552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863149 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13552 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00006582277 13553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863149 3.62023 13.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13553 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582277 CCMSLIB00011432558 17395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.863143 1.64025 13.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17395 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432558 CCMSLIB00011432475 6882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.863118 3.75278 10.0 0.001953125 520.449 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6882 1 Spermidine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 520.447 519.44 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O3/c1-21(7-10-28(37)34-18-6-17-33-16-5-4-15-32)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(35)19-22(30)20-27(29)36/h21-27,29,33,35-36H,4-20,32H2,1-3H3,(H,34,37)/t21-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 520.447 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O3 BWVYUUZBZCHEKX-QRGURNCMSA-N BWVYUUZBZCHEKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432475 CCMSLIB00006582753 65 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.863106 1.64025 10.0 0.0009765625 595.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65 1 Trp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32-,34-,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-OCPXEBAWSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582753 CCMSLIB00013576297 13239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.862999 0.0 8.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13239 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 220.118 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 220.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576297 CCMSLIB00006582458 38541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862984 0.0 13.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38541 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582458 CCMSLIB00006582458 38546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862984 0.0 13.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38546 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582458 CCMSLIB00006582458 38523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862984 0.0 13.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38523 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582458 CCMSLIB00005464979 78279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862971 0.0 16.0 0.0 389.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78279 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00005766958 39412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862963 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39412 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 39270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862963 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39270 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 39376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862963 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39376 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 39419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862963 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39419 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 39391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862963 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39391 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 39328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862963 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39328 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 39427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862963 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39427 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 39240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862963 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39240 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 39221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862963 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39221 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 39349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862963 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39349 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005766958 39303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862963 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39303 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005463721 77807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862958 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77807 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00010109855 86619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.862941 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86619 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00006683511 83571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862932 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83571 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00006683511 71046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.862932 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71046 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00006683511 83617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862932 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83617 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00003139278 22791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862925 5.31416 14.0 0.0019836426 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22791 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00010103984 69911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862907 0.0 12.0 0.0 325.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69911 1 Conquinine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 325.191 0.0 1 C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 """InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1""" 3 Positive BERKELEY-LAB 325.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O2 LOUPRKONTZGTKE-UHFFFAOYSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103984 CCMSLIB00005766958 66682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862893 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66682 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00012837505 79771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.862871 0.0 6.0 0.0 320.124 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79771 1 AKOS033182955 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 320.124 319.117 1 COc1cc(OC)cc(C(=O)N2CCC3(C2)NC(=O)NC3=O)c1 InChI=1S/C15H17N3O5/c1-22-10-5-9(6-11(7-10)23-2)12(19)18-4-3-15(8-18)13(20)16-14(21)17-15/h5-7H,3-4,8H2,1-2H3,(H2,16,17,20,21) ZPCYDLYDQCUNFK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 320.124 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H17N3O5 ZPCYDLYDQCUNFK-UHFFFAOYSA-N ZPCYDLYDQCUNFK Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012837505 CCMSLIB00006582081 21941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.862867 1.7775 21.0 0.0009765625 549.402 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21941 1 Arg-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-11-26(37)34-24(27(38)39)5-4-14-33-28(31)32)21-9-10-22-20-8-7-18-15-19(35)12-13-29(18,2)23(20)16-25(36)30(21,22)3/h17-25,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 ODCMYURABUZDRD-HZPFSXGQSA-N ODCMYURABUZDRD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582081 CCMSLIB00005464864 33270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.86285 2.61621 14.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33270 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464864 CCMSLIB00000567923 56110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862821 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56110 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00011432548 62767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862817 0.0 16.0 0.0 523.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62767 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432548 CCMSLIB00011432548 62689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862817 0.0 16.0 0.0 523.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62689 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432548 CCMSLIB00003139278 40273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862809 5.31416 14.0 0.0019836426 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40273 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00006680045 81652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.86277 0.0 12.0 0.0 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81652 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037271 M+H 450.321 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1""" 3 positive MONA 450.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680045 CCMSLIB00006582469 64233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862729 4.24609 15.0 0.0020141602 474.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64233 1 Val-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 474.357 491.361 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)9-6-17(3)20-7-8-21-19-15-24(32)23-14-18(31)10-12-29(23,5)22(19)11-13-28(20,21)4/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,26?,28-,29-/m1/s1 2 Positive BILELIB19 474.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 STPSGKIPCULXDW-RZUWVZROSA-N STPSGKIPCULXDW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582469 CCMSLIB00003135234 2538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.862707 2.82944 6.0 0.0009765625 345.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2538 1 Spectral Match to Tyr-Tyr from NIST14 ESI Q-TOF Isolated Data from System Wide MS course Data deposited by daniel M+H 345.144 0.0 1 3 Positive GNPS-NIST14-MATCHES 345.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135234 CCMSLIB00010113456 39224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862689 3.71334 9.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39224 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00003139108 38823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.862597 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38823 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 38751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.862597 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38751 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 38773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.862597 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38773 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 39042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.862597 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39042 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 38991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.862597 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38991 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 39012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.862597 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39012 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 38800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.862597 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38800 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 39013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.862597 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39013 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 38817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.862597 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38817 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 38956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.862597 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38956 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 38750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.862597 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38750 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 39020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.862597 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39020 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 39034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.862597 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39034 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00013576291 2547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.862592 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2547 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00010109855 48321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.862577 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48321 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00006582358 2885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862543 2.16886 16.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2885 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582358 CCMSLIB00005736064 70963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862533 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70963 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00003137232 61977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.862478 5.44717 6.0 0.0009918213 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61977 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1 60184 3 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00010122665 73332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.862474 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73332 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00016338934 38035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.862392 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38035 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 38243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.862392 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38243 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 46788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862392 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46788 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 46527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862392 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46527 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 38091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.862392 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38091 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 46432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862392 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46432 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 38238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.862392 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38238 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 46781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862392 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46781 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00006680044 2938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.86239 0.0 17.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2938 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00010114531 84672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862353 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84672 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005766958 12146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862347 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12146 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00000568986 12673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862304 0.0 6.0 0.0 194.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12673 1 MoNA:898954 Methylenedioxymethamphetamine LC-ESI qTof Isolated MoNA MoNA M+H 194.118 193.11 1 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 3 Positive MONA 194.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H15NO2 SHXWCVYOXRDMCX-UHFFFAOYSA-N SHXWCVYOXRDMCX Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000568986 CCMSLIB00005732364 12924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862304 0.0 6.0 0.0 194.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12924 1 Massbank:EQ361301 3,4-Methylenedioxy-N-methylamphetamine (MDMA)|N-Methyl-3,4-methylenedioxyamphetamine|1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine ESI Hybrid FT Isolated Massbank Massbank M+H 194.118 0.0 1 42542-10-9 CC(CC1=CC2=C(C=C1)OCO2)NC 1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 3 Positive MASSBANK 194.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H15NO2 SHXWCVYOXRDMCX-UHFFFAOYSA-N SHXWCVYOXRDMCX Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732364 CCMSLIB00000568986 12875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862304 0.0 6.0 0.0 194.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12875 1 MoNA:898954 Methylenedioxymethamphetamine LC-ESI qTof Isolated MoNA MoNA M+H 194.118 193.11 1 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 3 Positive MONA 194.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H15NO2 SHXWCVYOXRDMCX-UHFFFAOYSA-N SHXWCVYOXRDMCX Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000568986 CCMSLIB00000568986 12703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862304 0.0 6.0 0.0 194.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12703 1 MoNA:898954 Methylenedioxymethamphetamine LC-ESI qTof Isolated MoNA MoNA M+H 194.118 193.11 1 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 3 Positive MONA 194.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H15NO2 SHXWCVYOXRDMCX-UHFFFAOYSA-N SHXWCVYOXRDMCX Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000568986 CCMSLIB00005435524 74241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862289 2.24641 16.0 0.0010070801 448.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74241 1 glycohyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 32747-08-03 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435524 CCMSLIB00005465538 79876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862283 0.0 14.0 0.0 482.293 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79876 1 """2-((4R)-4-((3R,5R,6S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 482.293 499.297 1 [H][C@@]12C[C@H](O)[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1""" 1 Positive BILELIB19 482.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465538 CCMSLIB00000567923 7217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862276 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7217 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00006582293 22969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862274 5.39504 13.0 0.0029907227 554.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22969 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582293 CCMSLIB00006122424 20130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862264 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20130 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 19723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862264 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19723 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 19849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862264 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19849 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 20065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862264 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20065 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 19636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862264 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19636 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 19974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862264 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19974 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 19532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862264 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19532 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 20198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862264 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20198 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 19589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862264 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19589 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00011432509 67923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862235 1.64543 21.0 0.0009765625 593.501 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67923 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00010114531 79361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862205 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79361 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00013015818 5544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862154 0.0 9.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5544 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00011432542 62696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.862099 0.0 7.0 0.0 559.372 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62696 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 559.372 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 559.372 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432542 CCMSLIB00013576346 2045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.862088 3.22246 10.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2045 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00006582458 38542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.86205 0.0 13.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38542 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582458 CCMSLIB00006582458 38547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.86205 0.0 13.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38547 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582458 CCMSLIB00006582458 38524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.86205 0.0 13.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38524 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582458 CCMSLIB00005463909 56448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862033 0.0 13.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56448 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005463909 56330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.862033 0.0 13.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56330 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00013583465 12744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.861993 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12744 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00006582270 14525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861979 0.0 11.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14525 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 63843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861979 0.0 11.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63843 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 63845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861979 0.0 11.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63845 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 31774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.861979 0.0 11.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31774 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 14523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861979 0.0 11.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14523 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 31772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.861979 0.0 11.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31772 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582184 43578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.861964 1.92736 9.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43578 1 Tyr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-30(38)34-28(31(39)40)16-20-5-7-21(35)8-6-20)24-9-10-25-23-18-29(37)27-17-22(36)12-14-33(27,3)26(23)13-15-32(24,25)2/h5-8,19,22-29,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 JCVJAOJXYPLYNK-FWTLTIHGSA-N JCVJAOJXYPLYNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582184 CCMSLIB00010114338 7243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861952 0.0 8.0 0.0 265.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7243 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1 CCCCCCCCC=CCCCCCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" 3 Positive BERKELEY-LAB 265.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-UHFFFAOYSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114338 CCMSLIB00010114338 7238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861952 0.0 8.0 0.0 265.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7238 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1 CCCCCCCCC=CCCCCCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" 3 Positive BERKELEY-LAB 265.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-UHFFFAOYSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114338 CCMSLIB00013639802 37311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.861943 1.59779 6.0 0.0009765625 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37311 1 Hesperidin_40EV ESI qTof Commercial Axel_Marchal TE_MLS M+H 611.197 610.56 1 520-26-3 O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O)=CC2O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 1 Positive WINE-DB-QTOF 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639802 CCMSLIB00011432509 35277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861921 0.0 19.0 0.0 593.5 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35277 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00016212467 22686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.861858 0.0 10.0 0.0 425.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22686 1 trans-cinnamic-acid_cinchonine [CCS=210.4109344482422] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 425.223 424.215 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/c1ccccc1)c1ccnc2ccccc12 InChI=1S/C28H28N2O2/c1-2-21-19-30-17-15-22(21)18-26(30)28(24-14-16-29-25-11-7-6-10-23(24)25)32-27(31)13-12-20-8-4-3-5-9-20/h2-14,16,21-22,26,28H,1,15,17-19H2/b13-12+/t21-,22-,26-,28-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 425.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28N2O2 YYSHDILSTXGBCT-YXFOYPEUSA-N YYSHDILSTXGBCT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212467 CCMSLIB00016212467 25215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861858 0.0 10.0 0.0 425.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25215 1 trans-cinnamic-acid_cinchonine [CCS=210.4109344482422] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 425.223 424.215 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/c1ccccc1)c1ccnc2ccccc12 InChI=1S/C28H28N2O2/c1-2-21-19-30-17-15-22(21)18-26(30)28(24-14-16-29-25-11-7-6-10-23(24)25)32-27(31)13-12-20-8-4-3-5-9-20/h2-14,16,21-22,26,28H,1,15,17-19H2/b13-12+/t21-,22-,26-,28-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 425.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28N2O2 YYSHDILSTXGBCT-YXFOYPEUSA-N YYSHDILSTXGBCT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212467 CCMSLIB00006122424 10838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861849 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10838 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 10704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861849 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10704 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 10641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861849 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10641 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 10613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861849 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10613 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 10797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861849 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10797 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 10861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861849 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10861 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 10762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861849 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10762 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 10657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861849 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10657 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 10889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861849 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10889 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00010114531 64876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.861831 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64876 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00010104865 88027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.861757 0.0 13.0 0.0 405.227 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88027 1 50-03-3 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 405.227 0.0 1 CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C """InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1""" 3 Positive BERKELEY-LAB 405.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H32O6 ALEXXDVDDISNDU-UHFFFAOYSA-N ALEXXDVDDISNDU Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104865 CCMSLIB00003138970 64902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861669 0.0 10.0 0.0 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64902 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00006582230 63481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861659 2.03719 13.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63481 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582230 CCMSLIB00006377696 70449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.861658 0.0 12.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70449 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377696 CCMSLIB00005465758 79013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.861656 2.61621 13.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79013 1 """(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UXWVVXDJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465758 CCMSLIB00006122424 4707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861644 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4707 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 4520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861644 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4520 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 4228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861644 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4228 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 4411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861644 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4411 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 4286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861644 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4286 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 4762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861644 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4762 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 4323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861644 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4323 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 4619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861644 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4619 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 4824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861644 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4824 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00010114531 71618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.861635 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71618 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00013576357 32112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.861623 1.69775 7.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32112 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013940614 23509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.861566 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23509 1 """2,4,6-Tri-tert-butylphenol_CE15""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940614 CCMSLIB00016340782 86803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.861454 2.56702 6.0 0.0010070801 392.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86803 1 Candidate Leucine-C18:3 (delta mass:260.2136) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 392.315 392.315 0 CCCCCCCCCCCC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C24H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h14-19,21-22H,4-13,20H2,1-3H3,(H,25,26)(H,27,28) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 392.315 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H41NO3 KLGFNHYJVQYZTR-UHFFFAOYSA-N KLGFNHYJVQYZTR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340782 CCMSLIB00016340782 6215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.861454 2.56702 6.0 0.0010070801 392.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6215 1 Candidate Leucine-C18:3 (delta mass:260.2136) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 392.315 392.315 0 CCCCCCCCCCCC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C24H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h14-19,21-22H,4-13,20H2,1-3H3,(H,25,26)(H,27,28) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 392.315 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H41NO3 KLGFNHYJVQYZTR-UHFFFAOYSA-N KLGFNHYJVQYZTR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340782 CCMSLIB00016340782 86771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.861454 2.56702 6.0 0.0010070801 392.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86771 1 Candidate Leucine-C18:3 (delta mass:260.2136) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 392.315 392.315 0 CCCCCCCCCCCC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C24H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h14-19,21-22H,4-13,20H2,1-3H3,(H,25,26)(H,27,28) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 392.315 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H41NO3 KLGFNHYJVQYZTR-UHFFFAOYSA-N KLGFNHYJVQYZTR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340782 CCMSLIB00016340782 5838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.861454 2.56702 6.0 0.0010070801 392.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5838 1 Candidate Leucine-C18:3 (delta mass:260.2136) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 392.315 392.315 0 CCCCCCCCCCCC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C24H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h14-19,21-22H,4-13,20H2,1-3H3,(H,25,26)(H,27,28) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 392.315 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H41NO3 KLGFNHYJVQYZTR-UHFFFAOYSA-N KLGFNHYJVQYZTR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340782 CCMSLIB00016340782 6485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.861454 2.56702 6.0 0.0010070801 392.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6485 1 Candidate Leucine-C18:3 (delta mass:260.2136) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 392.315 392.315 0 CCCCCCCCCCCC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C24H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h14-19,21-22H,4-13,20H2,1-3H3,(H,25,26)(H,27,28) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 392.315 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H41NO3 KLGFNHYJVQYZTR-UHFFFAOYSA-N KLGFNHYJVQYZTR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340782 CCMSLIB00016340782 86207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.861454 2.56702 6.0 0.0010070801 392.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86207 1 Candidate Leucine-C18:3 (delta mass:260.2136) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 392.315 392.315 0 CCCCCCCCCCCC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C24H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h14-19,21-22H,4-13,20H2,1-3H3,(H,25,26)(H,27,28) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 392.315 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H41NO3 KLGFNHYJVQYZTR-UHFFFAOYSA-N KLGFNHYJVQYZTR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340782 CCMSLIB00016340782 6240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.861454 2.56702 6.0 0.0010070801 392.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6240 1 Candidate Leucine-C18:3 (delta mass:260.2136) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 392.315 392.315 0 CCCCCCCCCCCC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C24H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h14-19,21-22H,4-13,20H2,1-3H3,(H,25,26)(H,27,28) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 392.315 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H41NO3 KLGFNHYJVQYZTR-UHFFFAOYSA-N KLGFNHYJVQYZTR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340782 CCMSLIB00005465738 35217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861445 0.0 14.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35217 1 """(4R)-4-((3R,5S,7R,8R,9S,10S,13S,14S,16R)-3,7,16-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 [H][C@@]1([C@H](O)C[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 PFMAXGIVRQIQPX-JSFQCDATSA-N PFMAXGIVRQIQPX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465738 CCMSLIB00006582130 18488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861435 0.0 18.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18488 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582130 CCMSLIB00016341076 68940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.861411 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68940 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 30338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861411 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30338 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 30359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861411 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30359 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 30566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861411 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30566 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 30545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861411 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30545 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 30333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861411 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30333 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 30626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861411 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30626 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 68770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.861411 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68770 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 68904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.861411 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68904 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00010114531 87967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.861409 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87967 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006114412 5318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.861368 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5318 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005733063 2790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.861356 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2790 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00006679010 70854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.86134 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70854 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00006581996 78645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.861333 5.53494 14.0 0.0029907227 540.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78645 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006582049 60721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861328 5.89446 12.0 0.0029907227 507.382 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60721 1 Ornithine-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-YPGVXHCWSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582049 CCMSLIB00006582049 60785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861328 5.89446 12.0 0.0029907227 507.382 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60785 1 Ornithine-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-YPGVXHCWSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582049 CCMSLIB00013641423 6150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.861176 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6150 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 46120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.861176 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46120 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013576291 24062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.861081 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24062 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005467946 26017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.861081 3.51906 11.0 0.0020141602 572.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26017 1 Tyrosocholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 572.358 0.0 1 [H][C]12[CH](O)C[CH]3C[CH](O)CC[C]3(C)[CH]1C[CH](O)[C]4(C)[CH]2CC[CH]4[CH](CCC(NC(CC5=CC=C(O)C=C5)C(O)=O)=O)C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41) 3 Positive GNPS-LIBRARY 572.358 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H49NO7 UTTBUMIEHWNKLK-UHFFFAOYSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467946 CCMSLIB00006582747 84329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.86106 3.7318 13.0 0.001953125 523.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84329 1 Ornithine-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582747 CCMSLIB00006582747 84371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.86106 3.7318 13.0 0.001953125 523.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84371 1 Ornithine-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582747 CCMSLIB00013576709 44221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.861026 3.22245 11.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44221 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.05 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576709 CCMSLIB00013576281 50012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.86101 3.57617 6.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50012 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576281 CCMSLIB00003137477 55054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.860985 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55054 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00006582468 80931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.86095 1.9834 21.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80931 1 Val-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)9-6-17(3)20-7-8-21-19-15-24(32)23-14-18(31)10-12-29(23,5)22(19)11-13-28(20,21)4/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,26?,28-,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 STPSGKIPCULXDW-RZUWVZROSA-N STPSGKIPCULXDW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582468 CCMSLIB00011432666 37103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.860948 1.68553 11.0 0.0009765625 579.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37103 1 Trp-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O5/c1-20(8-13-32(40)37-30(33(41)42)16-21-19-36-29-7-5-4-6-24(21)29)26-11-12-27-25-10-9-22-17-23(38)14-15-34(22,2)28(25)18-31(39)35(26,27)3/h4-7,19-20,22-23,25-28,30-31,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22-,23-,25+,26-,27+,28+,30+,31+,34+,35-/m1/s1 1 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O5 LXYFNICVBDMTSH-SFOVIOFSSA-N LXYFNICVBDMTSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432666 CCMSLIB00005736064 55588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860936 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55588 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00006582193 56027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860928 1.7775 13.0 0.0009765625 549.402 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56027 1 Arg-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-QCFKXZTJSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582193 CCMSLIB00006582193 56734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.860928 1.7775 13.0 0.0009765625 549.402 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56734 1 Arg-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-QCFKXZTJSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582193 CCMSLIB00010114531 16954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.860918 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16954 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006582135 17024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860905 2.25638 12.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17024 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00003139536 75214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.860878 4.25386 12.0 0.0019836426 466.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75214 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1 475310 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 3 Positive GNPS-NIST14-MATCHES 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139536 CCMSLIB00005465258 80456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.860858 0.0 18.0 0.0 506.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80456 1 """((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-L-aspartic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 506.311 523.315 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)C """InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 506.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465258 CCMSLIB00010114531 83788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860836 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83788 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006431190 6781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860671 16.54206 6.0 0.0079956055 483.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6781 1 (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(pyridin-2-ylmethyl)pentanamide ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 483.35 482.351 1 O=C(NCC1=NC=CC=C1)CCC(C)C2CCC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C InChI=1S/C30H46N2O3/c1-19(7-12-28(35)32-18-21-6-4-5-15-31-21)24-10-11-25-23-9-8-20-16-22(33)13-14-29(20,2)26(23)17-27(34)30(24,25)3/h4-6,15,19-20,22-27,33-34H,7-14,16-18H2,1-3H3,(H,32,35) 1 Positive BMDMS-NP 483.35 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H46N2O3 MQDDJIPAADLFAB-UHFFFAOYSA-N MQDDJIPAADLFAB Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006431190 CCMSLIB00016341076 32152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860644 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32152 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 75978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.860644 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75978 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 31900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860644 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31900 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 31904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860644 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31904 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 32077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860644 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32077 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 31924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860644 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31924 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 75872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.860644 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75872 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 32097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860644 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32097 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 76009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.860644 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76009 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00005464886 79907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.860641 0.0 16.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79907 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-KRHHAYMPSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464886 CCMSLIB00013576291 21747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.860574 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21747 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 21727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.860574 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21727 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 33961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.860574 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33961 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 33955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.860574 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33955 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006114412 62841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.860534 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62841 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016339598 80210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.860373 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80210 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 80362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.860373 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80362 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 18736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.860373 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18736 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 80019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.860373 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80019 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 19012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.860373 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19012 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 18395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.860373 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18395 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00005736064 54703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8603 3.47226 12.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54703 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00010114531 28666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860299 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28666 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006680045 55988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860284 2.16859 13.0 0.0009765625 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55988 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037271 M+H 450.321 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1""" 3 positive MONA 450.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680045 CCMSLIB00006680045 56711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.860284 2.16859 13.0 0.0009765625 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56711 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037271 M+H 450.321 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1""" 3 positive MONA 450.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680045 CCMSLIB00016211607 64604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.860251 4.3988 6.0 0.0010070801 228.943 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64604 1 3-bromo-4-aminothieno[3,2-C]pyridine [CCS=135.06982421875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 228.944 227.936 1 Nc1nccc2scc(Br)c12 InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) 1 Positive GNPS-ION-MOBILITY-LIBRARY 228.944 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H5BrN2S NRVPVUKWJYSNTO-UHFFFAOYSA-N NRVPVUKWJYSNTO mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211607 CCMSLIB00016211607 36578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.860251 4.3988 6.0 0.0010070801 228.943 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36578 1 3-bromo-4-aminothieno[3,2-C]pyridine [CCS=135.06982421875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 228.944 227.936 1 Nc1nccc2scc(Br)c12 InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) 1 Positive GNPS-ION-MOBILITY-LIBRARY 228.944 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H5BrN2S NRVPVUKWJYSNTO-UHFFFAOYSA-N NRVPVUKWJYSNTO mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211607 CCMSLIB00005788126 8559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860221 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8559 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00011432765 6846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.860188 1.70314 10.0 0.0009765625 573.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6846 1 Tyr-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27+,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432765 CCMSLIB00010011010 63105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.860107 30.49727 10.0 0.014984131 491.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63105 1 Trp-C20:4 ESI qTof Crude Dorrestein Emily Gentry M+H 491.327 490.32 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCC=CCC=CCC=CCC=CCCCCC InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h6-7,9-10,12-13,15-16,19-22,25,29,32H,2-5,8,11,14,17-18,23-24H2,1H3,(H,33,34)(H,35,36) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 491.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H42N2O3 NHJHKGJPVQFCSJ-UHFFFAOYSA-N NHJHKGJPVQFCSJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011010 CCMSLIB00010114531 27093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.860061 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27093 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00003136619 58926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.860051 12.8427 8.0 0.0039978027 311.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58926 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00000567923 489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.860023 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_489 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00010113456 15694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.860014 3.71334 9.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_15694 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00013576350 56651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.86 0.98701 11.0 0.0009765625 989.419 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56651 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00006582722 67876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859995 1.87175 14.0 0.0010375977 554.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67876 1 Tyr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582722 CCMSLIB00005465631 30212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859993 0.0 14.0 0.0 466.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30212 1 """2-((3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 466.262 501.276 1 [H][C@@]12[C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(NCCS(=O)(O)=O)=O)C """InChI=1S/C25H43NO7S/c1-14(10-22(30)26-8-9-34(31,32)33)17-4-5-18-23-19(13-21(29)25(17,18)3)24(2)7-6-16(27)11-15(24)12-20(23)28/h14-21,23,27-29H,4-13H2,1-3H3,(H,26,30)(H,31,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 466.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H43NO7S FLCYLDUFOVBENV-SRNOMOOLSA-N FLCYLDUFOVBENV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465631 CCMSLIB00012176430 82179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859942 5.32974 6.0 0.0009918213 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82179 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00005726278 55696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.859924 2.71211 6.0 0.0010070801 371.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55696 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726278 CCMSLIB00005726278 55698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.859924 2.71211 6.0 0.0010070801 371.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55698 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726278 CCMSLIB00005726278 27434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.859924 2.71211 6.0 0.0010070801 371.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27434 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726278 CCMSLIB00005726278 27583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.859924 2.71211 6.0 0.0010070801 371.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27583 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726278 CCMSLIB00005726278 27735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.859924 2.71211 6.0 0.0010070801 371.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27735 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726278 CCMSLIB00005726278 27730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.859924 2.71211 6.0 0.0010070801 371.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27730 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726278 CCMSLIB00013576260 65527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.85992 4.61517 8.0 0.0010070801 218.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65527 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00010108683 7150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859877 11.27516 14.0 0.0040283203 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7150 1 Arachidic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+2Na 357.274 0.0 1 CCCCCCCCCCCCCCCCCCCC(=O)O """InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)""" 3 Positive BERKELEY-LAB 357.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H40O2 VKOBVWXKNCXXDE-UHFFFAOYSA-N VKOBVWXKNCXXDE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108683 CCMSLIB00005464535 25148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.85985 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25148 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005464861 63807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859827 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63807 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464861 CCMSLIB00005762905 35702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.85982 0.0 6.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35702 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 3 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00016339611 86596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86596 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 87160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87160 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 86543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86543 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 86524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86524 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 86628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86628 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 86836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86836 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 86760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86760 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 6102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6102 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 86576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86576 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 87167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87167 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 86854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86854 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 86747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86747 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 6120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6120 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 6072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6072 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 6195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6195 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 87159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87159 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 6089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6089 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 6059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6059 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 6265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6265 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 6162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6162 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 86688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86688 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 6205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.859808 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6205 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016343993 3724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859784 0.0 8.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3724 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 3883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859784 0.0 8.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3883 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 3947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859784 0.0 8.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3947 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 3533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859784 0.0 8.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3533 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00006679010 86789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859701 0.0 9.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86789 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016212213 47876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.859679 2.27696 18.0 0.0010070801 442.291 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47876 1 1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_2,3-dimethylbutyric-acid_Ornithine [CCS=204.9739532470703] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 442.292 441.284 1 CC(C)C(C)C(=O)NCCC[C@H](NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)O InChI=1S/C22H39N3O6/c1-14(2)15(3)18(26)23-11-7-10-17(20(28)29)24-19(27)16-9-8-12-25(13-16)21(30)31-22(4,5)6/h14-17H,7-13H2,1-6H3,(H,23,26)(H,24,27)(H,28,29)/t15?,16?,17-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 442.292 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H39N3O6 TUXRXNRLQQHIDE-JCYILVPMSA-N TUXRXNRLQQHIDE Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212213 CCMSLIB00016212213 47685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.859679 2.27696 18.0 0.0010070801 442.291 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47685 1 1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_2,3-dimethylbutyric-acid_Ornithine [CCS=204.9739532470703] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 442.292 441.284 1 CC(C)C(C)C(=O)NCCC[C@H](NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)O InChI=1S/C22H39N3O6/c1-14(2)15(3)18(26)23-11-7-10-17(20(28)29)24-19(27)16-9-8-12-25(13-16)21(30)31-22(4,5)6/h14-17H,7-13H2,1-6H3,(H,23,26)(H,24,27)(H,28,29)/t15?,16?,17-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 442.292 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H39N3O6 TUXRXNRLQQHIDE-JCYILVPMSA-N TUXRXNRLQQHIDE Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212213 CCMSLIB00013576291 15318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859667 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15318 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013641423 81580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859657 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81580 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013015818 2596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.859626 0.0 9.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2596 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00013940615 70964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859622 0.0 7.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70964 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00006582270 84200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859501 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84200 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 84197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859501 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84197 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 84188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859501 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84188 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 84780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859501 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84780 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 84783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859501 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84783 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 84194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859501 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84194 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 84777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859501 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84777 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582270 84191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859501 1.81723 12.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84191 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00006582367 4876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859399 1.98117 14.0 0.0010070801 508.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4876 1 Asp-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO7/c1-15(4-9-24(32)29-22(26(35)36)14-25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-27(16,2)21(18)13-23(31)28(19,20)3/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 KRXFBWAVDGDSRN-NNXRQJHTSA-N KRXFBWAVDGDSRN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582367 CCMSLIB00016339598 29572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.859395 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29572 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 68340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.859395 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68340 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 29348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.859395 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29348 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 68462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.859395 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68462 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 68188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.859395 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68188 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 29067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.859395 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29067 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00003135336 4155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.859368 3.4358 7.0 0.0010070801 293.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4155 1 Spectral Match to PyroGlu-Tyr from NIST14 ESI Q-TOF Isolated Data from System Wide MS course Data deposited by daniel M+H 293.114 0.0 1 3 Positive GNPS-NIST14-MATCHES 293.114 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135336 CCMSLIB00005465717 32837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.85934 2.95086 12.0 0.0010070801 341.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32837 1 """(R)-4-((3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 341.284 376.298 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 341.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-WFVDQZAMSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465717 CCMSLIB00005465616 71697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859329 0.0 18.0 0.0 484.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71697 1 """2-((4R)-4-((5S,9S,10S,12R,13R,14S,17R)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 484.309 483.302 1 [H][C@@]12CC[C@]3([H])CCCC[C@]3(C)[C@H]1C[C@@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO5S/c1-17(7-12-24(29)27-14-15-33(30,31)32)20-10-11-21-19-9-8-18-6-4-5-13-25(18,2)22(19)16-23(28)26(20,21)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18+,19+,20-,21+,22+,23-,25+,26-/m1/s1""" 1 Positive BILELIB19 484.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S JTTGPCRBDUOCGG-NMRNMTQVSA-N JTTGPCRBDUOCGG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465616 CCMSLIB00006582292 56860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.859318 1.81285 12.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56860 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 56194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859318 1.81285 12.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56194 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582498 60709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859315 1.86246 12.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60709 1 Met-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582498 CCMSLIB00010110864 17103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859295 0.0 6.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17103 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00013576590 9713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.859292 1.63871 7.0 0.0010375977 633.179 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9713 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576590 CCMSLIB00011432456 62747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859253 2.16405 17.0 0.0010070801 465.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62747 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00011432464 25712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.859251 3.64089 23.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25712 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 25582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.859251 3.64089 23.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25582 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 25977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.859251 3.64089 23.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25977 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 26218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.859251 3.64089 23.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26218 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00013576230 44464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.859213 0.0 10.0 0.0 633.178 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44464 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576230 CCMSLIB00010114531 17696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859188 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17696 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00010114531 43689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859168 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43689 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00010114531 26850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859167 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26850 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006582004 67863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859137 1.98891 15.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67863 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582004 CCMSLIB00010114531 55198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.859111 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55198 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006118584 48439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.859073 4.40494 16.0 0.0019836426 450.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48439 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118584 CCMSLIB00005464463 32866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.859055 3.67424 10.0 0.0010070801 274.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32866 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00005464463 32885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.859055 3.67424 10.0 0.0010070801 274.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32885 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00006582173 3317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859051 2.1123 14.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3317 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582173 CCMSLIB00013576791 54548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.859013 0.0 7.0 0.0 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54548 1 Advantame (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.195 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576791 CCMSLIB00011432511 33181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.859003 3.90202 13.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33181 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 508.363 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432511 CCMSLIB00006115575 64069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858989 0.0 12.0 0.0 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64069 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115575 CCMSLIB00006115575 8266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.858989 0.0 12.0 0.0 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8266 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115575 CCMSLIB00016340981 47158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.858982 2.52841 8.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47158 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00016340981 29472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858982 2.52841 8.0 0.0010070801 398.305 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29472 1 Candidate Tyramine-C18:3 (delta mass:260.2143) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 398.306 398.306 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h12-21,28H,2-11,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 398.306 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H39NO2 PDYATYBMDOMMNW-UHFFFAOYSA-N PDYATYBMDOMMNW Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340981 CCMSLIB00005463904 78073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858977 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78073 1 CHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 391.284 408.288 1 81-25-4 221493.0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463904 CCMSLIB00006582401 19531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858917 0.0 16.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19531 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00005464709 30674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858819 2.70312 14.0 0.0009765625 361.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30674 1 """(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C[C@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-21(26)27)16-4-5-17-15-12-20(25)19-11-14(24)6-8-23(19,3)18(15)7-9-22(16,17)2/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15+,16-,17+,18+,19+,20+,22-,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 ZBAVIUQLFUYWMT-NNUWNQTCSA-N ZBAVIUQLFUYWMT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464709 CCMSLIB00016211607 29722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.858802 4.3988 6.0 0.0010070801 228.943 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29722 1 3-bromo-4-aminothieno[3,2-C]pyridine [CCS=135.06982421875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 228.944 227.936 1 Nc1nccc2scc(Br)c12 InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) 1 Positive GNPS-ION-MOBILITY-LIBRARY 228.944 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H5BrN2S NRVPVUKWJYSNTO-UHFFFAOYSA-N NRVPVUKWJYSNTO mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211607 CCMSLIB00006582507 3338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858752 2.05379 17.0 0.0010070801 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3338 1 Pro-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582507 CCMSLIB00000567923 23508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.858752 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23508 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00010114531 10168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.858748 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10168 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00013576591 20557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.858715 1.55448 11.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20557 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00006370342 23454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.858702 9.87005 6.0 0.0029907227 303.013 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23454 1 Ellagic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.01 302.006 1 O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23 InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H 1 Positive BMDMS-NP 303.01 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H6O8 AFSDNFLWKVMVRB-UHFFFAOYSA-N AFSDNFLWKVMVRB Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Phenolic acids (C6-C1) Gallotannins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006370342 CCMSLIB00005766958 24064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.858678 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24064 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010122200 171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.858665 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_171 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122200 CCMSLIB00005465566 25490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858653 1.97341 11.0 0.0010070801 510.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25490 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 510.324 527.328 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCC(C)(C)S(=O)(O)=O)=O)C """InChI=1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 510.324 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H49NO6S UXAHTIGXQXJADE-VHDFTFQCSA-N UXAHTIGXQXJADE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465566 CCMSLIB00000567923 28701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.858637 3.47226 10.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28701 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00006582604 49254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.858624 1.92736 10.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49254 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582604 CCMSLIB00006683511 7181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.858601 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7181 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00006683511 6578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858601 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6578 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00006683511 6537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858601 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6537 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00005465231 22970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858597 0.0 12.0 0.0 536.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22970 1 """((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)tyrosine""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 536.337 571.351 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NC(CC5=CC=C(O)C=C5)C(O)=O)=O)C """InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1""" 1 Positive BILELIB19 536.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-ISIQQCDBSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465231 CCMSLIB00003137867 63377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858583 2.73334 12.0 0.0009765625 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63377 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137867 CCMSLIB00003137867 63192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858583 2.73334 12.0 0.0009765625 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63192 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137867 CCMSLIB00006582344 2607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.858561 2.11422 13.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2607 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582344 CCMSLIB00006582045 84799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858536 1.87298 8.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84799 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582045 CCMSLIB00006582045 84802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858536 1.87298 8.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84802 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582045 CCMSLIB00006582045 84796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858536 1.87298 8.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84796 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582045 CCMSLIB00005465599 71703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.858524 2.15974 16.0 0.0010070801 466.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71703 1 """2-((4R)-4-((5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 466.298 483.302 1 [H][C@@]12CC[C@]3([H])CCCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO5S/c1-17(7-12-24(29)27-14-15-33(30,31)32)20-10-11-21-19-9-8-18-6-4-5-13-25(18,2)22(19)16-23(28)26(20,21)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18+,19+,20-,21+,22+,23+,25+,26-/m1/s1""" 1 Positive BILELIB19 466.298 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S JTTGPCRBDUOCGG-DCYUTMKDSA-N JTTGPCRBDUOCGG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465599 CCMSLIB00010010612 34161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.858501 0.0 9.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34161 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00010010612 40179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.858501 0.0 9.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40179 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00012791877 65118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.858495 0.0 6.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65118 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 65175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.858495 0.0 6.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65175 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 65141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.858495 0.0 6.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65141 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00003139133 31463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.858449 0.0 13.0 0.0 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31463 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00016212239 9560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.858406 0.0 7.0 0.0 366.162 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9560 1 quinaldic-acid_fluorobenzoic-acid_putrescine [CCS=190.4728546142578] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 366.162 365.154 1 O=C(NCCCCNC(=O)c1ccccc1F)c1ccc2ccccc2n1 InChI=1S/C21H20FN3O2/c22-17-9-3-2-8-16(17)20(26)23-13-5-6-14-24-21(27)19-12-11-15-7-1-4-10-18(15)25-19/h1-4,7-12H,5-6,13-14H2,(H,23,26)(H,24,27) 1 Positive GNPS-ION-MOBILITY-LIBRARY 366.162 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20FN3O2 ANTLSJCOEMTOBA-UHFFFAOYSA-N ANTLSJCOEMTOBA Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212239 CCMSLIB00011432527 23498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858404 0.0 8.0 0.0 568.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23498 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 568.336 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 568.336 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432527 CCMSLIB00005731255 72820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.858353 3.47226 10.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72820 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731255 CCMSLIB00012728788 5630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858331 3.82575 8.0 0.0010070801 263.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5630 1 """2,4,6-Tri-tert-butylphenol""" ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O PFEFOYRSMXVNEL-UHFFFAOYSA-N 1 Positive ECRFS_DB 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728788 CCMSLIB00016339614 55596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858282 0.0 7.0 0.0 257.259 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55596 1 Candidate Cadaverine-C10:0 (delta mass:154.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.259 257.259 0 CCCCCCCCCC(=O)NCCCCCN InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-9-12-15(18)17-14-11-8-10-13-16/h2-14,16H2,1H3,(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.259 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H32N2O YLZYMBSROQKDTE-UHFFFAOYSA-N YLZYMBSROQKDTE Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339614 CCMSLIB00016339614 44957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.858282 0.0 7.0 0.0 257.259 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44957 1 Candidate Cadaverine-C10:0 (delta mass:154.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.259 257.259 0 CCCCCCCCCC(=O)NCCCCCN InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-9-12-15(18)17-14-11-8-10-13-16/h2-14,16H2,1H3,(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.259 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H32N2O YLZYMBSROQKDTE-UHFFFAOYSA-N YLZYMBSROQKDTE Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339614 CCMSLIB00016339614 44964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.858282 0.0 7.0 0.0 257.259 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44964 1 Candidate Cadaverine-C10:0 (delta mass:154.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.259 257.259 0 CCCCCCCCCC(=O)NCCCCCN InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-9-12-15(18)17-14-11-8-10-13-16/h2-14,16H2,1H3,(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.259 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H32N2O YLZYMBSROQKDTE-UHFFFAOYSA-N YLZYMBSROQKDTE Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339614 CCMSLIB00006582344 35697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858253 2.11422 13.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35697 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582344 CCMSLIB00006582344 35710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858253 2.11422 13.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35710 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582344 CCMSLIB00006582344 35715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858253 2.11422 13.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35715 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582344 CCMSLIB00010123831 87000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858191 0.0 6.0 0.0 171.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87000 1 10-Hydroxydecanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.138 0.0 1 O=C(O)CCCCCCCCCO """InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)""" 3 Positive BERKELEY-LAB 171.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H20O3 YJCJVMMDTBEITC-UHFFFAOYSA-N YJCJVMMDTBEITC Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123831 CCMSLIB00010013000 86240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.858173 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86240 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 86203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.858173 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86203 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 86307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.858173 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86307 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 86255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.858173 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86255 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 86170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.858173 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86170 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 48031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858173 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48031 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 48399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858173 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48399 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 48427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858173 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48427 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 48354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858173 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48354 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 48374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858173 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48374 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00006680050 62469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.858135 0.0 15.0 0.0 405.227 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62469 1 CORTISOL 21-ACETIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038647 M+H 405.227 0.0 1 CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](C[C@@]21C)O)O """InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1""" 3 positive MONA 405.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H32O6 ALEXXDVDDISNDU-JZYPGELDSA-N ALEXXDVDDISNDU Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680050 CCMSLIB00010120210 62303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858135 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62303 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00013576291 64118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.858115 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64118 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00011432553 17389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.858086 3.62023 12.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17389 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432553 CCMSLIB00006122424 59403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858085 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59403 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 59339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858085 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59339 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 59279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858085 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59279 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00016211607 87371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.858062 4.3988 6.0 0.0010070801 228.943 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87371 1 3-bromo-4-aminothieno[3,2-C]pyridine [CCS=135.06982421875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 228.944 227.936 1 Nc1nccc2scc(Br)c12 InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) 1 Positive GNPS-ION-MOBILITY-LIBRARY 228.944 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H5BrN2S NRVPVUKWJYSNTO-UHFFFAOYSA-N NRVPVUKWJYSNTO mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211607 CCMSLIB00006582052 81978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858054 3.85591 8.0 0.0020141602 522.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81978 1 Phe-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582052 CCMSLIB00006582052 81980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858054 3.85591 8.0 0.0020141602 522.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81980 1 Phe-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582052 CCMSLIB00006582052 81976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858054 3.85591 8.0 0.0020141602 522.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81976 1 Phe-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582052 CCMSLIB00006582052 81973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858054 3.85591 8.0 0.0020141602 522.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81973 1 Phe-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582052 CCMSLIB00006582052 81979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858054 3.85591 8.0 0.0020141602 522.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81979 1 Phe-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582052 CCMSLIB00006582052 81974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.858054 3.85591 8.0 0.0020141602 522.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81974 1 Phe-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582052 CCMSLIB00011432544 17359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.858 3.7318 12.0 0.001953125 523.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17359 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00011432544 17438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.858 3.7318 12.0 0.001953125 523.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17438 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00005788126 39360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857961 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39360 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 38427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.857961 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38427 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 39355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857961 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39355 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 39309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857961 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39309 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 39278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857961 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39278 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 39249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857961 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39249 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 39332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857961 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39332 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 38403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.857961 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38403 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005788126 38433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.857961 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38433 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00012791877 25951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.857937 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25951 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 25963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.857937 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25963 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 25887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.857937 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25887 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00010011512 48055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857916 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48055 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010011512 86334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857916 0.0 6.0 0.0 421.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86334 1 tryptamine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 421.321 420.314 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 421.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H40N2O ULUMAZZUMCAJPY-UHFFFAOYSA-N ULUMAZZUMCAJPY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011512 CCMSLIB00010010612 45822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.85791 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45822 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00010010612 5389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.85791 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5389 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00010114531 33096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857907 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33096 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00000567923 30322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857895 0.0 9.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30322 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00010112819 69978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857886 0.0 16.0 0.0 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69978 1 Deoxycholic acid methyl ester CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 389.305 0.0 1 COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 3 Positive BERKELEY-LAB 389.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O4 ZHUOOEGSSFNTNP-UHFFFAOYSA-N ZHUOOEGSSFNTNP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112819 CCMSLIB00006114412 44734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857884 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44734 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00003139713 22691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.857883 0.0 6.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22691 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139713 CCMSLIB00003139713 22694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.857883 0.0 6.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22694 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139713 CCMSLIB00003139713 22693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.857883 0.0 6.0 0.0 360.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22693 1 Spectral Match to Palatinose from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+NH4 360.15 0.0 1 13718940 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139713 CCMSLIB00010120210 53544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.857868 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53544 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00005720581 5406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.85782 2.57378 6.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5406 1 BIS(2-ETHYLHEXYL)PHTHALATE ESI qTof Commercial Andrew D. Patterson Philip Smith [M+H]+ 391.285 390.277 1 117-81-7 8343 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 1 Positive PSU-MSMLS 391.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720581 CCMSLIB00006582554 31580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857805 1.8659 16.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31580 1 Ornithine-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@@H](CCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-ZAQPMLJDSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582554 CCMSLIB00006582554 31502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857805 1.8659 16.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31502 1 Ornithine-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@@H](CCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-ZAQPMLJDSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582554 CCMSLIB00010114531 17138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857802 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17138 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00010011515 61183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.857798 0.0 10.0 0.0 406.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61183 1 spermidine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011515 CCMSLIB00011432678 35850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857787 1.70618 8.0 0.0009765625 572.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35850 1 Cit-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 572.367 549.378 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NC(NCCC[C@@H](C(O)=O)N)=O)=O)CC[C@@]4([H])[C@]3([H])C[C@H](O)C2C1 InChI=1S/C30H51N3O6/c1-17(6-9-26(36)33-28(39)32-14-4-5-24(31)27(37)38)20-7-8-21-19-16-25(35)23-15-18(34)10-12-30(23,3)22(19)11-13-29(20,21)2/h17-25,34-35H,4-16,31H2,1-3H3,(H,37,38)(H2,32,33,36,39)/t17-,18-,19+,20-,21+,22+,23?,24+,25+,29-,30-/m1/s1 1 Positive BILELIB19 572.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51N3O6 KRSBHLMRTWAXTC-RDCLRRNASA-N KRSBHLMRTWAXTC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432678 CCMSLIB00005463721 62879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857785 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62879 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00013641423 59565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857768 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59565 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00011434988 17298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857757 1.8095 7.0 0.0010375977 573.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17298 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 17292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857757 1.8095 7.0 0.0010375977 573.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17292 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 17302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857757 1.8095 7.0 0.0010375977 573.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17302 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 17294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857757 1.8095 7.0 0.0010375977 573.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17294 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 17295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857757 1.8095 7.0 0.0010375977 573.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17295 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 17299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857757 1.8095 7.0 0.0010375977 573.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17299 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 17296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857757 1.8095 7.0 0.0010375977 573.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17296 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 17300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857757 1.8095 7.0 0.0010375977 573.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17300 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 17303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857757 1.8095 7.0 0.0010375977 573.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17303 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 17293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857757 1.8095 7.0 0.0010375977 573.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17293 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 17297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857757 1.8095 7.0 0.0010375977 573.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17297 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 17301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857757 1.8095 7.0 0.0010375977 573.415 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17301 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011432711 35805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857747 3.62023 11.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35805 1 Tyr-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 556.363 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-30(38)34-28(31(39)40)16-20-5-7-21(35)8-6-20)24-9-10-25-23-18-29(37)27-17-22(36)12-14-33(27,3)26(23)13-15-32(24,25)2/h5-8,19,22-29,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,22-,23+,24-,25+,26+,27+,28+,29+,32-,33-/m1/s1 1 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 JCVJAOJXYPLYNK-FWTLTIHGSA-N JCVJAOJXYPLYNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432711 CCMSLIB00006582762 26020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857737 1.72722 16.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26020 1 Arg-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-23(36)34-22(27(39)40)5-4-14-33-28(31)32)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(35)15-21(30)25(37)26(24)38/h16-22,24-26,35,37-38H,4-15H2,1-3H3,(H,34,36)(H,39,40)(H4,31,32,33)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O6 GQUAMSWEYSBLGB-UPLFVSOVSA-N GQUAMSWEYSBLGB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582762 CCMSLIB00003136744 85590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857733 0.0 15.0 0.0 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85590 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136744 CCMSLIB00010109855 68063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.85772 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68063 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00006582359 21920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.857716 4.51276 13.0 0.0020141602 446.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21920 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582359 CCMSLIB00006582062 63480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857681 0.0 12.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63480 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582062 CCMSLIB00006115571 56710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.857677 2.16859 11.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56710 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115571 CCMSLIB00006115571 55987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857677 2.16859 11.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55987 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115571 CCMSLIB00016211843 25476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.857598 3.93203 6.0 0.0010070801 256.121 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25476 1 2-chloro-6-methyl-nicotinic-acid_cadaverine [CCS=159.96505737304688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.122 255.114 1 Cc1ccc(C(=O)NCCCCCN)c(Cl)n1 InChI=1S/C12H18ClN3O/c1-9-5-6-10(11(13)16-9)12(17)15-8-4-2-3-7-14/h5-6H,2-4,7-8,14H2,1H3,(H,15,17) 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.122 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H18ClN3O CLPRSGASKOBFDQ-UHFFFAOYSA-N CLPRSGASKOBFDQ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211843 CCMSLIB00005465538 16466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.85759 2.08811 13.0 0.0010070801 482.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16466 1 """2-((4R)-4-((3R,5R,6S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 482.293 499.297 1 [H][C@@]12C[C@H](O)[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1""" 1 Positive BILELIB19 482.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465538 CCMSLIB00016212561 71713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857528 0.0 11.0 0.0 427.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71713 1 3-phenylpropionic-acid_cinchonine [CCS=199.15603637695312] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 427.239 426.231 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCc1ccccc1)c1ccnc2ccccc12 InChI=1S/C28H30N2O2/c1-2-21-19-30-17-15-22(21)18-26(30)28(24-14-16-29-25-11-7-6-10-23(24)25)32-27(31)13-12-20-8-4-3-5-9-20/h2-11,14,16,21-22,26,28H,1,12-13,15,17-19H2/t21-,22-,26-,28-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 427.239 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H30N2O2 ZRGHDRJFKKHNKE-FHDYXXQDSA-N ZRGHDRJFKKHNKE Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212561 CCMSLIB00016212561 46095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.857528 0.0 11.0 0.0 427.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46095 1 3-phenylpropionic-acid_cinchonine [CCS=199.15603637695312] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 427.239 426.231 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCc1ccccc1)c1ccnc2ccccc12 InChI=1S/C28H30N2O2/c1-2-21-19-30-17-15-22(21)18-26(30)28(24-14-16-29-25-11-7-6-10-23(24)25)32-27(31)13-12-20-8-4-3-5-9-20/h2-11,14,16,21-22,26,28H,1,12-13,15,17-19H2/t21-,22-,26-,28-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 427.239 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H30N2O2 ZRGHDRJFKKHNKE-FHDYXXQDSA-N ZRGHDRJFKKHNKE Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212561 CCMSLIB00010114531 19946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857478 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19946 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00013940615 56598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857467 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56598 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00005464671 66806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857426 2.73333 12.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66806 1 """(4R)-4-((5S,7R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)CCCC2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-QLEQUTGBSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464671 CCMSLIB00005464671 66671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857426 2.73333 12.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66671 1 """(4R)-4-((5S,7R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)CCCC2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-QLEQUTGBSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464671 CCMSLIB00010010830 19695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.857396 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19695 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 31923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857396 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31923 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 32041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857396 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32041 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 32083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857396 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32083 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 31918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857396 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31918 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 31919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857396 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31919 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 32037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857396 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32037 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 19676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.857396 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19676 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 19660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.857396 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19660 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00005435567 8599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857391 0.0 14.0 0.0 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8599 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 500.304 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 500.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435567 CCMSLIB00006582230 60851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857297 0.0 14.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60851 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582230 CCMSLIB00006582230 60874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857297 0.0 14.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60874 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582230 CCMSLIB00006582230 60879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857297 0.0 14.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60879 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582230 CCMSLIB00006377954 41935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.857272 0.0 10.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41935 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377954 CCMSLIB00000479747 12274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.857261 49.44086 7.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12274 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00004679228 36093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.857245 3.2805 12.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36093 1 Tryptophan Conjugated Muricholic Acid LC-ESI qTof Lysate Wolefsky Vargas M+H 595.374 0.0 1 3 Positive GNPS-LIBRARY 595.374 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004679228 CCMSLIB00004679228 36091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.857245 3.2805 12.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36091 1 Tryptophan Conjugated Muricholic Acid LC-ESI qTof Lysate Wolefsky Vargas M+H 595.374 0.0 1 3 Positive GNPS-LIBRARY 595.374 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004679228 CCMSLIB00004679228 36014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.857245 3.2805 12.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36014 1 Tryptophan Conjugated Muricholic Acid LC-ESI qTof Lysate Wolefsky Vargas M+H 595.374 0.0 1 3 Positive GNPS-LIBRARY 595.374 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004679228 CCMSLIB00011434996 6071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857236 0.0 12.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6071 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 46200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.857236 0.0 12.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46200 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 46231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.857236 0.0 12.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46231 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 46061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.857236 0.0 12.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46061 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00006582217 60784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857198 1.98487 17.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60784 1 Ornithine-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-PVTYGFSNSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582217 CCMSLIB00006582217 60720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857198 1.98487 17.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60720 1 Ornithine-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-PVTYGFSNSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582217 CCMSLIB00006114412 11826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.857188 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11826 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 48508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.857164 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48508 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00012447491 42005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.857092 0.0 6.0 0.0 328.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42005 1 NCGC00385225-01 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 328.118 327.111 1 O=C(/C=C\c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/b10-5-/t16-/m0/s1 LEEDEKWKJVUWGA-AVFOEOQDSA-N 1 Positive MSNLIB-POSITIVE 328.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H17NO5 LEEDEKWKJVUWGA-AVFOEOQDSA-N LEEDEKWKJVUWGA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012447491 CCMSLIB00013576291 79508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857083 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79508 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00011432548 26086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857054 1.8659 13.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26086 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432548 CCMSLIB00011432548 26003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.857054 1.8659 13.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26003 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432548 CCMSLIB00010010798 6243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.857041 2.13655 6.0 0.0010070801 471.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6243 1 Trp-C18:0 ESI qTof Crude Dorrestein Emily Gentry M+H 471.358 470.351 1 CCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C29H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h17-20,23,27,30H,2-16,21-22H2,1H3,(H,31,32)(H,33,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 471.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H46N2O3 QZMGCBALCCFOPR-UHFFFAOYSA-N QZMGCBALCCFOPR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010798 CCMSLIB00010010798 86809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.857041 2.13655 6.0 0.0010070801 471.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86809 1 Trp-C18:0 ESI qTof Crude Dorrestein Emily Gentry M+H 471.358 470.351 1 CCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C29H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h17-20,23,27,30H,2-16,21-22H2,1H3,(H,31,32)(H,33,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 471.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H46N2O3 QZMGCBALCCFOPR-UHFFFAOYSA-N QZMGCBALCCFOPR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010798 CCMSLIB00006680127 64897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.856918 1.83108 18.0 0.0009765625 533.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64897 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 3 positive MONA 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127 CCMSLIB00010114531 48263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856915 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48263 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006582354 56866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.856914 1.9834 18.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56866 1 Val-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-VBPAPOGFSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582354 CCMSLIB00006582354 56201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856914 1.9834 18.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56201 1 Val-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-VBPAPOGFSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582354 CCMSLIB00016225815 55334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856894 5.66562 6.0 0.0019836426 350.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55334 1 69-53-4 [CCS=187.21607971191406] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 350.119 349.112 1 CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 350.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H19N3O4S AVKUERGKIZMTKX-UHFFFAOYSA-N AVKUERGKIZMTKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues β-lactams Penicillins Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016225815 CCMSLIB00006114412 65603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.856878 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65603 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005771501 86628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.856875 0.0 17.0 0.0 540.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86628 1 Massbank: Apramycin ESI qTof Isolated Massbank Massbank M+H 540.288 0.0 1 [H]OC([H])([H])C([H])(O1)C([H])(N([H])[H])C([H])(O[H])C([H])(O[H])C([H])1OC([H])(O2)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O3)C([H])2C([H])([H])C([H])(N([H])[H])C([H])(OC([H])(C([H])(O[H])4)C([H])(N([H])[H])C([H])([H])C([H])(N([H])[H])C([H])(O[H])4)3 1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19?,20-,21-/m1/s1 3 Positive MASSBANK 540.288 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H41N5O11 XZNUGFQTQHRASN-UHFFFAOYSA-N XZNUGFQTQHRASN Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005771501 CCMSLIB00013641423 81779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.85687 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81779 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00012079083 2916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856819 2.10531 16.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2916 1 gamma-aminobutyrodeoxycholic acid (GABA-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079083 CCMSLIB00006582015 56209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856775 1.98103 16.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56209 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 56870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.856775 1.98103 16.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56870 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582745 25 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.856774 1.80733 17.0 0.0009765625 540.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_25 1 Met-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-QYMMXQMOSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582745 CCMSLIB00006581909 23833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.856768 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23833 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00006582109 2933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856757 3.96974 16.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2933 1 Ornithine-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-11-26(34)31-24(27(35)36)5-4-14-30)21-9-10-22-20-8-7-18-15-19(32)12-13-28(18,2)23(20)16-25(33)29(21,22)3/h17-25,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 JIFCZFANTRUDJZ-LSFYHZGBSA-N JIFCZFANTRUDJZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582109 CCMSLIB00006582109 2895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856757 3.96974 16.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2895 1 Ornithine-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-11-26(34)31-24(27(35)36)5-4-14-30)21-9-10-22-20-8-7-18-15-19(32)12-13-28(18,2)23(20)16-25(33)29(21,22)3/h17-25,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 JIFCZFANTRUDJZ-LSFYHZGBSA-N JIFCZFANTRUDJZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582109 CCMSLIB00005464886 5324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.856748 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5324 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-KRHHAYMPSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464886 CCMSLIB00006582469 66628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856742 2.12304 15.0 0.0010070801 474.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66628 1 Val-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 474.357 491.361 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)9-6-17(3)20-7-8-21-19-15-24(32)23-14-18(31)10-12-29(23,5)22(19)11-13-28(20,21)4/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,26?,28-,29-/m1/s1 2 Positive BILELIB19 474.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 STPSGKIPCULXDW-RZUWVZROSA-N STPSGKIPCULXDW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582469 CCMSLIB00010120210 84977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856732 0.0 17.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84977 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00003138970 85732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.856727 0.0 11.0 0.0 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85732 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00010110864 82182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856714 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82182 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00012079088 78696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856711 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78696 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012176429 7824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.856671 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7824 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00010109926 70255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.856605 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70255 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010109855 70706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.856602 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70706 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00006680124 84293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856589 2.29067 16.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84293 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006582177 56174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856497 4.22844 12.0 0.0020141602 476.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56174 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00013015818 82815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.856479 0.0 10.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82815 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00011434779 68274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856478 0.0 9.0 0.0 217.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68274 1 Ornithine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 217.155 216.147 1 CCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C10H20N2O3/c1-2-3-6-9(13)12-8(10(14)15)5-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 217.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N2O3 GBLADYDIKIDUBN-UHFFFAOYSA-N GBLADYDIKIDUBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434779 CCMSLIB00011434779 68174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856478 0.0 9.0 0.0 217.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68174 1 Ornithine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 217.155 216.147 1 CCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C10H20N2O3/c1-2-3-6-9(13)12-8(10(14)15)5-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 217.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N2O3 GBLADYDIKIDUBN-UHFFFAOYSA-N GBLADYDIKIDUBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434779 CCMSLIB00011434779 86019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.856478 0.0 9.0 0.0 217.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86019 1 Ornithine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 217.155 216.147 1 CCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C10H20N2O3/c1-2-3-6-9(13)12-8(10(14)15)5-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 217.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N2O3 GBLADYDIKIDUBN-UHFFFAOYSA-N GBLADYDIKIDUBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434779 CCMSLIB00011434779 85925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.856478 0.0 9.0 0.0 217.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85925 1 Ornithine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 217.155 216.147 1 CCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C10H20N2O3/c1-2-3-6-9(13)12-8(10(14)15)5-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 217.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N2O3 GBLADYDIKIDUBN-UHFFFAOYSA-N GBLADYDIKIDUBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434779 CCMSLIB00011434779 68982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856478 0.0 9.0 0.0 217.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68982 1 Ornithine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 217.155 216.147 1 CCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C10H20N2O3/c1-2-3-6-9(13)12-8(10(14)15)5-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 217.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N2O3 GBLADYDIKIDUBN-UHFFFAOYSA-N GBLADYDIKIDUBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434779 CCMSLIB00011434779 68070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856478 0.0 9.0 0.0 217.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68070 1 Ornithine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 217.155 216.147 1 CCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C10H20N2O3/c1-2-3-6-9(13)12-8(10(14)15)5-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 217.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N2O3 GBLADYDIKIDUBN-UHFFFAOYSA-N GBLADYDIKIDUBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434779 CCMSLIB00011434779 68123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856478 0.0 9.0 0.0 217.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68123 1 Ornithine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 217.155 216.147 1 CCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C10H20N2O3/c1-2-3-6-9(13)12-8(10(14)15)5-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 217.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N2O3 GBLADYDIKIDUBN-UHFFFAOYSA-N GBLADYDIKIDUBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434779 CCMSLIB00011434779 69124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856478 0.0 9.0 0.0 217.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69124 1 Ornithine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 217.155 216.147 1 CCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C10H20N2O3/c1-2-3-6-9(13)12-8(10(14)15)5-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 217.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N2O3 GBLADYDIKIDUBN-UHFFFAOYSA-N GBLADYDIKIDUBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434779 CCMSLIB00011434779 68541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856478 0.0 9.0 0.0 217.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68541 1 Ornithine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 217.155 216.147 1 CCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C10H20N2O3/c1-2-3-6-9(13)12-8(10(14)15)5-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 217.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N2O3 GBLADYDIKIDUBN-UHFFFAOYSA-N GBLADYDIKIDUBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434779 CCMSLIB00011434779 68300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856478 0.0 9.0 0.0 217.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68300 1 Ornithine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 217.155 216.147 1 CCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C10H20N2O3/c1-2-3-6-9(13)12-8(10(14)15)5-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 217.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N2O3 GBLADYDIKIDUBN-UHFFFAOYSA-N GBLADYDIKIDUBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434779 CCMSLIB00011434779 68585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856478 0.0 9.0 0.0 217.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68585 1 Ornithine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 217.155 216.147 1 CCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C10H20N2O3/c1-2-3-6-9(13)12-8(10(14)15)5-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 217.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N2O3 GBLADYDIKIDUBN-UHFFFAOYSA-N GBLADYDIKIDUBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434779 CCMSLIB00006582011 67898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.856465 3.2805 16.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67898 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00013015818 78876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.856451 0.0 10.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78876 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00012837505 52501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.856434 3.14591 6.0 0.0010070801 320.125 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52501 1 AKOS033182955 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 320.124 319.117 1 COc1cc(OC)cc(C(=O)N2CCC3(C2)NC(=O)NC3=O)c1 InChI=1S/C15H17N3O5/c1-22-10-5-9(6-11(7-10)23-2)12(19)18-4-3-15(8-18)13(20)16-14(21)17-15/h5-7H,3-4,8H2,1-2H3,(H2,16,17,20,21) ZPCYDLYDQCUNFK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 320.124 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H17N3O5 ZPCYDLYDQCUNFK-UHFFFAOYSA-N ZPCYDLYDQCUNFK Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012837505 CCMSLIB00005465601 1780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.856427 0.0 9.0 0.0 506.291 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1780 1 """2-((4R)-4-((5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 506.291 483.302 1 [H][C@@]12CC[C@]3([H])CCCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO5S/c1-17(7-12-24(29)27-14-15-33(30,31)32)20-10-11-21-19-9-8-18-6-4-5-13-25(18,2)22(19)16-23(28)26(20,21)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18+,19+,20-,21+,22+,23+,25+,26-/m1/s1""" 1 Positive BILELIB19 506.291 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S JTTGPCRBDUOCGG-DCYUTMKDSA-N JTTGPCRBDUOCGG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465601 CCMSLIB00012341029 4338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.856419 0.0 18.0 0.0 408.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4338 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029 CCMSLIB00013576391 57692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.856295 0.0 11.0 0.0 1034.55 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57692 1 Tomatine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 1034.55 1033.55 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1 InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 1034.55 UPDATE-SINGLE-ANNOTATED-GOLD Gold C50H83NO21 REJLGAUYTKNVJM-SGXCCWNXSA-N REJLGAUYTKNVJM Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576391 CCMSLIB00005464904 87124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.856288 0.0 11.0 0.0 409.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87124 1 """(R)-4-((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 409.295 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 409.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-CRKPLTDNSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464904 CCMSLIB00000567923 24331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.856215 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24331 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00013576291 86880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856214 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86880 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00016211607 44655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.856203 4.3988 6.0 0.0010070801 228.943 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44655 1 3-bromo-4-aminothieno[3,2-C]pyridine [CCS=135.06982421875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 228.944 227.936 1 Nc1nccc2scc(Br)c12 InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) 1 Positive GNPS-ION-MOBILITY-LIBRARY 228.944 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H5BrN2S NRVPVUKWJYSNTO-UHFFFAOYSA-N NRVPVUKWJYSNTO mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211607 CCMSLIB00006114412 25065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.856176 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25065 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016340264 73788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856131 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73788 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 74431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856131 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74431 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00016340264 51988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.856131 0.0 6.0 0.0 304.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51988 1 Candidate Tyramine-C11:1 (delta mass:166.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 304.227 304.227 0 CCCCCCCCC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-19(22)20-16-15-17-11-13-18(21)14-12-17/h9-14,21H,2-8,15-16H2,1H3,(H,20,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 304.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C19H29NO2 NYDZGWLSPFBBKQ-UHFFFAOYSA-N NYDZGWLSPFBBKQ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340264 CCMSLIB00013576291 49336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856109 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49336 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005736064 78006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.856022 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78006 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00005465780 43903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.856017 0.0 14.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43903 1 """(R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)[C@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-NTPBNISXSA-N DKPMWHFRUGMUKF Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465780 CCMSLIB00006582015 29313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855912 1.98103 14.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29313 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 29299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855912 1.98103 14.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29299 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 29314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855912 1.98103 14.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29314 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 29307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855912 1.98103 14.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29307 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 29308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855912 1.98103 14.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29308 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 29300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855912 1.98103 14.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29300 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 29303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855912 1.98103 14.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29303 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 29293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855912 1.98103 14.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29293 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 29315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855912 1.98103 14.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29315 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 29298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855912 1.98103 14.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29298 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 29292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855912 1.98103 14.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29292 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 29302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855912 1.98103 14.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29302 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 29309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855912 1.98103 14.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29309 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 29301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855912 1.98103 14.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29301 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00005435524 41388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.855886 0.0 16.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41388 1 glycohyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 32747-08-03 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435524 CCMSLIB00006582024 60754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.855883 6.11185 12.0 0.0029907227 489.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60754 1 Asn-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 489.332 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-7-24(34)30-21(26(35)36)14-23(29)33)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(31)12-16(27)13-22(25)32/h15-22,25,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 2 Positive BILELIB19 489.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 CHFOVLMTXSAFKC-OJDXPLIOSA-N CHFOVLMTXSAFKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582024 CCMSLIB00010122199 51648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855834 5.32976 7.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51648 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00005465559 8282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855822 2.10338 15.0 0.0009765625 464.282 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8282 1 """2-((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 464.283 499.297 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1""" 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465559 CCMSLIB00005464592 67837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.855748 2.24642 16.0 0.0010070801 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67837 1 GLYCOCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 448.305 465.309 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 1 Positive GNPS-MSMLS 448.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464592 CCMSLIB00006679010 50184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.855745 0.0 10.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50184 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00011434988 83062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855722 1.70306 6.0 0.0009765625 573.417 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83062 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00011434988 83061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855722 1.70306 6.0 0.0009765625 573.417 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83061 1 tryptamine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita 2M+H 573.416 286.205 1 CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 573.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26N2O VVGFXNYHWJFNJN-UHFFFAOYSA-N VVGFXNYHWJFNJN Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids|Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434988 CCMSLIB00010114531 70933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.855694 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70933 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006582172 41097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.855673 2.09663 13.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41097 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00006582219 3369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.855642 1.92017 10.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3369 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582219 CCMSLIB00005465734 35212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.85564 0.0 15.0 0.0 409.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35212 1 """(4R)-4-((3R,5S,7R,8R,9S,10S,13S,14S,16R)-3,7,16-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 409.295 408.288 1 [H][C@@]1([C@H](O)C[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1""" 1 Positive BILELIB19 409.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 PFMAXGIVRQIQPX-JSFQCDATSA-N PFMAXGIVRQIQPX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465734 CCMSLIB00006582759 31486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.855624 2.1123 15.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31486 1 Ala-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23-,24+,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-GEXUUMCBSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582759 CCMSLIB00010116398 74549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.855595 2.41882 9.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74549 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00005435582 40682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.855559 2.0881 14.0 0.0010070801 482.293 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40682 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.294 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 482.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435582 CCMSLIB00016211607 69155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.855553 4.3988 6.0 0.0010070801 228.943 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69155 1 3-bromo-4-aminothieno[3,2-C]pyridine [CCS=135.06982421875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 228.944 227.936 1 Nc1nccc2scc(Br)c12 InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) 1 Positive GNPS-ION-MOBILITY-LIBRARY 228.944 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H5BrN2S NRVPVUKWJYSNTO-UHFFFAOYSA-N NRVPVUKWJYSNTO mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211607 CCMSLIB00006114412 3839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.855544 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3839 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00011435154 45006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.855537 0.0 8.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45006 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 55588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.855537 0.0 8.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55588 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00010114531 55000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855531 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55000 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006114412 50581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.855503 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50581 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582387 41737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.855492 1.92871 13.0 0.0009765625 506.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41737 1 Met-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-10-26(33)30-24(27(34)35)12-14-36-4)21-8-9-22-20-7-6-18-15-19(31)11-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S LKUHGQIXJRDHNR-LSFYHZGBSA-N LKUHGQIXJRDHNR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582387 CCMSLIB00010117503 27059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855459 0.0 7.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27059 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117503 CCMSLIB00005463721 79873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855408 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79873 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00013576126 55283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.8554 2.09288 7.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55283 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00005464980 17486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.855399 0.0 14.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17486 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.294 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464980 CCMSLIB00006582657 11706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855398 0.0 14.0 0.0 492.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11706 1 Thr-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582657 CCMSLIB00010114531 63047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.85539 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63047 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00010108683 78271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.855383 11.27516 14.0 0.0040283203 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78271 1 Arachidic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+2Na 357.274 0.0 1 CCCCCCCCCCCCCCCCCCCC(=O)O """InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)""" 3 Positive BERKELEY-LAB 357.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H40O2 VKOBVWXKNCXXDE-UHFFFAOYSA-N VKOBVWXKNCXXDE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108683 CCMSLIB00010108683 78398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.855383 11.27516 14.0 0.0040283203 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78398 1 Arachidic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+2Na 357.274 0.0 1 CCCCCCCCCCCCCCCCCCCC(=O)O """InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)""" 3 Positive BERKELEY-LAB 357.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H40O2 VKOBVWXKNCXXDE-UHFFFAOYSA-N VKOBVWXKNCXXDE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108683 CCMSLIB00006582063 2611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.85531 4.22844 13.0 0.0020141602 476.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2611 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582063 CCMSLIB00011435207 69004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855299 0.0 9.0 0.0 257.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69004 1 putrescine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 257.259 256.251 1 CCCCCCCCCCC(NCCCCN)=O InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-8-9-12-15(18)17-14-11-10-13-16/h2-14,16H2,1H3,(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 257.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H32N2O UTVFFWKJEVXJTA-UHFFFAOYSA-N UTVFFWKJEVXJTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435207 CCMSLIB00011435207 85961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.855299 0.0 9.0 0.0 257.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85961 1 putrescine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 257.259 256.251 1 CCCCCCCCCCC(NCCCCN)=O InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-8-9-12-15(18)17-14-11-10-13-16/h2-14,16H2,1H3,(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 257.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H32N2O UTVFFWKJEVXJTA-UHFFFAOYSA-N UTVFFWKJEVXJTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435207 CCMSLIB00011435207 85938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.855299 0.0 9.0 0.0 257.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85938 1 putrescine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 257.259 256.251 1 CCCCCCCCCCC(NCCCCN)=O InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-8-9-12-15(18)17-14-11-10-13-16/h2-14,16H2,1H3,(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 257.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H32N2O UTVFFWKJEVXJTA-UHFFFAOYSA-N UTVFFWKJEVXJTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435207 CCMSLIB00011435207 69034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855299 0.0 9.0 0.0 257.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69034 1 putrescine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 257.259 256.251 1 CCCCCCCCCCC(NCCCCN)=O InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-8-9-12-15(18)17-14-11-10-13-16/h2-14,16H2,1H3,(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 257.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H32N2O UTVFFWKJEVXJTA-UHFFFAOYSA-N UTVFFWKJEVXJTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435207 CCMSLIB00010103137 84766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.855276 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84766 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00013576260 80984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.85516 4.61517 8.0 0.0010070801 218.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80984 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00005435515 55999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.855081 0.0 13.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55999 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435515 CCMSLIB00006122424 18039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.855071 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18039 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 17442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.855071 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17442 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 17532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.855071 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17532 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 17850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.855071 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17850 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 17330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.855071 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17330 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 17390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.855071 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17390 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 17961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.855071 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17961 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 18103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.855071 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18103 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 17699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.855071 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17699 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00003138970 16202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.855029 0.0 10.0 0.0 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16202 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00012791877 55870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.855002 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55870 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 55745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.855002 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55745 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 55888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.855002 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55888 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 55772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.855002 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55772 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 55754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.855002 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55754 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 55828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.855002 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55828 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 55812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.855002 3.8124 7.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55812 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00005465339 40342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.854959 0.0 17.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40342 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00010114531 22193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.854869 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22193 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005736064 22235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854859 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22235 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00013641408 24354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854823 6.53939 8.0 0.0029907227 457.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24354 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00013641408 55376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.854823 6.53939 8.0 0.0029907227 457.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55376 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00005464868 40278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.85481 0.0 13.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40278 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-NSYKHXCCSA-N BHQCQFFYRZLCQQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464868 CCMSLIB00003137867 79170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.854793 0.0 12.0 0.0 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79170 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137867 CCMSLIB00003137867 78999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.854793 0.0 12.0 0.0 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78999 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137867 CCMSLIB00006114412 182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.854767 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_182 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013940615 24333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.85472 0.0 7.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24333 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00006581912 69946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.854714 2.16859 14.0 0.0009765625 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69946 1 glycoursodeoxycholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 450.321 449.314 1 C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC(O)=O)=O)C)[H])C)[H])C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1""" GHCZAUBVMUEKKP-XROMFQGDSA-N 1 Positive GNPS-SCIEX-LIBRARY 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581912 CCMSLIB00010109855 75049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.85469 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75049 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00016225815 55333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854664 5.66562 6.0 0.0019836426 350.117 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55333 1 69-53-4 [CCS=187.21607971191406] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 350.119 349.112 1 CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 350.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H19N3O4S AVKUERGKIZMTKX-UHFFFAOYSA-N AVKUERGKIZMTKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues β-lactams Penicillins Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016225815 CCMSLIB00012846313 86268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.854656 0.0 7.0 0.0 272.068 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86268 1 AKOS015515696 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 272.068 271.061 1 Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1 InChI=1S/C12H14ClNO4/c1-7-3-4-8(5-9(7)13)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17) NBVMCQVYYXJIAQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 272.068 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14ClNO4 NBVMCQVYYXJIAQ-UHFFFAOYSA-N NBVMCQVYYXJIAQ Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012846313 CCMSLIB00005733063 871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854602 0.0 7.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_871 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00006114412 80974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.854583 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80974 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005464831 38889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854519 0.0 17.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38889 1 """(R)-4-((3R,5S,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-DNZDVJRKSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464831 CCMSLIB00006114412 58846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.854413 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58846 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00012967826 3672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.854392 4.57562 6.0 0.0010070801 220.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3672 1 3-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 220.097 219.09 1 O=C(O)CCC1Cc2ccccc2NC1=O InChI=1S/C12H13NO3/c14-11(15)6-5-9-7-8-3-1-2-4-10(8)13-12(9)16/h1-4,9H,5-7H2,(H,13,16)(H,14,15) WSLCTTTURUNBEO-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 220.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H13NO3 WSLCTTTURUNBEO-UHFFFAOYSA-N WSLCTTTURUNBEO Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Tryptophan alkaloids Simple oxindole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012967826 CCMSLIB00005776548 28989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.854384 0.0 10.0 0.0 321.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28989 1 Massbank:AU406406 N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide ESI qTof Isolated Massbank Massbank M+H 321.202 0.0 1 6334-25-4 C(CCC(=O)N(CCO)CCO)CC(=O)N(CCO)CCO 1S/C14H28N2O6/c17-9-5-15(6-10-18)13(21)3-1-2-4-14(22)16(7-11-19)8-12-20/h17-20H,1-12H2 3 Positive MASSBANK 321.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H28N2O6 OKRNLSUTBJUVKA-UHFFFAOYSA-N OKRNLSUTBJUVKA Lipids and lipid-like molecules Fatty Acyls Fatty amides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776548 CCMSLIB00005776548 28973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.854384 0.0 10.0 0.0 321.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28973 1 Massbank:AU406406 N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide ESI qTof Isolated Massbank Massbank M+H 321.202 0.0 1 6334-25-4 C(CCC(=O)N(CCO)CCO)CC(=O)N(CCO)CCO 1S/C14H28N2O6/c17-9-5-15(6-10-18)13(21)3-1-2-4-14(22)16(7-11-19)8-12-20/h17-20H,1-12H2 3 Positive MASSBANK 321.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H28N2O6 OKRNLSUTBJUVKA-UHFFFAOYSA-N OKRNLSUTBJUVKA Lipids and lipid-like molecules Fatty Acyls Fatty amides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776548 CCMSLIB00005776548 28980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.854384 0.0 10.0 0.0 321.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28980 1 Massbank:AU406406 N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide ESI qTof Isolated Massbank Massbank M+H 321.202 0.0 1 6334-25-4 C(CCC(=O)N(CCO)CCO)CC(=O)N(CCO)CCO 1S/C14H28N2O6/c17-9-5-15(6-10-18)13(21)3-1-2-4-14(22)16(7-11-19)8-12-20/h17-20H,1-12H2 3 Positive MASSBANK 321.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H28N2O6 OKRNLSUTBJUVKA-UHFFFAOYSA-N OKRNLSUTBJUVKA Lipids and lipid-like molecules Fatty Acyls Fatty amides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776548 CCMSLIB00006114412 38797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.854372 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38797 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00011435341 68726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.854351 0.0 6.0 0.0 284.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68726 1 amylamine-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 284.295 283.288 1 CCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C18H37NO/c1-3-5-7-8-9-10-11-12-13-14-16-18(20)19-17-15-6-4-2/h3-17H2,1-2H3,(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 284.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H37NO QGVZKRVVGPWPNA-UHFFFAOYSA-N QGVZKRVVGPWPNA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435341 CCMSLIB00005736064 4466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.854257 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4466 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00011434849 85999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85999 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85977 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85945 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 86073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86073 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85893 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 68774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68774 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85804 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69285 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69013 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69069 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69098 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 86116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86116 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69221 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 68970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68970 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 85915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85915 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 86129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86129 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 68931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68931 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 69300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854229 0.0 11.0 0.0 244.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69300 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00016340262 75460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.854205 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75460 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 75678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.854205 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75678 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 75664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.854205 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75664 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 32757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854205 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32757 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 32366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854205 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32366 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 32780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854205 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32780 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00006114412 34361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854184 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34361 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005465381 38411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854143 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38411 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00005465381 38410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854143 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38410 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00005465381 38417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854143 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38417 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00005465381 39292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854143 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39292 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00005465381 39266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854143 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39266 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00005465381 39263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.854143 0.0 16.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39263 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465381 CCMSLIB00006452087 76034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.854112 102.07508 6.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76034 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00006582034 27961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.854104 1.99686 11.0 0.0010070801 504.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27961 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.331 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 504.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582034 CCMSLIB00005761266 51143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.854086 0.0 18.0 0.0 399.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51143 1 Massbank:LU104703 Sulfasalazine|2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 399.076 0.0 1 599-79-1 OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1 1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25) 3 Positive MASSBANK 399.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H14N4O5S NCEXYHBECQHGNR-QZQOTICOSA-N NCEXYHBECQHGNR Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005761266 CCMSLIB00010109855 56960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.854045 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56960 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00013641423 49804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.854023 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49804 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 49807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.854023 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49807 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00010122198 49841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.85401 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49841 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122198 CCMSLIB00016338934 81976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853822 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81976 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 49120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853822 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49120 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 82203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853822 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82203 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 49115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853822 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49115 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 48985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853822 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48985 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 82210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853822 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82210 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 81893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853822 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81893 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 48930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853822 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48930 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00000567955 72819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853811 3.47226 10.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72819 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 Positive MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567955 CCMSLIB00010013000 44998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853767 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44998 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 55532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.853767 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55532 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 44982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853767 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44982 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 45042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853767 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45042 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 44916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853767 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44916 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00010013000 44945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853767 0.0 7.0 0.0 369.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44945 1 Proposed Decarboxylated Arg-C16:0 LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 369.359 0.0 1 3 Positive GNPS-LIBRARY 369.359 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013000 CCMSLIB00006582522 61542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.853739 0.0 8.0 0.0 520.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61542 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 520.342 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 520.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582522 CCMSLIB00006582130 21945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853738 1.9834 17.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21945 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582130 CCMSLIB00013641458 87439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.853721 4.49453 6.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87439 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00013641458 87438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.853721 4.49453 6.0 0.0019836426 441.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87438 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 441.346 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 441.346 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641458 CCMSLIB00011432471 35860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.853662 2.17329 15.0 0.0010070801 463.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35860 1 Putrescine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 463.389 462.382 1 NCCCCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O InChI=1S/C28H50N2O3/c1-18(6-9-25(33)30-15-5-4-14-29)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(31)16-19(27)17-24(26)32/h18-24,26,31-32H,4-17,29H2,1-3H3,(H,30,33)/t18-,19+,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1 1 Positive BILELIB19 463.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H50N2O3 LHLFDMOBWVGAJE-XFHNMMOESA-N LHLFDMOBWVGAJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432471 CCMSLIB00013583465 85588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853646 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85588 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00006581911 60513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.853631 0.0 12.0 0.0 409.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60513 1 alpha-muricholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 409.295 408.288 1 C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1""" DKPMWHFRUGMUKF-GDYCBZMLSA-N 1 Positive GNPS-SCIEX-LIBRARY 409.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-GDYCBZMLSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581911 CCMSLIB00010109855 54158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.853606 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54158 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00013576291 12143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853573 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12143 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006115569 69945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.853568 2.16859 13.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69945 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115569 CCMSLIB00012079085 20817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.853565 2.03719 12.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20817 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00012079085 64169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853565 2.03719 12.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64169 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00013576125 54254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.853563 0.0 11.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54254 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00013940615 35067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.853561 0.0 7.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35067 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00016340749 30502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853531 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30502 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 30445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853531 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30445 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 30356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853531 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30356 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 30603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853531 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30603 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 68869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.853531 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68869 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 68686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.853531 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68686 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 68785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.853531 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68785 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 30193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853531 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30193 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00005465123 31478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853521 0.0 14.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31478 1 """((4R)-4-((3R,5S,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 430.295 465.309 1 C[C@H](CCC(NCC(O)=O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1""" 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465123 CCMSLIB00005463880 35185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853458 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35185 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00006582065 2612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853447 2.1973 10.0 0.0010070801 458.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2612 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 458.326 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 458.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582065 CCMSLIB00010110864 58405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8534 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58405 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00006582272 32365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.853291 5.53494 12.0 0.0029907227 540.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32365 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582272 CCMSLIB00006114412 35629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.853264 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35629 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00012079086 2931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853229 2.02508 15.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2931 1 tyraminodeoxycholic acid (tyramine-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079086 CCMSLIB00006582703 6617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.853116 1.92736 11.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6617 1 Phe-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-CIBYOIBHSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582703 CCMSLIB00006582703 79688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.853116 1.92736 11.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79688 1 Phe-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-CIBYOIBHSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582703 CCMSLIB00016341076 74387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853115 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74387 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 52153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.853115 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52153 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 52341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.853115 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52341 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 52296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.853115 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52296 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 74077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853115 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74077 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 74100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853115 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74100 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 74318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853115 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74318 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 74296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853115 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74296 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 74072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.853115 2.45384 10.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74072 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00006114412 31684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.853089 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31684 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006680127 25716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.853032 1.94552 12.0 0.0010375977 533.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25716 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 3 positive MONA 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127 CCMSLIB00006680127 25879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.853032 1.94552 12.0 0.0010375977 533.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25879 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 3 positive MONA 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127 CCMSLIB00006680127 26281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.853032 1.94552 12.0 0.0010375977 533.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26281 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 3 positive MONA 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127 CCMSLIB00010109855 66920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852992 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66920 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00006114412 78661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.852971 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78661 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016339129 76226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852955 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76226 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 75657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852955 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75657 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 76166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852955 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76166 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 75512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852955 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75512 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 75824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852955 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75824 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 75215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852955 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75215 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 76179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852955 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76179 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 76135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852955 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76135 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 76085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852955 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76085 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00003139278 69096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852927 5.31416 15.0 0.0019836426 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69096 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00011432692 85371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852913 2.00062 7.0 0.0010070801 503.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85371 1 Lys-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 503.384 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-27(35)32-25(28(36)37)6-4-5-15-31)21-8-9-22-20-17-26(34)24-16-19(33)11-13-30(24,3)23(20)12-14-29(21,22)2/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20+,21-,22+,23+,24+,25+,26+,29-,30-/m1/s1 1 Positive BILELIB19 503.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 PSXNDKDLCZFVGQ-LEZDGWNJSA-N PSXNDKDLCZFVGQ Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432692 CCMSLIB00006582328 60712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852867 3.91769 13.0 0.0019836426 506.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60712 1 Met-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S CDNGTOVFEUSMMG-YPGVXHCWSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582328 CCMSLIB00006114412 4292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.852825 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4292 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013015818 67799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.852812 0.0 10.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67799 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00010113456 33325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852717 0.0 10.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33325 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00011432462 18083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852713 0.0 18.0 0.0 493.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18083 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00010124430 51021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.85271 2.04235 22.0 0.0010070801 493.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51021 1 CARMINIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 493.098 0.0 1 Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O """InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1""" 3 Positive BERKELEY-LAB 493.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H20O13 DGQLVPJVXFOQEV-UHFFFAOYSA-N DGQLVPJVXFOQEV Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124430 CCMSLIB00006582455 41099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852708 2.1123 12.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41099 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582455 CCMSLIB00006115571 60697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852702 4.40494 13.0 0.0019836426 450.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60697 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115571 CCMSLIB00005766958 14526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.852682 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14526 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00005464535 891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.852636 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_891 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582285 55976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.852633 2.18785 14.0 0.0010070801 460.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55976 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 460.306 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 460.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582285 CCMSLIB00006582285 56158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.852633 2.18785 14.0 0.0010070801 460.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56158 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 460.306 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 460.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582285 CCMSLIB00010122665 58626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852513 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58626 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006582603 60 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.85249 3.62023 12.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_60 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582603 CCMSLIB00016339506 67935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.852446 0.0 6.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67935 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 68073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.852446 0.0 6.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68073 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 41359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.852446 0.0 6.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41359 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00016339506 41618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.852446 0.0 6.0 0.0 229.227 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41618 1 Candidate Cadaverine-C8:0 (delta mass:126.1044) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 229.227 229.227 0 CCCCCCCC(=O)NCCCCCN InChI=1S/C13H28N2O/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14/h2-12,14H2,1H3,(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 229.227 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C13H28N2O AKXFROBTCWGFAE-UHFFFAOYSA-N AKXFROBTCWGFAE Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339506 CCMSLIB00006114412 70836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852412 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70836 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00003135494 44127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.852379 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44127 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 357.279 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135494 CCMSLIB00013639802 70447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852359 1.59779 6.0 0.0009765625 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70447 1 Hesperidin_40EV ESI qTof Commercial Axel_Marchal TE_MLS M+H 611.197 610.56 1 520-26-3 O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O)=CC2O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 1 Positive WINE-DB-QTOF 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639802 CCMSLIB00006584755 60717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852357 2.06211 16.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60717 1 Ile/Leu-HDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27?,29-,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584755 CCMSLIB00006584755 60704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852357 2.06211 16.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60704 1 Ile/Leu-HDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27?,29-,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584755 CCMSLIB00011432671 37082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852356 5.48519 11.0 0.0030517578 556.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37082 1 Tyr-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(4-13-30(38)34-28(31(39)40)16-20-5-8-22(35)9-6-20)25-11-12-26-24-10-7-21-17-23(36)14-15-32(21,2)27(24)18-29(37)33(25,26)3/h5-6,8-9,19,21,23-29,35-37H,4,7,10-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21-,23-,24+,25-,26+,27+,28+,29+,32+,33-/m1/s1 1 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 NABZNAJLBCRTJM-LAYWWTAYSA-N NABZNAJLBCRTJM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432671 CCMSLIB00016340254 80003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852353 0.0 9.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80003 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 80087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852353 0.0 9.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80087 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 80290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852353 0.0 9.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80290 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 18368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.852353 0.0 9.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18368 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 18868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.852353 0.0 9.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18868 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016340254 18505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.852353 0.0 9.0 0.0 301.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18505 1 Candidate Arginine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 301.223 301.223 0 CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 301.223 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H28N4O3 FGZNZGCZQRKJQI-UHFFFAOYSA-N FGZNZGCZQRKJQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340254 CCMSLIB00016341076 13353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852323 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13353 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 13517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852323 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13517 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 13463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852323 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13463 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 61478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852323 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61478 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 61506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852323 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61506 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 61380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852323 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61380 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 13335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852323 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13335 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 13332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852323 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13332 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 13476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852323 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13476 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00010114531 5240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852306 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5240 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00003136765 7164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.852248 0.0 12.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7164 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00003136765 7162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.852248 0.0 12.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7162 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00006582480 67964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852232 37.34198 13.0 0.018981934 508.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67964 1 Asp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582480 CCMSLIB00006582480 67967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852232 37.34198 13.0 0.018981934 508.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67967 1 Asp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582480 CCMSLIB00005464742 24989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852215 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24989 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00005464742 25128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852215 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25128 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00016211607 42296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852197 4.3988 6.0 0.0010070801 228.943 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42296 1 3-bromo-4-aminothieno[3,2-C]pyridine [CCS=135.06982421875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 228.944 227.936 1 Nc1nccc2scc(Br)c12 InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) 1 Positive GNPS-ION-MOBILITY-LIBRARY 228.944 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H5BrN2S NRVPVUKWJYSNTO-UHFFFAOYSA-N NRVPVUKWJYSNTO mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211607 CCMSLIB00016211607 15429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852197 4.3988 6.0 0.0010070801 228.943 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15429 1 3-bromo-4-aminothieno[3,2-C]pyridine [CCS=135.06982421875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 228.944 227.936 1 Nc1nccc2scc(Br)c12 InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) 1 Positive GNPS-ION-MOBILITY-LIBRARY 228.944 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H5BrN2S NRVPVUKWJYSNTO-UHFFFAOYSA-N NRVPVUKWJYSNTO mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211607 CCMSLIB00006114412 7314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.852197 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7314 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016211607 5356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.852197 4.3988 6.0 0.0010070801 228.943 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5356 1 3-bromo-4-aminothieno[3,2-C]pyridine [CCS=135.06982421875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 228.944 227.936 1 Nc1nccc2scc(Br)c12 InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) 1 Positive GNPS-ION-MOBILITY-LIBRARY 228.944 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H5BrN2S NRVPVUKWJYSNTO-UHFFFAOYSA-N NRVPVUKWJYSNTO mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211607 CCMSLIB00010114531 55897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.852154 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55897 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006114412 24678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852072 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24678 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582177 63487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.852052 2.11422 12.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63487 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00003140107 56876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.852024 10.55822 11.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56876 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00010010653 29613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29613 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 69486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69486 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 29201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29201 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 29120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29120 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 29078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29078 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 29532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29532 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 29597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29597 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 29603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29603 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 68170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68170 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 85812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85812 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 68789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68789 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 68692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68692 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 68610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68610 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 86254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86254 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 85749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85749 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00010010653 29152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851994 0.0 8.0 0.0 330.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29152 1 Citrulline-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 330.239 329.231 1 CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 330.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H31N3O4 FRFNOFHYCNFXKP-UHFFFAOYSA-N FRFNOFHYCNFXKP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010653 CCMSLIB00003136765 4879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851967 3.55528 12.0 0.0010070801 283.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4879 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00005720581 33150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851945 2.57378 6.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33150 1 BIS(2-ETHYLHEXYL)PHTHALATE ESI qTof Commercial Andrew D. Patterson Philip Smith [M+H]+ 391.285 390.277 1 117-81-7 8343 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 1 Positive PSU-MSMLS 391.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720581 CCMSLIB00003139108 33814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851924 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33814 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851924 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34135 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 33802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851924 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33802 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 33702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851924 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33702 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 33750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851924 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33750 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851924 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34174 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 33782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851924 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33782 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851924 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34152 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851924 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34038 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851924 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34191 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 33701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851924 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_33701 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851924 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34100 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.851924 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34136 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00006115567 13571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.85191 4.40494 16.0 0.0019836426 450.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13571 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115567 CCMSLIB00005464671 66672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851851 2.73333 12.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66672 1 """(4R)-4-((5S,7R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)CCCC2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-QLEQUTGBSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464671 CCMSLIB00005464671 66807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851851 2.73333 12.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66807 1 """(4R)-4-((5S,7R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)CCCC2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-QLEQUTGBSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464671 CCMSLIB00006582121 19537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851849 4.22844 13.0 0.0020141602 476.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19537 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582121 CCMSLIB00016352073 10615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851828 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10615 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 10606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851828 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10606 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 72679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851828 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72679 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 72673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851828 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72673 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00006582146 14318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851824 1.79733 8.0 0.0009765625 543.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14318 1 Gln-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 543.34 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-26(35)31-23(27(36)37)7-8-25(30)34)19-5-6-20-18-15-24(33)22-14-17(32)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 543.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 RREHMGJXGBNQTM-HUXYLRTPSA-N RREHMGJXGBNQTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582146 CCMSLIB00006114412 68110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851813 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68110 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005435537 78965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851772 2.4308 12.0 0.0010070801 414.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78965 1 glycoursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 414.3 449.314 1 64480-66-6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435537 CCMSLIB00006582021 41759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851742 3.6661 17.0 0.0020141602 549.403 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41759 1 Arg-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-DEGPTPIDSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582021 CCMSLIB00016212497 65134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851714 2.77274 9.0 0.0010070801 363.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65134 1 crotonic-acid_cinchonine [CCS=186.5314178466797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 363.207 362.2 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/C)c1ccnc2ccccc12 InChI=1S/C23H26N2O2/c1-3-7-22(26)27-23(19-10-12-24-20-9-6-5-8-18(19)20)21-14-17-11-13-25(21)15-16(17)4-2/h3-10,12,16-17,21,23H,2,11,13-15H2,1H3/b7-3+/t16-,17-,21-,23-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 363.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H26N2O2 AJNQYQAETVSUMT-FMVLNQIWSA-N AJNQYQAETVSUMT Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212497 CCMSLIB00016212497 2567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851714 2.77274 9.0 0.0010070801 363.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2567 1 crotonic-acid_cinchonine [CCS=186.5314178466797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 363.207 362.2 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/C)c1ccnc2ccccc12 InChI=1S/C23H26N2O2/c1-3-7-22(26)27-23(19-10-12-24-20-9-6-5-8-18(19)20)21-14-17-11-13-25(21)15-16(17)4-2/h3-10,12,16-17,21,23H,2,11,13-15H2,1H3/b7-3+/t16-,17-,21-,23-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 363.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H26N2O2 AJNQYQAETVSUMT-FMVLNQIWSA-N AJNQYQAETVSUMT Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212497 CCMSLIB00016212515 80440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851712 0.0 6.0 0.0 247.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80440 1 4-pentynoic-acid_methyl 4-hydroxyphenylacetate [CCS=160.61749267578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.097 246.089 1 C#CCCC(=O)Oc1ccc(CC(=O)OC)cc1 InChI=1S/C14H14O4/c1-3-4-5-13(15)18-12-8-6-11(7-9-12)10-14(16)17-2/h1,6-9H,4-5,10H2,2H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 247.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold CH4 MPBWGCAPQAGSLH-UHFFFAOYSA-N MPBWGCAPQAGSLH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212515 CCMSLIB00016212515 80447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851712 0.0 6.0 0.0 247.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80447 1 4-pentynoic-acid_methyl 4-hydroxyphenylacetate [CCS=160.61749267578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.097 246.089 1 C#CCCC(=O)Oc1ccc(CC(=O)OC)cc1 InChI=1S/C14H14O4/c1-3-4-5-13(15)18-12-8-6-11(7-9-12)10-14(16)17-2/h1,6-9H,4-5,10H2,2H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 247.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold CH4 MPBWGCAPQAGSLH-UHFFFAOYSA-N MPBWGCAPQAGSLH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212515 CCMSLIB00016212515 23351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851712 0.0 6.0 0.0 247.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23351 1 4-pentynoic-acid_methyl 4-hydroxyphenylacetate [CCS=160.61749267578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.097 246.089 1 C#CCCC(=O)Oc1ccc(CC(=O)OC)cc1 InChI=1S/C14H14O4/c1-3-4-5-13(15)18-12-8-6-11(7-9-12)10-14(16)17-2/h1,6-9H,4-5,10H2,2H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 247.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold CH4 MPBWGCAPQAGSLH-UHFFFAOYSA-N MPBWGCAPQAGSLH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212515 CCMSLIB00016212515 23345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851712 0.0 6.0 0.0 247.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23345 1 4-pentynoic-acid_methyl 4-hydroxyphenylacetate [CCS=160.61749267578125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.097 246.089 1 C#CCCC(=O)Oc1ccc(CC(=O)OC)cc1 InChI=1S/C14H14O4/c1-3-4-5-13(15)18-12-8-6-11(7-9-12)10-14(16)17-2/h1,6-9H,4-5,10H2,2H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 247.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold CH4 MPBWGCAPQAGSLH-UHFFFAOYSA-N MPBWGCAPQAGSLH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212515 CCMSLIB00011432697 35786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851677 1.92871 12.0 0.0009765625 506.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35786 1 Met-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,25+,28-,29-/m1/s1 1 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432697 CCMSLIB00006122412 41328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851669 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41328 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 41366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851669 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41366 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 41550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851669 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41550 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 41620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851669 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41620 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 41680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851669 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41680 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 41718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851669 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41718 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 41759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851669 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41759 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 41462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851669 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41462 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00006122412 41398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851669 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41398 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122412 CCMSLIB00013576298 50133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.85165 0.0 6.0 0.0 242.1 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50133 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 242.1 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 242.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576298 CCMSLIB00005464704 56405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.85164 0.0 14.0 0.0 361.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56405 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00006582468 66623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851629 1.9834 20.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66623 1 Val-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)9-6-17(3)20-7-8-21-19-15-24(32)23-14-18(31)10-12-29(23,5)22(19)11-13-28(20,21)4/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,26?,28-,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 STPSGKIPCULXDW-RZUWVZROSA-N STPSGKIPCULXDW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582468 CCMSLIB00011435728 86184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.851608 0.0 6.0 0.0 299.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86184 1 Ornithine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 299.233 298.226 1 O=C(NC(CCCN)C(O)=O)CCCCCCCCC=C InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-9-12-15(19)18-14(16(20)21)11-10-13-17/h2,14H,1,3-13,17H2,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 299.233 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H30N2O3 ZEZKSHMMINHJOV-UHFFFAOYSA-N ZEZKSHMMINHJOV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435728 CCMSLIB00011435728 85840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.851608 0.0 6.0 0.0 299.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85840 1 Ornithine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 299.233 298.226 1 O=C(NC(CCCN)C(O)=O)CCCCCCCCC=C InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-9-12-15(19)18-14(16(20)21)11-10-13-17/h2,14H,1,3-13,17H2,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 299.233 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H30N2O3 ZEZKSHMMINHJOV-UHFFFAOYSA-N ZEZKSHMMINHJOV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435728 CCMSLIB00011435728 69374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851608 0.0 6.0 0.0 299.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69374 1 Ornithine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 299.233 298.226 1 O=C(NC(CCCN)C(O)=O)CCCCCCCCC=C InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-9-12-15(19)18-14(16(20)21)11-10-13-17/h2,14H,1,3-13,17H2,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 299.233 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H30N2O3 ZEZKSHMMINHJOV-UHFFFAOYSA-N ZEZKSHMMINHJOV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435728 CCMSLIB00011435728 68460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851608 0.0 6.0 0.0 299.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68460 1 Ornithine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 299.233 298.226 1 O=C(NC(CCCN)C(O)=O)CCCCCCCCC=C InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-9-12-15(19)18-14(16(20)21)11-10-13-17/h2,14H,1,3-13,17H2,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 299.233 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H30N2O3 ZEZKSHMMINHJOV-UHFFFAOYSA-N ZEZKSHMMINHJOV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435728 CCMSLIB00011435728 68830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851608 0.0 6.0 0.0 299.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68830 1 Ornithine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 299.233 298.226 1 O=C(NC(CCCN)C(O)=O)CCCCCCCCC=C InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-9-12-15(19)18-14(16(20)21)11-10-13-17/h2,14H,1,3-13,17H2,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 299.233 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H30N2O3 ZEZKSHMMINHJOV-UHFFFAOYSA-N ZEZKSHMMINHJOV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435728 CCMSLIB00013576258 5654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851569 0.0 8.0 0.0 365.105 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5654 1 Lactose (known structural isomers: 3; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 365.105 342.116 1 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 365.105 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 DKXNBNKWCZZMJT-JVCRWLNRSA-N DKXNBNKWCZZMJT Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576258 CCMSLIB00010011285 81388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851475 2.01662 6.0 0.0010070801 499.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81388 1 Trp-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 499.389 498.382 1 CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h19-22,25,29,32H,2-18,23-24H2,1H3,(H,33,34)(H,35,36) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 499.389 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H50N2O3 SDJCGHMXDBDKBT-UHFFFAOYSA-N SDJCGHMXDBDKBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011285 CCMSLIB00010011285 81933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851475 2.01662 6.0 0.0010070801 499.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81933 1 Trp-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 499.389 498.382 1 CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h19-22,25,29,32H,2-18,23-24H2,1H3,(H,33,34)(H,35,36) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 499.389 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H50N2O3 SDJCGHMXDBDKBT-UHFFFAOYSA-N SDJCGHMXDBDKBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011285 CCMSLIB00010011285 87875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.851475 2.01662 6.0 0.0010070801 499.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87875 1 Trp-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 499.389 498.382 1 CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h19-22,25,29,32H,2-18,23-24H2,1H3,(H,33,34)(H,35,36) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 499.389 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H50N2O3 SDJCGHMXDBDKBT-UHFFFAOYSA-N SDJCGHMXDBDKBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011285 CCMSLIB00010011285 81936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851475 2.01662 6.0 0.0010070801 499.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81936 1 Trp-C20:0 ESI qTof Crude Dorrestein Emily Gentry M+H 499.389 498.382 1 CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h19-22,25,29,32H,2-18,23-24H2,1H3,(H,33,34)(H,35,36) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 499.389 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H50N2O3 SDJCGHMXDBDKBT-UHFFFAOYSA-N SDJCGHMXDBDKBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011285 CCMSLIB00005736064 38212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851467 3.47226 11.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38212 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00012846313 36690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851461 0.0 7.0 0.0 272.068 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36690 1 AKOS015515696 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 272.068 271.061 1 Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1 InChI=1S/C12H14ClNO4/c1-7-3-4-8(5-9(7)13)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17) NBVMCQVYYXJIAQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 272.068 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14ClNO4 NBVMCQVYYXJIAQ-UHFFFAOYSA-N NBVMCQVYYXJIAQ Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012846313 CCMSLIB00006582657 54906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851426 0.0 17.0 0.0 492.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54906 1 Thr-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582657 CCMSLIB00005723234 60918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851425 4.97644 10.0 0.0030517578 613.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60918 1 Novobiocin_40eV LC-ESI qTof Commercial Ashootosh Tripathi (UM-NPDC) Osama G. Mohamed M+H 613.241 612.232 1 CO[C@@H]1[C@H]([C@H]([C@@H](OC1(C)C)Oc(cc2)c(C)c3c2c(O)c(NC(c4cc(C/C=C(C)\C)c(O)cc4)=O)c(=O)o3)O)OC(N)=O InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 3 Positive UM-NPDC 613.241 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H36N2O11 YJQPYGGHQPGBLI-KGSXXDOSSA-N YJQPYGGHQPGBLI Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723234 CCMSLIB00010113456 11217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851406 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11217 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00011432615 85394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851396 1.86953 9.0 0.0009765625 522.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85394 1 Phe-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432615 CCMSLIB00006114412 1792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.851392 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1792 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010109855 40093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.851336 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40093 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00006114412 88084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851324 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88084 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582513 56841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.851283 0.0 11.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56841 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582513 CCMSLIB00006582513 56169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851283 0.0 11.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56169 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582513 CCMSLIB00006582307 3365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851265 4.04564 12.0 0.0019836426 490.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3365 1 Asp-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.316 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 2 Positive BILELIB19 490.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-OJDXPLIOSA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582307 CCMSLIB00006114412 85326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.851248 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85326 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005743909 56524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851238 0.0 6.0 0.0 277.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56524 1 Massbank:PR311079 Coumaroyl agmatine (isomer of 1297) ESI qTof Isolated Massbank Massbank M+H 277.166 0.0 1 O=C(C=CC1=CC=C(O)C=C1)NCCCCNC(=N)N 1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18) 3 Positive MASSBANK 277.166 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H20N4O2 AKIHYQWCLCDMMI-UHFFFAOYSA-N AKIHYQWCLCDMMI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005743909 CCMSLIB00005743909 56523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851238 0.0 6.0 0.0 277.166 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56523 1 Massbank:PR311079 Coumaroyl agmatine (isomer of 1297) ESI qTof Isolated Massbank Massbank M+H 277.166 0.0 1 O=C(C=CC1=CC=C(O)C=C1)NCCCCNC(=N)N 1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18) 3 Positive MASSBANK 277.166 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H20N4O2 AKIHYQWCLCDMMI-UHFFFAOYSA-N AKIHYQWCLCDMMI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005743909 CCMSLIB00003136765 70814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851237 0.0 12.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70814 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00000578852 82681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851202 0.0 8.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82681 1 MassbankEU:ET160003 PRI_260.1759_12.9|Primaquine|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 260.176 0.0 1 90-34-6 COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANKEU 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578852 CCMSLIB00006582337 3497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851192 2.06749 12.0 0.0009765625 472.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3497 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582337 CCMSLIB00006582458 49528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851186 2.03719 13.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49528 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582458 CCMSLIB00005766958 80747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851178 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80747 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006122424 30018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851145 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30018 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 30551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851145 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30551 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 30340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851145 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30340 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 30070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851145 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30070 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 30675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851145 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30675 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 30617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851145 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30617 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 30463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851145 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30463 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 30194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851145 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30194 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 30114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851145 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30114 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00011432548 83 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851126 1.8659 12.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432548 CCMSLIB00011432548 36 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.851126 1.8659 12.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432548 CCMSLIB00016339580 46009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851124 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46009 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 5738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851124 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5738 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 5037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851124 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5037 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 5830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851124 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5830 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 5594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851124 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5594 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 5232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851124 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5232 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 5238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851124 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5238 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851124 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45963 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851124 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45903 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851124 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45746 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851124 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45676 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851124 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45679 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 45749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851124 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45749 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00016339580 5047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851124 4.05866 8.0 0.0010070801 248.132 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5047 1 Candidate Methionine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.131 248.131 0 CCCCCC(=O)NC(CCSC)C(=O)O InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.131 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3S WUVVOUFAPBDGTP-UHFFFAOYSA-N WUVVOUFAPBDGTP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339580 CCMSLIB00005465439 83431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.851098 0.0 13.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83431 1 """methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 371.294 388.298 1 [H][C@@]12CC[C@]3([H])C=CCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@]2(CC[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H40O3 HDXFKPPIKDSQGU-HFCBJCDPSA-N HDXFKPPIKDSQGU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465439 CCMSLIB00012875035 11369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851094 4.3017 6.0 0.0010070801 234.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11369 1 (2R)-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 234.112 233.105 1 Cc1cc(C(=O)N2CCC[C@@H]2C(=O)O)ccc1 InChI=1S/C13H15NO3/c1-9-4-2-5-10(8-9)12(15)14-7-3-6-11(14)13(16)17/h2,4-5,8,11H,3,6-7H2,1H3,(H,16,17)/t11-/m1/s1 ITKCGEBAAOLKSC-LLVKDONJSA-N 1 Positive MSNLIB-POSITIVE 234.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H15NO3 ITKCGEBAAOLKSC-LLVKDONJSA-N ITKCGEBAAOLKSC mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012875035 CCMSLIB00010122665 48985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.851059 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48985 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006114412 8957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.851054 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8957 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00011432544 26088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851026 1.8659 16.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26088 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00011432544 26005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.851026 1.8659 16.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26005 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00013576126 66946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.851007 2.09288 6.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66946 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00016339626 75016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.850964 3.8857 11.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75016 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 51765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.850964 3.8857 11.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51765 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 74887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.850964 3.8857 11.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74887 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 74668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.850964 3.8857 11.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74668 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 75393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.850964 3.8857 11.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75393 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 51692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.850964 3.8857 11.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51692 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 51559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.850964 3.8857 11.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51559 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00005742410 66045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.850937 0.0 6.0 0.0 441.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66045 1 Massbank:PR311024 Diferuloyl putrescine ESI qTof Isolated Massbank Massbank M+H 441.202 0.0 1 OC(=NCCCCN=C(O)C=CC=1C=CC(O)=C(OC)C=1)C=CC=2C=CC(O)=C(OC)C=2 1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30) 3 Positive MASSBANK 441.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H28N2O6 CHEMZHJQHCVLFI-UHFFFAOYSA-N CHEMZHJQHCVLFI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3)|Diarylheptanoids Cinnamic acids and derivatives|Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005742410 CCMSLIB00005742410 3156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.850937 0.0 6.0 0.0 441.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_3156 1 Massbank:PR311024 Diferuloyl putrescine ESI qTof Isolated Massbank Massbank M+H 441.202 0.0 1 OC(=NCCCCN=C(O)C=CC=1C=CC(O)=C(OC)C=1)C=CC=2C=CC(O)=C(OC)C=2 1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30) 3 Positive MASSBANK 441.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H28N2O6 CHEMZHJQHCVLFI-UHFFFAOYSA-N CHEMZHJQHCVLFI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3)|Diarylheptanoids Cinnamic acids and derivatives|Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005742410 CCMSLIB00006114412 42776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.850887 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42776 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016340584 13293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.850852 0.0 8.0 0.0 369.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13293 1 Candidate Cadaverine-C18:0 (delta mass:266.2607) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 369.384 369.384 0 CCCCCCCCCCCCCCCCCC(=O)NCCCCCN InChI=1S/C23H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(26)25-22-19-16-18-21-24/h2-22,24H2,1H3,(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 369.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H48N2O XVQHSODCWYPRHY-UHFFFAOYSA-N XVQHSODCWYPRHY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340584 CCMSLIB00016340584 13186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.850852 0.0 8.0 0.0 369.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13186 1 Candidate Cadaverine-C18:0 (delta mass:266.2607) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 369.384 369.384 0 CCCCCCCCCCCCCCCCCC(=O)NCCCCCN InChI=1S/C23H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(26)25-22-19-16-18-21-24/h2-22,24H2,1H3,(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 369.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H48N2O XVQHSODCWYPRHY-UHFFFAOYSA-N XVQHSODCWYPRHY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340584 CCMSLIB00016340584 61353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.850852 0.0 8.0 0.0 369.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61353 1 Candidate Cadaverine-C18:0 (delta mass:266.2607) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 369.384 369.384 0 CCCCCCCCCCCCCCCCCC(=O)NCCCCCN InChI=1S/C23H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(26)25-22-19-16-18-21-24/h2-22,24H2,1H3,(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 369.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H48N2O XVQHSODCWYPRHY-UHFFFAOYSA-N XVQHSODCWYPRHY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340584 CCMSLIB00016340584 61276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.850852 0.0 8.0 0.0 369.384 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61276 1 Candidate Cadaverine-C18:0 (delta mass:266.2607) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 369.384 369.384 0 CCCCCCCCCCCCCCCCCC(=O)NCCCCCN InChI=1S/C23H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(26)25-22-19-16-18-21-24/h2-22,24H2,1H3,(H,25,26) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 369.384 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H48N2O XVQHSODCWYPRHY-UHFFFAOYSA-N XVQHSODCWYPRHY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340584 CCMSLIB00012361747 3413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.850792 0.0 6.0 0.0 162.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3413 1 (3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M]+ 162.112 162.112 1 C[N+](C)(C)C[C@H](O)CC(=O)O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1 PHIQHXFUZVPYII-ZCFIWIBFSA-O 1 Positive MSNLIB-POSITIVE 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012361747 CCMSLIB00013940615 56112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.850749 0.0 7.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56112 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00006581917 5216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.850723 2.39777 15.0 0.0009765625 407.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5216 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00006582187 64234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.850705 2.12304 15.0 0.0010070801 474.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64234 1 Val-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 474.357 491.361 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)9-6-17(3)20-7-8-21-19-15-24(32)23-14-18(31)10-12-29(23,5)22(19)11-13-28(20,21)4/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,26?,28-,29-/m1/s1 2 Positive BILELIB19 474.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 STPSGKIPCULXDW-RZUWVZROSA-N STPSGKIPCULXDW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582187 CCMSLIB00000567923 4322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8507 0.0 9.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4322 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00010113456 20342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.850612 3.71334 9.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20342 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00011432676 35849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.850557 3.65955 13.0 0.0020141602 550.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35849 1 Cit-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 550.385 549.378 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NC(NCCC[C@@H](C(O)=O)N)=O)=O)CC[C@@]4([H])[C@]3([H])C[C@H](O)C2C1 InChI=1S/C30H51N3O6/c1-17(6-9-26(36)33-28(39)32-14-4-5-24(31)27(37)38)20-7-8-21-19-16-25(35)23-15-18(34)10-12-30(23,3)22(19)11-13-29(20,21)2/h17-25,34-35H,4-16,31H2,1-3H3,(H,37,38)(H2,32,33,36,39)/t17-,18-,19+,20-,21+,22+,23?,24+,25+,29-,30-/m1/s1 1 Positive BILELIB19 550.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51N3O6 KRSBHLMRTWAXTC-RDCLRRNASA-N KRSBHLMRTWAXTC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432676 CCMSLIB00006118582 33059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.850547 2.16859 16.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33059 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118582 CCMSLIB00006114412 56964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.850538 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56964 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 86773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.85053 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86773 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013641246 4567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.8505 4.59573 7.0 0.0010070801 219.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4567 1 3-hydroxypropionyl lysine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 219.134 218.127 1 NCCCC[C@H](NC(=O)CCO)C(=O)O """InChI=1S/C9H18N2O4/c10-5-2-1-3-7(9(14)15)11-8(13)4-6-12/h7,12H,1-6,10H2,(H,11,13)(H,14,15)/t7-/m0/s1""" """InChI=1S/C9H18N2O4/c10-5-2-1-3-7(9(14)15)11-8(13)4-6-12/h7,12H,1-6,10H2,(H,11,13)(H,14,15)/t7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 219.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N2O4 RYWGMYXJZZQVIX-ZETCQYMHSA-N RYWGMYXJZZQVIX Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641246 CCMSLIB00006437674 32928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.85048 36.00277 11.0 0.009979248 277.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32928 1 6-Shogaol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 277.18 276.173 1 O=C(C=CCCCCC)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3 1 Positive BMDMS-NP 277.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24O3 OQWKEEOHDMUXEO-UHFFFAOYSA-N OQWKEEOHDMUXEO Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437674 CCMSLIB00006114412 10097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.850453 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10097 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00011432510 83879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.850356 1.691 11.0 0.0009765625 577.506 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83879 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00006582132 18489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.850347 0.0 6.0 0.0 514.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18489 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 514.35 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 514.35 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582132 CCMSLIB00013583465 40310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.850334 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40310 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00016340755 87657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.850325 0.0 9.0 0.0 386.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87657 1 Candidate Taurine-C18:3 (delta mass:260.2138) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 386.236 386.236 0 CCCCCCCCCCCC=CC=CC=CC(=O)NCCS(=O)(=O)O InChI=1S/C20H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h12-17H,2-11,18-19H2,1H3,(H,21,22)(H,23,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 386.236 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H35NO4S NDLFRAUWGUSGAL-UHFFFAOYSA-N NDLFRAUWGUSGAL Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340755 CCMSLIB00006582245 79770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.85032 2.1123 15.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79770 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00013576709 70030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.850269 0.0 10.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70030 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.05 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576709 CCMSLIB00005464808 42859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.850251 5.12236 13.0 0.0019836426 387.254 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42859 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00016339706 87065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.850248 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87065 1 Candidate 2-aminovaleric acid-C10:0 (delta mass:154.1351) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCC(=O)NC(CCC)C(=O)O InChI=1S/C15H29NO3/c1-3-5-6-7-8-9-10-12-14(17)16-13(11-4-2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 VUIBRYHAYZIKCJ-UHFFFAOYSA-N VUIBRYHAYZIKCJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339706 CCMSLIB00016339706 86773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.850248 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86773 1 Candidate 2-aminovaleric acid-C10:0 (delta mass:154.1351) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCC(=O)NC(CCC)C(=O)O InChI=1S/C15H29NO3/c1-3-5-6-7-8-9-10-12-14(17)16-13(11-4-2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 VUIBRYHAYZIKCJ-UHFFFAOYSA-N VUIBRYHAYZIKCJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339706 CCMSLIB00016339706 6423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.850248 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6423 1 Candidate 2-aminovaleric acid-C10:0 (delta mass:154.1351) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCC(=O)NC(CCC)C(=O)O InChI=1S/C15H29NO3/c1-3-5-6-7-8-9-10-12-14(17)16-13(11-4-2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 VUIBRYHAYZIKCJ-UHFFFAOYSA-N VUIBRYHAYZIKCJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339706 CCMSLIB00016339706 6217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.850248 3.58739 7.0 0.0009765625 272.222 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6217 1 Candidate 2-aminovaleric acid-C10:0 (delta mass:154.1351) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCC(=O)NC(CCC)C(=O)O InChI=1S/C15H29NO3/c1-3-5-6-7-8-9-10-12-14(17)16-13(11-4-2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 VUIBRYHAYZIKCJ-UHFFFAOYSA-N VUIBRYHAYZIKCJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339706 CCMSLIB00006582072 61543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.850199 0.0 11.0 0.0 520.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61543 1 Tyr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 520.342 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 2 Positive BILELIB19 520.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-NVBOXNOUSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582072 CCMSLIB00016341804 24199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.850185 2.02886 15.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24199 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 24157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.850185 2.02886 15.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24157 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 24194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.850185 2.02886 15.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24194 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00005465348 42658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.850171 2.61621 15.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42658 1 """(4R)-4-((3R,5S,7S,9S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 [H][C@]12[C@@]3([C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]1(C)[C@@H]([C@@H](CCC(O)=O)C)CC2)[H] """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465348 CCMSLIB00011434996 88305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.850154 0.0 12.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88305 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 88284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.850154 0.0 12.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88284 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 81437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.850154 0.0 12.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81437 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 88181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.850154 0.0 12.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88181 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00010122198 7825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.850145 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7825 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122198 CCMSLIB00003139832 19942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.8501 0.0 13.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19942 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00003139832 19776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.8501 0.0 13.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19776 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00006584493 25990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.849978 1.80733 15.0 0.0009765625 540.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25990 1 Met-gMCA ESI qToF Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-HLCSIKPNSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584493 CCMSLIB00006118003 50171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.849895 2.01293 11.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50171 1 Tauroursodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118003 CCMSLIB00013576644 56647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.849815 0.0 6.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56647 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00010122665 50211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.849809 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50211 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00016339579 82468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849753 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82468 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 82867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849753 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82867 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 48479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.849753 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48479 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 48455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.849753 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48455 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 48612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.849753 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48612 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 82700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849753 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82700 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 82425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849753 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82425 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 81664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849753 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81664 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 48797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.849753 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48797 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00006582130 71032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849689 0.0 13.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71032 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582130 CCMSLIB00006582130 71033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849689 0.0 13.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71033 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582130 CCMSLIB00006582130 71022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849689 0.0 13.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71022 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582130 CCMSLIB00006582130 71023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849689 0.0 13.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71023 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582130 CCMSLIB00006582130 71020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849689 0.0 13.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71020 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582130 CCMSLIB00006582130 71021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849689 0.0 13.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71021 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582130 CCMSLIB00003138970 25837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.849687 0.0 11.0 0.0 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25837 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00003136426 66315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849667 0.0 7.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66315 1 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 263.237 0.0 1 2420566 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136426 CCMSLIB00013576791 32099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.849651 0.0 6.0 0.0 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32099 1 Advantame (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.195 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576791 CCMSLIB00006582033 13090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849649 1.98643 12.0 0.0010375977 522.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13090 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006582033 13098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849649 1.98643 12.0 0.0010375977 522.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13098 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00011432562 16389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849647 1.59465 12.0 0.0009765625 612.402 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16389 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00005720581 4964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84964 0.0 6.0 0.0 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4964 1 BIS(2-ETHYLHEXYL)PHTHALATE ESI qTof Commercial Andrew D. Patterson Philip Smith [M+H]+ 391.285 390.277 1 117-81-7 8343 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 1 Positive PSU-MSMLS 391.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720581 CCMSLIB00003137028 70706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.84963 0.0 7.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70706 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1 599542 3 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00003140107 11179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.849622 10.55822 11.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_11179 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 11177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.849622 10.55822 11.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_11177 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00006114412 62135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.849612 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62135 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016341866 31897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.849588 1.94393 8.0 0.0009765625 502.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31897 1 Histamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 502.364 501.357 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1171 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47N3O4/c1-17(4-7-26(35)36)21-5-6-22-27-23(14-25(34)29(21,22)3)28(2)10-8-19(12-18(28)13-24(27)33)31-11-9-20-15-30-16-32-20/h15-19,21-25,27,31,33-34H,4-14H2,1-3H3,(H,30,32)(H,35,36)/t17-,18+,19?,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 502.364 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O4 LZHVBRBRMNHYKX-WOJFTJRQSA-N LZHVBRBRMNHYKX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341866 CCMSLIB00013576462 25168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84958 2.09288 9.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25168 1 Advantame (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576462 CCMSLIB00006582252 78662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849552 0.0 15.0 0.0 524.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78662 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582252 CCMSLIB00003138638 13607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.849546 0.0 6.0 0.0 250.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13607 1 Spectral Match to 2,4,6-Triallyloxy-1,3,5-triazine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 250.119 0.0 1 101371 3 Positive GNPS-NIST14-MATCHES 250.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138638 CCMSLIB00003138638 12825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.849546 0.0 6.0 0.0 250.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12825 1 Spectral Match to 2,4,6-Triallyloxy-1,3,5-triazine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 250.119 0.0 1 101371 3 Positive GNPS-NIST14-MATCHES 250.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138638 CCMSLIB00003138638 61041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.849546 0.0 6.0 0.0 250.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61041 1 Spectral Match to 2,4,6-Triallyloxy-1,3,5-triazine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 250.119 0.0 1 101371 3 Positive GNPS-NIST14-MATCHES 250.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138638 CCMSLIB00003138638 13609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.849546 0.0 6.0 0.0 250.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13609 1 Spectral Match to 2,4,6-Triallyloxy-1,3,5-triazine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 250.119 0.0 1 101371 3 Positive GNPS-NIST14-MATCHES 250.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138638 CCMSLIB00006582033 67906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849543 0.0 11.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67906 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006582033 67909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849543 0.0 11.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67909 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00011432467 41792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.849535 4.48215 9.0 0.0020141602 449.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41792 1 1,3-diaminopropane-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 449.374 448.366 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O3/c1-17(5-8-24(32)29-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,30-31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1 1 Positive BILELIB19 449.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O3 CKINLYUESGTGNK-KYNCMJSCSA-N CKINLYUESGTGNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432467 CCMSLIB00010011013 63066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.849519 35.74757 6.0 0.015991211 447.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63066 1 tryptamine-C20:4 ESI qTof Crude Dorrestein Emily Gentry M+H 447.337 446.33 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCC=CCC=CCC=CCC=CCCCCC InChI=1S/C30H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h6-7,9-10,12-13,15-16,19-22,26,32H,2-5,8,11,14,17-18,23-25H2,1H3,(H,31,33) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 447.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H42N2O GWWBTQDKZNVSMV-UHFFFAOYSA-N GWWBTQDKZNVSMV Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011013 CCMSLIB00011432618 37089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.849489 3.61352 12.0 0.0020141602 557.393 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37089 1 Phe-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 557.395 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 557.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432618 CCMSLIB00012369246 67156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.849463 28.60211 6.0 0.011016846 385.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67156 1 STL218838 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 385.176 384.169 1 COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1cc(OC)ccc1 InChI=1S/C21H24N2O5/c1-27-17-10-6-9-16(14-17)20(25)22-12-11-19(24)23-18(21(26)28-2)13-15-7-4-3-5-8-15/h3-10,14,18H,11-13H2,1-2H3,(H,22,25)(H,23,24) ZPQUNYVTGWOHGQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 385.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H24N2O5 ZPQUNYVTGWOHGQ-UHFFFAOYSA-N ZPQUNYVTGWOHGQ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012369246 CCMSLIB00006582041 23730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.849462 0.0 10.0 0.0 470.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23730 1 Ile/Leu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 470.363 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 470.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582041 CCMSLIB00005464768 84980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849462 0.0 14.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84980 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464768 CCMSLIB00016341301 2957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.84943 0.0 6.0 0.0 439.332 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2957 1 Candidate Serotonin-C18:2 (delta mass:262.2299) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 439.332 439.332 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h14-19,22-23,30-31H,2-13,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 439.332 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O2 QTYQPQNNHQYQDM-UHFFFAOYSA-N QTYQPQNNHQYQDM Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341301 CCMSLIB00013576709 1554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.849417 0.0 12.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1554 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.05 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576709 CCMSLIB00010109855 51631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.849415 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51631 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00010010939 1176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84937 2.85007 10.0 0.0010070801 353.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1176 1 putrescine-C18:1 ESI qTof Crude Dorrestein Emily Gentry M+H 353.353 352.345 1 O=C(NCCCCN)CCCCCCCC=CCCCCCCCC InChI=1S/C22H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-21-18-17-20-23/h9-10H,2-8,11-21,23H2,1H3,(H,24,25) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 353.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H44N2O DFNIEKRQMJEIIT-UHFFFAOYSA-N DFNIEKRQMJEIIT Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010939 CCMSLIB00006584483 25983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.849369 1.93621 13.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25983 1 Ile/Leu-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-WIGMELMQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584483 CCMSLIB00006584483 25999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.849369 1.93621 13.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25999 1 Ile/Leu-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-WIGMELMQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584483 CCMSLIB00006582287 28374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849321 4.09107 12.0 0.0020141602 492.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28374 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00006582755 45 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.849304 3.51906 12.0 0.0020141602 572.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45 1 Tyr-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-JEDQFPGTSA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582755 CCMSLIB00013641072 42153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.849273 5.29741 7.0 0.0010070801 190.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42153 1 3-hydroxybutyroyl GABA [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 190.108 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 190.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641072 CCMSLIB00013641072 42148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.849273 5.29741 7.0 0.0010070801 190.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42148 1 3-hydroxybutyroyl GABA [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 190.108 189.1 1 CC(O)CC(=O)NCCCC(=O)O """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)""" """InChI=1S/C8H15NO4/c1-6(10)5-7(11)9-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 190.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4 IPVVKDUGAUPXMW-UHFFFAOYSA-N IPVVKDUGAUPXMW Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641072 CCMSLIB00006452087 20154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849222 102.07508 6.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20154 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00005464704 79321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.849177 0.0 14.0 0.0 361.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79321 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00006114450 64417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.849134 0.0 6.0 0.0 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64417 1 Guanine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 152.057 0.0 1 c1[nH]c2c(=O)[nH]c(nc2n1)N InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) 1 Positive BIRMINGHAM-UHPLC-MS-POS 152.057 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N UYTPUPDQBNUYGX Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114450 CCMSLIB00003138017 59154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.84913 4.29066 8.0 0.0009918213 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59154 1 Spectral Match to Dodecanedioic acid from NIST14 ESI QQQ Isolated Data from Chris Turck Data deposited by fevargas M+H 231.158 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138017 CCMSLIB00006582686 50254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.849119 1.78742 7.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50254 1 His-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-24(35)33-23(28(38)39)12-17-14-31-15-32-17)19-5-6-20-25-21(9-11-29(19,20)2)30(3)10-8-18(34)13-22(30)26(36)27(25)37/h14-16,18-23,25-27,34,36-37H,4-13H2,1-3H3,(H,31,32)(H,33,35)(H,38,39)/t16-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 AUVLSPFJDNTZKO-GJPUTUCKSA-N AUVLSPFJDNTZKO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582686 CCMSLIB00006582686 50242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.849119 1.78742 7.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50242 1 His-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-24(35)33-23(28(38)39)12-17-14-31-15-32-17)19-5-6-20-25-21(9-11-29(19,20)2)30(3)10-8-18(34)13-22(30)26(36)27(25)37/h14-16,18-23,25-27,34,36-37H,4-13H2,1-3H3,(H,31,32)(H,33,35)(H,38,39)/t16-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 AUVLSPFJDNTZKO-GJPUTUCKSA-N AUVLSPFJDNTZKO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582686 CCMSLIB00006582686 50470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.849119 1.78742 7.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50470 1 His-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-24(35)33-23(28(38)39)12-17-14-31-15-32-17)19-5-6-20-25-21(9-11-29(19,20)2)30(3)10-8-18(34)13-22(30)26(36)27(25)37/h14-16,18-23,25-27,34,36-37H,4-13H2,1-3H3,(H,31,32)(H,33,35)(H,38,39)/t16-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 AUVLSPFJDNTZKO-GJPUTUCKSA-N AUVLSPFJDNTZKO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582686 CCMSLIB00006582686 50391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.849119 1.78742 7.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50391 1 His-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-24(35)33-23(28(38)39)12-17-14-31-15-32-17)19-5-6-20-25-21(9-11-29(19,20)2)30(3)10-8-18(34)13-22(30)26(36)27(25)37/h14-16,18-23,25-27,34,36-37H,4-13H2,1-3H3,(H,31,32)(H,33,35)(H,38,39)/t16-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 AUVLSPFJDNTZKO-GJPUTUCKSA-N AUVLSPFJDNTZKO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582686 CCMSLIB00006582686 50303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.849119 1.78742 7.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50303 1 His-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-24(35)33-23(28(38)39)12-17-14-31-15-32-17)19-5-6-20-25-21(9-11-29(19,20)2)30(3)10-8-18(34)13-22(30)26(36)27(25)37/h14-16,18-23,25-27,34,36-37H,4-13H2,1-3H3,(H,31,32)(H,33,35)(H,38,39)/t16-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 AUVLSPFJDNTZKO-GJPUTUCKSA-N AUVLSPFJDNTZKO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582686 CCMSLIB00006582686 50543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.849119 1.78742 7.0 0.0009765625 546.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50543 1 His-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 546.354 545.346 1 C[C@H](CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-24(35)33-23(28(38)39)12-17-14-31-15-32-17)19-5-6-20-25-21(9-11-29(19,20)2)30(3)10-8-18(34)13-22(30)26(36)27(25)37/h14-16,18-23,25-27,34,36-37H,4-13H2,1-3H3,(H,31,32)(H,33,35)(H,38,39)/t16-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 546.354 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 AUVLSPFJDNTZKO-GJPUTUCKSA-N AUVLSPFJDNTZKO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582686 CCMSLIB00006114412 83015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.849059 4.1076 11.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83015 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016222936 83964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.849014 2.78142 6.0 0.0009765625 351.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83964 1 penicillin v [CCS=184.6785430908203] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 351.102 350.094 1 CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22) 1 Positive GNPS-ION-MOBILITY-LIBRARY 351.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H18N2O5S BPLBGHOLXOTWMN-UHFFFAOYSA-N BPLBGHOLXOTWMN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues β-lactams Penicillins Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016222936 CCMSLIB00010124782 65207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.849009 0.0 11.0 0.0 289.216 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65207 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 289.216 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 289.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124782 CCMSLIB00010124782 4349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.849009 0.0 11.0 0.0 289.216 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4349 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 289.216 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 289.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124782 CCMSLIB00006582033 35111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.849003 3.85601 10.0 0.0020141602 522.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35111 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006582033 35109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.849003 3.85601 10.0 0.0020141602 522.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35109 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006114412 15710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848983 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15710 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010011313 55089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848972 8.51656 6.0 0.0039978027 469.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55089 1 tryptamine-C21:0 ESI qTof Crude Dorrestein Emily Gentry M+H 469.415 468.408 1 CCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.415 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011313 CCMSLIB00010011313 55115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848972 8.51656 6.0 0.0039978027 469.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55115 1 tryptamine-C21:0 ESI qTof Crude Dorrestein Emily Gentry M+H 469.415 468.408 1 CCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.415 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011313 CCMSLIB00010011313 55047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848972 8.51656 6.0 0.0039978027 469.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55047 1 tryptamine-C21:0 ESI qTof Crude Dorrestein Emily Gentry M+H 469.415 468.408 1 CCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.415 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011313 CCMSLIB00010011313 24995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848972 8.51656 6.0 0.0039978027 469.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24995 1 tryptamine-C21:0 ESI qTof Crude Dorrestein Emily Gentry M+H 469.415 468.408 1 CCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.415 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011313 CCMSLIB00010011313 25109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848972 8.51656 6.0 0.0039978027 469.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25109 1 tryptamine-C21:0 ESI qTof Crude Dorrestein Emily Gentry M+H 469.415 468.408 1 CCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.415 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011313 CCMSLIB00010011313 25073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848972 8.51656 6.0 0.0039978027 469.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25073 1 tryptamine-C21:0 ESI qTof Crude Dorrestein Emily Gentry M+H 469.415 468.408 1 CCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 469.415 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H52N2O XDCACMUWLVYIPM-UHFFFAOYSA-N XDCACMUWLVYIPM Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011313 CCMSLIB00006582244 55108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848966 2.09663 14.0 0.0010070801 480.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55108 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00006582244 55106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848966 2.09663 14.0 0.0010070801 480.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55106 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00006582244 55104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848966 2.09663 14.0 0.0010070801 480.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55104 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00013576126 9708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848946 2.09288 6.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9708 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00005766958 1308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.848908 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1308 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00011435576 36184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.848876 2.73374 10.0 0.0010070801 368.388 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36184 1 amylamine-C19:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 368.389 367.381 1 CCCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C24H49NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24(26)25-23-21-6-4-2/h3-23H2,1-2H3,(H,25,26) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 368.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H49NO JXXASSOMEFVMFO-UHFFFAOYSA-N JXXASSOMEFVMFO Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435576 CCMSLIB00011435576 36467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.848876 2.73374 10.0 0.0010070801 368.388 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36467 1 amylamine-C19:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 368.389 367.381 1 CCCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C24H49NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24(26)25-23-21-6-4-2/h3-23H2,1-2H3,(H,25,26) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 368.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H49NO JXXASSOMEFVMFO-UHFFFAOYSA-N JXXASSOMEFVMFO Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435576 CCMSLIB00011435576 36870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.848876 2.73374 10.0 0.0010070801 368.388 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36870 1 amylamine-C19:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 368.389 367.381 1 CCCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C24H49NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24(26)25-23-21-6-4-2/h3-23H2,1-2H3,(H,25,26) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 368.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H49NO JXXASSOMEFVMFO-UHFFFAOYSA-N JXXASSOMEFVMFO Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435576 CCMSLIB00003138970 15475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.848871 2.644 10.0 0.0009765625 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15475 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00011432540 62693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.84879 1.81723 14.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62693 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432540 CCMSLIB00010120210 58594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848788 2.57378 14.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58594 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00016339106 25394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.848756 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25394 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00010114531 47011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.848751 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47011 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00013583274 73124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.848716 2.44674 8.0 0.0009765625 399.127 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73124 1 RIBOFLAVIN ESI Orbitrap Commercial Aron David Hattan M+Na 399.128 376.138 1 83-88-5 CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 1 Positive GNPS-LIBRARY 399.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H20N4O6 AUNGANRZJHBGPY-SCRDCRAPSA-N AUNGANRZJHBGPY Organoheterocyclic compounds Pteridines and derivatives Alloxazines and isoalloxazines Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583274 CCMSLIB00010122665 1317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.84869 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1317 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010114531 3017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.848617 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3017 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00016339579 17321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84858 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17321 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 19030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84858 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19030 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 18485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84858 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18485 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 18433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84858 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18433 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 80508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84858 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80508 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 80045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84858 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80045 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 80252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84858 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80252 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 80074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84858 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80074 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 18795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84858 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18795 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00005435582 2131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.84857 2.0881 15.0 0.0010070801 482.293 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2131 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.294 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 482.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435582 CCMSLIB00004716316 16320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848544 2.09421 17.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16320 1 Glycocholic Acid ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF025253 [M+H]+ 466.316 0.0 1 C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004716316 CCMSLIB00006582629 26078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.848505 1.6598 10.0 0.0009765625 588.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26078 1 Citrulline-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 588.362 565.373 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-23(35)33-22(27(38)39)5-4-14-32-28(31)40)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(34)15-21(30)25(36)26(24)37/h16-22,24-26,34,36-37H,4-15H2,1-3H3,(H,33,35)(H,38,39)(H3,31,32,40)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 588.362 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-UPLFVSOVSA-N DEGZERHELDWHIJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582629 CCMSLIB00016211983 56697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.848495 0.0 8.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56697 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00005435973 60517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.848492 0.0 16.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60517 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-H2O+H 391.284 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435973 CCMSLIB00012853373 58240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848329 0.0 10.0 0.0 258.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58240 1 Z1365934657 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 258.135 257.128 1 CC1CCCN1C(=O)c1ccc(-c2n[nH]nn2)cc1 InChI=1S/C13H15N5O/c1-9-3-2-8-18(9)13(19)11-6-4-10(5-7-11)12-14-16-17-15-12/h4-7,9H,2-3,8H2,1H3,(H,14,15,16,17) YONLUBDXWTXNSN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 258.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H15N5O YONLUBDXWTXNSN-UHFFFAOYSA-N YONLUBDXWTXNSN Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012853373 CCMSLIB00012853373 58216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848329 0.0 10.0 0.0 258.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58216 1 Z1365934657 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 258.135 257.128 1 CC1CCCN1C(=O)c1ccc(-c2n[nH]nn2)cc1 InChI=1S/C13H15N5O/c1-9-3-2-8-18(9)13(19)11-6-4-10(5-7-11)12-14-16-17-15-12/h4-7,9H,2-3,8H2,1H3,(H,14,15,16,17) YONLUBDXWTXNSN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 258.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H15N5O YONLUBDXWTXNSN-UHFFFAOYSA-N YONLUBDXWTXNSN Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012853373 CCMSLIB00012853373 58209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848329 0.0 10.0 0.0 258.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58209 1 Z1365934657 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 258.135 257.128 1 CC1CCCN1C(=O)c1ccc(-c2n[nH]nn2)cc1 InChI=1S/C13H15N5O/c1-9-3-2-8-18(9)13(19)11-6-4-10(5-7-11)12-14-16-17-15-12/h4-7,9H,2-3,8H2,1H3,(H,14,15,16,17) YONLUBDXWTXNSN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 258.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H15N5O YONLUBDXWTXNSN-UHFFFAOYSA-N YONLUBDXWTXNSN Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012853373 CCMSLIB00006582408 21939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.848327 5.48519 12.0 0.0030517578 556.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21939 1 Tyr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(4-13-30(38)34-28(31(39)40)16-20-5-8-22(35)9-6-20)25-11-12-26-24-10-7-21-17-23(36)14-15-32(21,2)27(24)18-29(37)33(25,26)3/h5-6,8-9,19,21,23-29,35-37H,4,7,10-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 NABZNAJLBCRTJM-LAYWWTAYSA-N NABZNAJLBCRTJM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582408 CCMSLIB00010010612 36182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848322 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36182 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00010010612 52748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848322 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52748 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00011432534 16329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848319 3.62089 14.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16329 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 16343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848319 3.62089 14.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16343 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00016339579 55080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848313 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55080 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 54947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848313 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54947 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 55250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848313 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55250 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 25193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848313 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25193 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 24120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848313 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24120 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 25052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848313 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25052 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 54969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848313 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54969 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 24848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848313 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24848 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 24812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.848313 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24812 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00013576125 83591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.848292 0.0 13.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83591 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00005464535 32232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848279 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32232 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005465619 62871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.84824 1.98913 6.0 0.0010070801 506.292 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62871 1 """2-((4R)-4-((5S,9S,10S,12R,13R,14S,17R)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 506.291 483.302 1 [H][C@@]12CC[C@]3([H])CCCC[C@]3(C)[C@H]1C[C@@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO5S/c1-17(7-12-24(29)27-14-15-33(30,31)32)20-10-11-21-19-9-8-18-6-4-5-13-25(18,2)22(19)16-23(28)26(20,21)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18+,19+,20-,21+,22+,23-,25+,26-/m1/s1""" 1 Positive BILELIB19 506.291 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S JTTGPCRBDUOCGG-NMRNMTQVSA-N JTTGPCRBDUOCGG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465619 CCMSLIB00003139832 65932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.848178 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65932 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00005464980 7019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.848154 0.0 14.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7019 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.294 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464980 CCMSLIB00005435819 65058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.848131 0.0 14.0 0.0 626.217 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65058 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 626.217 0.0 0 3 Positive GNPS-LIBRARY 626.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435819 CCMSLIB00005435819 65135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.848131 0.0 14.0 0.0 626.217 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65135 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 626.217 0.0 0 3 Positive GNPS-LIBRARY 626.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435819 CCMSLIB00005435819 65089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.848131 0.0 14.0 0.0 626.217 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65089 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 626.217 0.0 0 3 Positive GNPS-LIBRARY 626.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435819 CCMSLIB00005435819 65117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.848131 0.0 14.0 0.0 626.217 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65117 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 626.217 0.0 0 3 Positive GNPS-LIBRARY 626.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435819 CCMSLIB00005435819 64963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.848131 0.0 14.0 0.0 626.217 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64963 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 626.217 0.0 0 3 Positive GNPS-LIBRARY 626.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435819 CCMSLIB00005435819 64999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.848131 0.0 14.0 0.0 626.217 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64999 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 626.217 0.0 0 3 Positive GNPS-LIBRARY 626.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435819 CCMSLIB00005435819 65223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.848131 0.0 14.0 0.0 626.217 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65223 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 626.217 0.0 0 3 Positive GNPS-LIBRARY 626.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435819 CCMSLIB00005435819 65279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.848131 0.0 14.0 0.0 626.217 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65279 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 626.217 0.0 0 3 Positive GNPS-LIBRARY 626.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435819 CCMSLIB00010109855 25203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.848034 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25203 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00003140225 63361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.848011 2.52243 8.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_63361 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 63327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.848011 2.52243 8.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_63327 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00006114412 19514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19514 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20068 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 15074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_15074 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19841 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20150 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19933 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19886 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20102 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19650 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19613 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19668 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19787 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19783 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19826 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20119 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20115 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19996 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84798 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19598 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005766958 63746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847966 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63746 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006582001 67891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.847931 0.0 15.0 0.0 556.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67891 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582001 CCMSLIB00016339626 68190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847916 3.8857 10.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68190 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 30715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.847916 3.8857 10.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30715 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 29416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.847916 3.8857 10.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29416 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 68379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847916 3.8857 10.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68379 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 29075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.847916 3.8857 10.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29075 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 68320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847916 3.8857 10.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68320 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016339626 29301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.847916 3.8857 10.0 0.0010070801 259.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29301 1 Candidate Arginine-C5:0 (delta mass:84.057) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 259.176 259.176 0 CCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H22N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 259.176 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N4O3 IUUPGXXCQLFGFV-UHFFFAOYSA-N IUUPGXXCQLFGFV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339626 CCMSLIB00016340262 29693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.847895 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29693 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016212502 62903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.847895 2.66972 11.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62903 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00016212502 3955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.847895 2.66972 11.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3955 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00016212502 3886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.847895 2.66972 11.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3886 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00016212502 3729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.847895 2.66972 11.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3729 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00016212502 62924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.847895 2.66972 11.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62924 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00016340262 68515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847895 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68515 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016212502 3878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.847895 2.66972 11.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3878 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00016340262 68173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847895 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68173 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 68538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847895 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68538 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 29661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.847895 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29661 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 29043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.847895 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29043 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016212502 62901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.847895 2.66972 11.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62901 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00011436005 59450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.847843 3.01105 13.0 0.0009765625 324.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59450 1 amylamine-C16:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 324.326 323.319 1 O=C(NCCCCC)CCCCCCCC=CCCCCCC InChI=1S/C21H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h10-11H,3-9,12-20H2,1-2H3,(H,22,23) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 324.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H41NO OXAJJJGPYNZWOW-UHFFFAOYSA-N OXAJJJGPYNZWOW Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436005 CCMSLIB00016341908 54932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847818 3.60716 12.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54932 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 54951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847818 3.60716 12.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54951 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 54960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847818 3.60716 12.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54960 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00006582361 21921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.847812 2.28 13.0 0.0009765625 428.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21921 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582361 CCMSLIB00005464704 25304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.847795 2.70312 14.0 0.0009765625 361.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25304 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00006680044 8279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847779 1.88769 16.0 0.0009765625 517.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8279 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00011432500 26089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.847776 1.79069 8.0 0.0009765625 545.357 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26089 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 545.356 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(N[C@@H](CCCN)C(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 545.356 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432500 CCMSLIB00005465151 22036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.847762 0.0 12.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22036 1 """(4R)-4-((3R,4R,5S,7R,9S,10R,13R,14S,17R)-3,4,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@]12[C@@H](CC[C@@H]2[C@H](C)CCC(O)=O)[C@]3([H])[C@H](O)C[C@@H]4[C@@H](O)[C@H](O)CC[C@]4(C)[C@H]3CC1 """InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18-,19-,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 AIHWGPJJINPTRP-GYNBETSRSA-N AIHWGPJJINPTRP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465151 CCMSLIB00005464535 63501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.847743 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63501 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00013015818 58626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.847712 0.0 9.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58626 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00010114531 21550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.847704 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21550 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005464868 1329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.847633 2.61621 12.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1329 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-NSYKHXCCSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464868 CCMSLIB00006582266 397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.847622 2.07066 13.0 0.0010070801 486.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_397 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582266 CCMSLIB00006582266 413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.847622 2.07066 13.0 0.0010070801 486.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_413 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582266 CCMSLIB00006123928 939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847581 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_939 1 (�)-alpha-Bisabolol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123928 CCMSLIB00005733063 54123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847574 0.0 7.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54123 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00005733063 36345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.847574 0.0 7.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36345 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00006582015 48716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.847536 1.98103 15.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48716 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00012877435 63925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63925 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 63908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63908 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 20594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20594 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 20629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20629 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 64034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64034 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 20679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20679 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 63992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63992 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 63794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63794 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 63783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63783 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 63867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63867 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 64059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64059 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 63845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63845 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 20722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20722 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 20603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20603 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00010122198 30044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847383 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30044 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122198 CCMSLIB00012877435 63779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63779 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 63960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63960 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 20591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20591 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 20658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20658 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 20641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20641 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 20672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20672 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 20762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20762 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 63889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63889 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 20684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20684 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 63920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63920 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 20584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20584 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 63769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847383 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63769 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00005464808 66818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847357 0.0 13.0 0.0 387.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66818 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00012176430 24572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847344 5.32974 6.0 0.0009918213 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24572 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00011432462 62735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.847301 2.0411 19.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62735 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00011432536 17338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847225 1.93621 15.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17338 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432536 CCMSLIB00011432536 17352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847225 1.93621 15.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17352 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432536 CCMSLIB00006582117 2875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847132 2.1123 15.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2875 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582117 CCMSLIB00013576260 40506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.847085 4.61517 8.0 0.0010070801 218.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40506 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00011432476 35847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.847021 1.93221 19.0 0.0009765625 505.412 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35847 1 Agmatine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 505.411 504.404 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O3/c1-18(6-9-25(36)32-14-4-5-15-33-27(30)31)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(34)16-19(28)17-24(26)35/h18-24,26,34-35H,4-17H2,1-3H3,(H,32,36)(H4,30,31,33)/t18-,19+,20-,21-,22+,23+,24-,26+,28+,29-/m1/s1 1 Positive BILELIB19 505.411 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O3 FPTHYTPDVJLPTB-QEKNZLCGSA-N FPTHYTPDVJLPTB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432476 CCMSLIB00005464768 40307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.847013 0.0 14.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40307 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464768 CCMSLIB00006581911 34725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.847009 0.0 12.0 0.0 409.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34725 1 alpha-muricholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 409.295 408.288 1 C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1""" DKPMWHFRUGMUKF-GDYCBZMLSA-N 1 Positive GNPS-SCIEX-LIBRARY 409.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-GDYCBZMLSA-N DKPMWHFRUGMUKF Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581911 CCMSLIB00010114531 4295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846975 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4295 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00011432462 22139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846938 0.0 19.0 0.0 493.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22139 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00006582340 40566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846931 2.1123 12.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40566 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582340 CCMSLIB00016340133 86658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86658 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 6041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6041 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 6007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6007 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 6187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6187 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 6051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6051 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 6096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6096 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 6142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6142 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 87166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87166 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 87164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87164 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 6005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6005 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 86734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86734 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 86448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86448 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 86229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86229 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 86614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86614 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 86589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86589 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 86511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86511 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 86444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86444 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 6115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6115 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 87171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87171 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 5855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5855 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 86493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846924 0.0 7.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86493 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016341330 57138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.846917 0.0 6.0 0.0 444.42 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57138 1 Candidate 2-phenethylamine-C22:0 (delta mass:322.3234) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 444.42 444.42 0 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccccc1 InChI=1S/C30H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(32)31-28-27-29-24-21-20-22-25-29/h20-22,24-25H,2-19,23,26-28H2,1H3,(H,31,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 444.42 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C30H53NO LQGGTHMVCAITRE-UHFFFAOYSA-N LQGGTHMVCAITRE Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341330 CCMSLIB00003139779 47204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846913 0.0 6.0 0.0 198.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47204 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1 372758 3 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00001059657 57259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.846881 3.494 7.0 0.0010070801 288.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57259 1 phenylethylamide 287 LC-ESI qTof Other HW HW M+H 288.231 0.0 0 3 Positive GNPS-LIBRARY 288.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001059657 CCMSLIB00005464979 19790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.846865 0.0 16.0 0.0 389.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19790 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00013015818 24227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846825 0.0 10.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24227 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00013576291 14825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846819 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14825 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582184 80928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846813 3.74134 8.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80928 1 Tyr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-30(38)34-28(31(39)40)16-20-5-7-21(35)8-6-20)24-9-10-25-23-18-29(37)27-17-22(36)12-14-33(27,3)26(23)13-15-32(24,25)2/h5-8,19,22-29,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 JCVJAOJXYPLYNK-FWTLTIHGSA-N JCVJAOJXYPLYNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582184 CCMSLIB00013576125 48491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.846812 2.19306 8.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48491 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00005464704 56406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846789 0.0 14.0 0.0 361.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56406 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00011434811 44772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846779 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44772 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00006582135 17023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846779 2.25638 11.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17023 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00011434811 33872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846779 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33872 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 44813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846779 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44813 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 33938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846779 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33938 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 45198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846779 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45198 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 34625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846779 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34625 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00005464855 64839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846746 2.03333 13.0 0.0009765625 480.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64839 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 480.278 515.292 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(NCCS(=O)(O)=O)=O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,22-,24+,25+,26-/m1/s1""" 1 Positive BILELIB19 480.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-GLHJPAOKSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464855 CCMSLIB00006582753 26042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846739 0.0 9.0 0.0 595.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26042 1 Trp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32-,34-,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-OCPXEBAWSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582753 CCMSLIB00006582401 19533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846632 2.03719 16.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19533 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00013641246 73595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.846625 0.0 6.0 0.0 219.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73595 1 3-hydroxypropionyl lysine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 219.134 218.127 1 NCCCC[C@H](NC(=O)CCO)C(=O)O """InChI=1S/C9H18N2O4/c10-5-2-1-3-7(9(14)15)11-8(13)4-6-12/h7,12H,1-6,10H2,(H,11,13)(H,14,15)/t7-/m0/s1""" """InChI=1S/C9H18N2O4/c10-5-2-1-3-7(9(14)15)11-8(13)4-6-12/h7,12H,1-6,10H2,(H,11,13)(H,14,15)/t7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 219.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N2O4 RYWGMYXJZZQVIX-ZETCQYMHSA-N RYWGMYXJZZQVIX Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641246 CCMSLIB00011435145 48457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846624 0.0 7.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48457 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 86359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.846624 0.0 7.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86359 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 86189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.846624 0.0 7.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86189 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 48368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846624 0.0 7.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48368 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 48407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846624 0.0 7.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48407 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 86272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.846624 0.0 7.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86272 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00003138970 4158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846577 2.644 11.0 0.0009765625 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4158 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00013640798 49890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846571 0.0 7.0 0.0 270.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49890 1 3-hydroxydecanoyl 2-aminopentanoic acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 270.206 287.21 1 CCCCCCCC(O)CC(=O)N[C@@H](CCC)C(=O)O """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1""" """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29NO4 ALVDMRZNDPOKHK-ABLWVSNPSA-N ALVDMRZNDPOKHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640798 CCMSLIB00006582247 8297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846569 0.0 11.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8297 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582247 CCMSLIB00003140107 81221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.846544 10.55822 11.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81221 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00005464979 60025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846515 2.58687 14.0 0.0010070801 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60025 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00016340538 24177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846419 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24177 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 24152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846419 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24152 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 55269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846419 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55269 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 55287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846419 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55287 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00005435503 3310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846405 2.68347 13.0 0.0010070801 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3310 1 chenodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 474-25-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17+,18-,19-,20+,22-,23?,24?/m0/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435503 CCMSLIB00012728788 22236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846394 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22236 1 """2,4,6-Tri-tert-butylphenol""" ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O PFEFOYRSMXVNEL-UHFFFAOYSA-N 1 Positive ECRFS_DB 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728788 CCMSLIB00003138970 29861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846369 2.644 10.0 0.0009765625 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29861 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00005464545 78964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846338 2.32953 14.0 0.0010070801 432.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78964 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 432.31 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464545 CCMSLIB00011432496 64170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846319 3.64089 24.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64170 1 N-acetyl-cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 536.442 518.408 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCNC(C)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H54N2O4/c1-20(8-11-28(37)33-17-7-5-6-16-32-21(2)34)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(35)18-22(30)19-27(29)36/h20,22-27,29,35-36H,5-19H2,1-4H3,(H,32,34)(H,33,37)/t20-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H54N2O4 DDPWULUXEIJJJT-GNMLMGFWSA-N DDPWULUXEIJJJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432496 CCMSLIB00011432496 39173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.846319 3.64089 24.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39173 1 N-acetyl-cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 536.442 518.408 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCNC(C)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H54N2O4/c1-20(8-11-28(37)33-17-7-5-6-16-32-21(2)34)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(35)18-22(30)19-27(29)36/h20,22-27,29,35-36H,5-19H2,1-4H3,(H,32,34)(H,33,37)/t20-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H54N2O4 DDPWULUXEIJJJT-GNMLMGFWSA-N DDPWULUXEIJJJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432496 CCMSLIB00011432496 39143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.846319 3.64089 24.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39143 1 N-acetyl-cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 536.442 518.408 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCNC(C)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H54N2O4/c1-20(8-11-28(37)33-17-7-5-6-16-32-21(2)34)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(35)18-22(30)19-27(29)36/h20,22-27,29,35-36H,5-19H2,1-4H3,(H,32,34)(H,33,37)/t20-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H54N2O4 DDPWULUXEIJJJT-GNMLMGFWSA-N DDPWULUXEIJJJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432496 CCMSLIB00011432496 20818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.846319 3.64089 24.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20818 1 N-acetyl-cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 536.442 518.408 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCNC(C)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H54N2O4/c1-20(8-11-28(37)33-17-7-5-6-16-32-21(2)34)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(35)18-22(30)19-27(29)36/h20,22-27,29,35-36H,5-19H2,1-4H3,(H,32,34)(H,33,37)/t20-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H54N2O4 DDPWULUXEIJJJT-GNMLMGFWSA-N DDPWULUXEIJJJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432496 CCMSLIB00011432496 39303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.846319 3.64089 24.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39303 1 N-acetyl-cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 536.442 518.408 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCNC(C)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H54N2O4/c1-20(8-11-28(37)33-17-7-5-6-16-32-21(2)34)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(35)18-22(30)19-27(29)36/h20,22-27,29,35-36H,5-19H2,1-4H3,(H,32,34)(H,33,37)/t20-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H54N2O4 DDPWULUXEIJJJT-GNMLMGFWSA-N DDPWULUXEIJJJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432496 CCMSLIB00011432496 39252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.846319 3.64089 24.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39252 1 N-acetyl-cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 536.442 518.408 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCNC(C)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H54N2O4/c1-20(8-11-28(37)33-17-7-5-6-16-32-21(2)34)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(35)18-22(30)19-27(29)36/h20,22-27,29,35-36H,5-19H2,1-4H3,(H,32,34)(H,33,37)/t20-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H54N2O4 DDPWULUXEIJJJT-GNMLMGFWSA-N DDPWULUXEIJJJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432496 CCMSLIB00012281750 37094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.846308 0.0 9.0 0.0 1034.55 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37094 1 Tomatine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 1034.55 1033.55 1 C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 REJLGAUYTKNVJM-SGXCCWNXSA-N 1 Positive MSNLIB-POSITIVE 1034.55 UPDATE-SINGLE-ANNOTATED-GOLD Gold C50H83NO21 REJLGAUYTKNVJM-SGXCCWNXSA-N REJLGAUYTKNVJM Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012281750 CCMSLIB00005465348 40274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846253 2.61621 15.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40274 1 """(4R)-4-((3R,5S,7S,9S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 [H][C@]12[C@@]3([C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]1(C)[C@@H]([C@@H](CCC(O)=O)C)CC2)[H] """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465348 CCMSLIB00003136870 7233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846226 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7233 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 7241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.846226 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7241 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013015818 21321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.846224 0.0 9.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21321 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00010111331 84383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846216 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84383 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00005464535 65939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84612 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65939 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582065 49539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.846108 2.1973 12.0 0.0010070801 458.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49539 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 458.326 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 458.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582065 CCMSLIB00012853377 66722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.846021 0.0 9.0 0.0 258.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66722 1 Z1365934657 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 258.135 257.128 1 CC1CCCN1C(=O)c1ccc(-c2n[nH]nn2)cc1 InChI=1S/C13H15N5O/c1-9-3-2-8-18(9)13(19)11-6-4-10(5-7-11)12-14-16-17-15-12/h4-7,9H,2-3,8H2,1H3,(H,14,15,16,17) YONLUBDXWTXNSN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 258.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H15N5O YONLUBDXWTXNSN-UHFFFAOYSA-N YONLUBDXWTXNSN Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012853377 CCMSLIB00012853377 66735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.846021 0.0 9.0 0.0 258.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66735 1 Z1365934657 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 258.135 257.128 1 CC1CCCN1C(=O)c1ccc(-c2n[nH]nn2)cc1 InChI=1S/C13H15N5O/c1-9-3-2-8-18(9)13(19)11-6-4-10(5-7-11)12-14-16-17-15-12/h4-7,9H,2-3,8H2,1H3,(H,14,15,16,17) YONLUBDXWTXNSN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 258.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H15N5O YONLUBDXWTXNSN-UHFFFAOYSA-N YONLUBDXWTXNSN Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012853377 CCMSLIB00012853377 66718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.846021 0.0 9.0 0.0 258.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66718 1 Z1365934657 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 258.135 257.128 1 CC1CCCN1C(=O)c1ccc(-c2n[nH]nn2)cc1 InChI=1S/C13H15N5O/c1-9-3-2-8-18(9)13(19)11-6-4-10(5-7-11)12-14-16-17-15-12/h4-7,9H,2-3,8H2,1H3,(H,14,15,16,17) YONLUBDXWTXNSN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 258.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H15N5O YONLUBDXWTXNSN-UHFFFAOYSA-N YONLUBDXWTXNSN Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012853377 CCMSLIB00016341866 6093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.845989 0.0 11.0 0.0 502.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6093 1 Histamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 502.364 501.357 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1171 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47N3O4/c1-17(4-7-26(35)36)21-5-6-22-27-23(14-25(34)29(21,22)3)28(2)10-8-19(12-18(28)13-24(27)33)31-11-9-20-15-30-16-32-20/h15-19,21-25,27,31,33-34H,4-14H2,1-3H3,(H,30,32)(H,35,36)/t17-,18+,19?,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 502.364 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O4 LZHVBRBRMNHYKX-WOJFTJRQSA-N LZHVBRBRMNHYKX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341866 CCMSLIB00000567923 9997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.845956 3.47226 10.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9997 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00006582007 19248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.84594 2.04167 14.0 0.0009765625 478.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19248 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582007 CCMSLIB00013576260 41710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845855 0.0 7.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41710 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00006582292 2026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2026 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 2089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2089 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 1957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1957 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 1858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1858 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 3215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3215 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 2111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2111 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 1857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1857 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 2149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2149 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 2157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2157 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 2220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2220 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 3214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3214 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 3213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3213 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 3216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3216 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 3209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3209 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 3210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845853 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3210 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00010114531 35406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845852 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35406 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006582055 29158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.845848 0.0 12.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29158 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582055 CCMSLIB00006582055 55266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.845848 0.0 12.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55266 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582055 CCMSLIB00005464771 24068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.845834 2.73333 10.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24068 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464771 CCMSLIB00000569952 84644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.845816 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84644 1 MoNA:1038756 Kanaprim (TN) LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 260.176 0.0 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 MONA 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000569952 CCMSLIB00012800647 62457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.845801 0.0 6.0 0.0 298.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62457 1 AKOS034828280 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 298.144 297.137 1 COc1cccc(CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1 InChI=1S/C18H19NO3/c1-22-14-7-4-5-12(9-14)10-17(21)19-18-15-8-3-2-6-13(15)11-16(18)20/h2-9,16,18,20H,10-11H2,1H3,(H,19,21)/t16-,18+/m0/s1 OHNKBYDEXSZJRK-FUHWJXTLSA-N 1 Positive MSNLIB-POSITIVE 298.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO3 OHNKBYDEXSZJRK-FUHWJXTLSA-N OHNKBYDEXSZJRK Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012800647 CCMSLIB00011435642 34724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845742 0.0 6.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34724 1 Trp-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435642 CCMSLIB00011435642 34736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845742 0.0 6.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34736 1 Trp-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435642 CCMSLIB00011435642 33867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845742 0.0 6.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33867 1 Trp-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435642 CCMSLIB00011435642 44769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.845742 0.0 6.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44769 1 Trp-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435642 CCMSLIB00006582111 3043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.845656 0.0 11.0 0.0 522.357 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3043 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582111 CCMSLIB00010010939 44732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.845602 0.0 11.0 0.0 353.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44732 1 putrescine-C18:1 ESI qTof Crude Dorrestein Emily Gentry M+H 353.353 352.345 1 O=C(NCCCCN)CCCCCCCC=CCCCCCCCC InChI=1S/C22H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-21-18-17-20-23/h9-10H,2-8,11-21,23H2,1H3,(H,24,25) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 353.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H44N2O DFNIEKRQMJEIIT-UHFFFAOYSA-N DFNIEKRQMJEIIT Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010939 CCMSLIB00016211847 25463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.845598 2.77389 8.0 0.0010070801 363.056 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25463 1 2-iodo-5-methoxybenzoic-acid_cadaverine [CCS=166.75906372070312] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 363.057 362.049 1 COc1ccc(I)c(C(=O)NCCCCCN)c1 InChI=1S/C13H19IN2O2/c1-18-10-5-6-12(14)11(9-10)13(17)16-8-4-2-3-7-15/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,17) 1 Positive GNPS-ION-MOBILITY-LIBRARY 363.057 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19IN2O2 ZAGXKJWEONQXKW-UHFFFAOYSA-N ZAGXKJWEONQXKW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211847 CCMSLIB00005766805 87284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845542 0.0 8.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87284 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00005766958 20900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845537 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20900 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00012341029 34811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845496 0.0 19.0 0.0 408.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34811 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029 CCMSLIB00012341029 65963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.845496 0.0 19.0 0.0 408.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65963 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029 CCMSLIB00006582312 9124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.845484 3.59466 6.0 0.001953125 543.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9124 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 543.34 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 543.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582312 CCMSLIB00010120210 39431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.845469 2.57378 13.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39431 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010120210 38430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.845469 2.57378 13.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38430 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010120210 39275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.845469 2.57378 13.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39275 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010120210 38421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.845469 2.57378 13.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38421 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010120210 39352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.845469 2.57378 13.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39352 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010120210 38414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.845469 2.57378 13.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38414 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010120210 39306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.845469 2.57378 13.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39306 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010120210 39369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.845469 2.57378 13.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39369 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00011434996 23879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.845422 0.0 11.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23879 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 23999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.845422 0.0 11.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23999 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845422 0.0 11.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_257 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845422 0.0 11.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_303 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845422 0.0 11.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_399 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 47 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845422 0.0 11.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 24029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.845422 0.0 11.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24029 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00012176430 46749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845394 5.32974 6.0 0.0009918213 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46749 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00010108683 11947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.845387 11.27516 14.0 0.0040283203 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11947 1 Arachidic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+2Na 357.274 0.0 1 CCCCCCCCCCCCCCCCCCCC(=O)O """InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)""" 3 Positive BERKELEY-LAB 357.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H40O2 VKOBVWXKNCXXDE-UHFFFAOYSA-N VKOBVWXKNCXXDE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108683 CCMSLIB00010124430 53316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.845377 0.0 21.0 0.0 493.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53316 1 CARMINIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 493.098 0.0 1 Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O """InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1""" 3 Positive BERKELEY-LAB 493.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H20O13 DGQLVPJVXFOQEV-UHFFFAOYSA-N DGQLVPJVXFOQEV Benzenoids Anthracenes Anthracenecarboxylic acids and derivatives Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124430 CCMSLIB00013576714 54261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.845372 1.00943 7.0 0.0009765625 967.437 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54261 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 967.438 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 967.438 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576714 CCMSLIB00013640956 40101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845325 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40101 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 40102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845325 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40102 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 37300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.845269 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37300 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00011435433 41704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.845269 3.11681 7.0 0.0009765625 313.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41704 1 putrescine-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 313.321 312.314 1 CCCCCCCCCCCCCCC(NCCCCN)=O InChI=1S/C19H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(22)21-18-15-14-17-20/h2-18,20H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 313.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H40N2O ULCOPHGZBDPFDV-UHFFFAOYSA-N ULCOPHGZBDPFDV Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435433 CCMSLIB00013640956 37299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.845269 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37299 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00011432740 63996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845247 2.00062 11.0 0.0010070801 503.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63996 1 Lys-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 503.384 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 503.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432740 CCMSLIB00016212502 50496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84524 2.66972 11.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50496 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00016212502 14817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.84524 2.66972 11.0 0.0010070801 377.222 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14817 1 3,3-dimethylacrylic-acid_cinchonine [CCS=196.07948303222656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 377.223 376.216 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12 InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 377.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H28N2O2 KYDZMDFKQKYDJM-OVFSYLBISA-N KYDZMDFKQKYDJM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212502 CCMSLIB00006582245 23516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845207 2.1123 14.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23516 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00003138970 55715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.845159 2.644 8.0 0.0009765625 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55715 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00016341321 69032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84514 2.27146 8.0 0.0010070801 443.364 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69032 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00016341321 6260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84514 2.27146 8.0 0.0010070801 443.364 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6260 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00016341321 69058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84514 2.27146 8.0 0.0010070801 443.364 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69058 1 Candidate Serotonin-C18:0 (delta mass:266.2613) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341321 CCMSLIB00006679010 80977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.845138 0.0 8.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80977 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00016341804 55749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.845128 0.0 15.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55749 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00006582319 41731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.84512 2.06211 14.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41731 1 Ile/Leu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582319 CCMSLIB00006582319 41741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.84512 2.06211 14.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41741 1 Ile/Leu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582319 CCMSLIB00006582292 31776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.845118 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31776 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 63847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845118 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63847 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00012882292 27176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.845118 70.95738 6.0 0.011001587 155.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27176 1 2-(3-oxo-2,3-dihydropyridazin-4-yl)acetic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 155.045 154.038 1 O=C(O)Cc1ccn[nH]c1=O InChI=1S/C6H6N2O3/c9-5(10)3-4-1-2-7-8-6(4)11/h1-2H,3H2,(H,8,11)(H,9,10) SZPIDZDJXAGATI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 155.045 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H6N2O3 SZPIDZDJXAGATI-UHFFFAOYSA-N SZPIDZDJXAGATI mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012882292 CCMSLIB00006582292 14527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.845118 1.81285 11.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14527 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00005464535 62652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.845105 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62652 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00012079088 474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.845037 3.81204 18.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_474 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00006582191 60707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844986 6.76913 12.0 0.0030212402 446.329 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60707 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582191 CCMSLIB00005435537 23517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844916 0.0 10.0 0.0 414.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23517 1 glycoursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 414.3 449.314 1 64480-66-6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435537 CCMSLIB00003136870 7232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844915 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7232 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 7240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844915 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7240 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00016346599 87083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.844909 11.82894 6.0 0.0030059814 254.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87083 1 Methylthioethylamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 254.121 253.114 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:321 COc1cc(/C=C/CNCCSC)ccc1O InChI=1S/C13H19NO2S/c1-16-13-10-11(5-6-12(13)15)4-3-7-14-8-9-17-2/h3-6,10,14-15H,7-9H2,1-2H3/b4-3+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 254.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO2S IJBLCRPRLLTELL-ONEGZZNKSA-N IJBLCRPRLLTELL mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346599 CCMSLIB00016346599 87091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.844909 11.82894 6.0 0.0030059814 254.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87091 1 Methylthioethylamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 254.121 253.114 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:321 COc1cc(/C=C/CNCCSC)ccc1O InChI=1S/C13H19NO2S/c1-16-13-10-11(5-6-12(13)15)4-3-7-14-8-9-17-2/h3-6,10,14-15H,7-9H2,1-2H3/b4-3+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 254.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO2S IJBLCRPRLLTELL-ONEGZZNKSA-N IJBLCRPRLLTELL mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346599 CCMSLIB00016346599 87107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.844909 11.82894 6.0 0.0030059814 254.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87107 1 Methylthioethylamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 254.121 253.114 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:321 COc1cc(/C=C/CNCCSC)ccc1O InChI=1S/C13H19NO2S/c1-16-13-10-11(5-6-12(13)15)4-3-7-14-8-9-17-2/h3-6,10,14-15H,7-9H2,1-2H3/b4-3+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 254.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO2S IJBLCRPRLLTELL-ONEGZZNKSA-N IJBLCRPRLLTELL mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346599 CCMSLIB00006582395 60718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844893 4.10757 11.0 0.0020141602 490.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60718 1 Pro-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1CCCC1C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO5/c1-17(6-11-26(33)30-14-4-5-24(30)27(34)35)21-9-10-22-20-8-7-18-15-19(31)12-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 BHWXBRBFQBOUAF-AHCXIMKTSA-N BHWXBRBFQBOUAF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582395 CCMSLIB00010124460 51315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84489 2.42546 6.0 0.0010070801 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51315 1 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 415.212 0.0 1 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" 3 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124460 CCMSLIB00010124460 51318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84489 2.42546 6.0 0.0010070801 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51318 1 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 415.212 0.0 1 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" 3 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124460 CCMSLIB00010124460 51374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84489 2.42546 6.0 0.0010070801 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51374 1 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 415.212 0.0 1 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" 3 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124460 CCMSLIB00010124460 51306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84489 2.42546 6.0 0.0010070801 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51306 1 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 415.212 0.0 1 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" 3 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124460 CCMSLIB00010124460 51379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84489 2.42546 6.0 0.0010070801 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51379 1 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 415.212 0.0 1 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" 3 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124460 CCMSLIB00010124460 51308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84489 2.42546 6.0 0.0010070801 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51308 1 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 415.212 0.0 1 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" 3 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124460 CCMSLIB00013576126 12334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.844861 0.0 9.0 0.0 481.194 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12334 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00005464742 40309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844861 2.68348 13.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40309 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00006582135 80904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844826 2.25638 11.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80904 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00006402264 5222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.844821 3.41175 11.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5222 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402264 CCMSLIB00016339112 59232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.84482 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59232 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 59229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.84482 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59229 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 59241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.84482 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59241 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00011432615 9138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844813 5.72544 9.0 0.0029907227 522.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9138 1 Phe-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432615 CCMSLIB00006582244 78643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844811 2.09663 14.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78643 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00013576590 42892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.844771 1.63871 9.0 0.0010375977 633.179 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42892 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576590 CCMSLIB00006582128 21940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.844742 3.74134 13.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21940 1 Tyr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(4-13-30(38)34-28(31(39)40)16-20-5-8-22(35)9-6-20)25-11-12-26-24-10-7-21-17-23(36)14-15-32(21,2)27(24)18-29(37)33(25,26)3/h5-6,8-9,19,21,23-29,35-37H,4,7,10-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 NABZNAJLBCRTJM-LAYWWTAYSA-N NABZNAJLBCRTJM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582128 CCMSLIB00006582480 10690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.84473 37.34198 12.0 0.018981934 508.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10690 1 Asp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582480 CCMSLIB00006582480 10691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.84473 37.34198 12.0 0.018981934 508.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10691 1 Asp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582480 CCMSLIB00010109926 71710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844727 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71710 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010109926 46093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.844727 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46093 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00010122665 13376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844707 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13376 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005464535 15951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.844681 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15951 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00013640956 80506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844674 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80506 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 80499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844674 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80499 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006582497 88156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844664 3.74596 7.0 0.001953125 521.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88156 1 Lys-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582497 CCMSLIB00006582497 88162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844664 3.74596 7.0 0.001953125 521.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88162 1 Lys-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582497 CCMSLIB00012079085 2828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.84464 0.0 14.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2828 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00010114531 16718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844633 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16718 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005465672 67267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844586 0.0 14.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67267 1 """(R)-4-((3S,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@@]12[C@H](O)[C@@H](O)[C@]3([H])C[C@@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-HJNWHKLXSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465672 CCMSLIB00013640956 80500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844523 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80500 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 80507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844523 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80507 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00005464837 38890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844433 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38890 1 """(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-UPSXFCICSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464837 CCMSLIB00013940614 16592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844419 0.0 9.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16592 1 """2,4,6-Tri-tert-butylphenol_CE15""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940614 CCMSLIB00005465439 66451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844371 0.0 14.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66451 1 """methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 371.294 388.298 1 [H][C@@]12CC[C@]3([H])C=CCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@]2(CC[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H40O3 HDXFKPPIKDSQGU-HFCBJCDPSA-N HDXFKPPIKDSQGU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465439 CCMSLIB00005736064 3547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844348 3.47226 10.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3547 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00011434763 23269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.844328 0.0 9.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23269 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00011434763 42399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.844328 0.0 9.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42399 1 Trp-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434763 CCMSLIB00011435425 41703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.844274 0.0 6.0 0.0 312.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41703 1 amylamine-C15:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 312.326 311.319 1 CCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C20H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20(22)21-19-17-6-4-2/h3-19H2,1-2H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H41NO HLRQKEKFDNVBNT-UHFFFAOYSA-N HLRQKEKFDNVBNT Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435425 CCMSLIB00005464592 79761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844272 2.24642 17.0 0.0010070801 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79761 1 GLYCOCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 448.305 465.309 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 1 Positive GNPS-MSMLS 448.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464592 CCMSLIB00011432593 9089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844255 1.98877 10.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9089 1 Leu-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432593 CCMSLIB00011432593 9100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844255 1.98877 10.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9100 1 Leu-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432593 CCMSLIB00011432509 23585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844251 3.3937 17.0 0.0020141602 593.502 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23585 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00010010817 68828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.844205 0.0 6.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68828 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 6123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.844205 0.0 6.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6123 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00005464791 27087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.844204 2.60033 14.0 0.0010070801 387.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27087 1 """(4R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-6,10,13-trimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C(C)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C25H42O5/c1-13(5-8-21(28)29)16-6-7-17-22-19(12-20(27)25(16,17)4)24(3)10-9-15(26)11-18(24)14(2)23(22)30/h13-20,22-23,26-27,30H,5-12H2,1-4H3,(H,28,29)/t13-,14?,15-,16-,17+,18+,19+,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 BHHUWPSLCSJSDB-WAKSLWFVSA-N BHHUWPSLCSJSDB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464791 CCMSLIB00006582489 80238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844197 1.98877 13.0 0.0010070801 506.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80238 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844197 1.98877 13.0 0.0010070801 506.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80232 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844197 1.98877 13.0 0.0010070801 506.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80254 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844197 1.98877 13.0 0.0010070801 506.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80203 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844197 1.98877 13.0 0.0010070801 506.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80369 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844197 1.98877 13.0 0.0010070801 506.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80401 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844197 1.98877 13.0 0.0010070801 506.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80244 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844197 1.98877 13.0 0.0010070801 506.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80354 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844197 1.98877 13.0 0.0010070801 506.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80378 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844197 1.98877 13.0 0.0010070801 506.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80395 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844197 1.98877 13.0 0.0010070801 506.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80384 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844197 1.98877 13.0 0.0010070801 506.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80260 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00003136374 66259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.844143 0.0 6.0 0.0 263.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66259 1 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H-H2O 263.236 0.0 1 2420566 3 Positive GNPS-NIST14-MATCHES 263.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136374 CCMSLIB00006582258 86501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.844121 0.0 17.0 0.0 538.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86501 1 Glu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-24(34)30-21(27(37)38)7-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(31)12-16(28)13-22(26)32/h15-23,26,31-33H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 CBUKBSJQVLLDJT-OWWNDVJESA-N CBUKBSJQVLLDJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582258 CCMSLIB00006582258 86504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.844121 0.0 17.0 0.0 538.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86504 1 Glu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-24(34)30-21(27(37)38)7-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(31)12-16(28)13-22(26)32/h15-23,26,31-33H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 CBUKBSJQVLLDJT-OWWNDVJESA-N CBUKBSJQVLLDJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582258 CCMSLIB00006582258 86507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.844121 0.0 17.0 0.0 538.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86507 1 Glu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-24(34)30-21(27(37)38)7-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(31)12-16(28)13-22(26)32/h15-23,26,31-33H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 CBUKBSJQVLLDJT-OWWNDVJESA-N CBUKBSJQVLLDJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582258 CCMSLIB00005720581 65856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.844098 2.57378 6.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65856 1 BIS(2-ETHYLHEXYL)PHTHALATE ESI qTof Commercial Andrew D. Patterson Philip Smith [M+H]+ 391.285 390.277 1 117-81-7 8343 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 1 Positive PSU-MSMLS 391.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720581 CCMSLIB00006582286 35333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.844097 29.4207 18.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35333 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00016340128 33598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.84408 3.58676 10.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33598 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 33643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.84408 3.58676 10.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33643 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 45393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.84408 3.58676 10.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45393 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 33391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.84408 3.58676 10.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33391 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 33735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.84408 3.58676 10.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33735 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 45368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.84408 3.58676 10.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45368 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 45252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.84408 3.58676 10.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45252 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00006114412 12378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.843959 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12378 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 59774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843945 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59774 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005464713 43904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843936 0.0 9.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43904 1 """(4R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)[C@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-NTPBNISXSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464713 CCMSLIB00005464979 29673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843893 2.58687 15.0 0.0010070801 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29673 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00010110864 80478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843871 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80478 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00006582092 50615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843869 1.98643 15.0 0.0010375977 522.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50615 1 Glu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO7/c1-16(4-10-25(33)30-23(27(36)37)9-11-26(34)35)20-7-8-21-19-6-5-17-14-18(31)12-13-28(17,2)22(19)15-24(32)29(20,21)3/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18-,19+,20-,21+,22+,23?,24+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 ZDFLHZVTXWIGQV-LWMJQZJZSA-N ZDFLHZVTXWIGQV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582092 CCMSLIB00006582092 50613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843869 1.98643 15.0 0.0010375977 522.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50613 1 Glu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO7/c1-16(4-10-25(33)30-23(27(36)37)9-11-26(34)35)20-7-8-21-19-6-5-17-14-18(31)12-13-28(17,2)22(19)15-24(32)29(20,21)3/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18-,19+,20-,21+,22+,23?,24+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 ZDFLHZVTXWIGQV-LWMJQZJZSA-N ZDFLHZVTXWIGQV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582092 CCMSLIB00000567955 22232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843823 3.47226 9.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22232 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 Positive MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567955 CCMSLIB00013026891 74918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84375 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74918 1 PRIMAQUINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 260.176 259.168 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INDBQLZJXZLFIT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 260.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013026891 CCMSLIB00016352498 22702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.843736 3.20585 6.0 0.0010070801 314.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22702 1 2-phenylglycine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 314.138 313.131 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1269 COc1cc(/C=C/CNC(C(=O)O)c2ccccc2)ccc1O InChI=1S/C18H19NO4/c1-23-16-12-13(9-10-15(16)20)6-5-11-19-17(18(21)22)14-7-3-2-4-8-14/h2-10,12,17,19-20H,11H2,1H3,(H,21,22)/b6-5+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 314.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO4 JLXOJCKWKJSBGZ-AATRIKPKSA-N JLXOJCKWKJSBGZ Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352498 CCMSLIB00016352498 22716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.843736 3.20585 6.0 0.0010070801 314.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22716 1 2-phenylglycine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 314.138 313.131 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1269 COc1cc(/C=C/CNC(C(=O)O)c2ccccc2)ccc1O InChI=1S/C18H19NO4/c1-23-16-12-13(9-10-15(16)20)6-5-11-19-17(18(21)22)14-7-3-2-4-8-14/h2-10,12,17,19-20H,11H2,1H3,(H,21,22)/b6-5+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 314.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO4 JLXOJCKWKJSBGZ-AATRIKPKSA-N JLXOJCKWKJSBGZ Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352498 CCMSLIB00016352498 25253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.843736 3.20585 6.0 0.0010070801 314.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25253 1 2-phenylglycine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 314.138 313.131 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1269 COc1cc(/C=C/CNC(C(=O)O)c2ccccc2)ccc1O InChI=1S/C18H19NO4/c1-23-16-12-13(9-10-15(16)20)6-5-11-19-17(18(21)22)14-7-3-2-4-8-14/h2-10,12,17,19-20H,11H2,1H3,(H,21,22)/b6-5+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 314.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO4 JLXOJCKWKJSBGZ-AATRIKPKSA-N JLXOJCKWKJSBGZ Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352498 CCMSLIB00016352498 25289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.843736 3.20585 6.0 0.0010070801 314.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25289 1 2-phenylglycine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 314.138 313.131 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1269 COc1cc(/C=C/CNC(C(=O)O)c2ccccc2)ccc1O InChI=1S/C18H19NO4/c1-23-16-12-13(9-10-15(16)20)6-5-11-19-17(18(21)22)14-7-3-2-4-8-14/h2-10,12,17,19-20H,11H2,1H3,(H,21,22)/b6-5+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 314.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO4 JLXOJCKWKJSBGZ-AATRIKPKSA-N JLXOJCKWKJSBGZ Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352498 CCMSLIB00011432509 78686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843699 1.64543 16.0 0.0009765625 593.501 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78686 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00006452087 58407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843692 96.74586 6.0 0.018005371 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58407 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00011432540 17365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843648 1.81723 18.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17365 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432540 CCMSLIB00016339579 50838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843634 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50838 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 79514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843634 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79514 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 79397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843634 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79397 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 79216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843634 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79216 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 51250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843634 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51250 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 79220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843634 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79220 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 51451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843634 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51451 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 79146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843634 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79146 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 50967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843634 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50967 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 79141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843634 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79141 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 50962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843634 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50962 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 79473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843634 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79473 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 50830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843634 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50830 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 51386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843634 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51386 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00006583917 80457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.843622 0.0 14.0 0.0 488.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80457 1 Asp-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 488.301 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 488.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583917 CCMSLIB00013576260 69778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843583 0.0 8.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69778 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00012079088 67930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.843547 3.81204 12.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67930 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00003138970 58910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843521 2.644 10.0 0.0009765625 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58910 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00016340262 55198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.843518 0.0 7.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55198 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 25253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843518 0.0 7.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25253 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 25283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843518 0.0 7.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25283 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 55214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.843518 0.0 7.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55214 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 54924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.843518 0.0 7.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54924 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 24776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843518 0.0 7.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24776 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00006680044 4279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.843423 1.88769 16.0 0.0009765625 517.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4279 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00011434830 19084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19084 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 19141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19141 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 80445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80445 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 80249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80249 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 19196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19196 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 19046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19046 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 18716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18716 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 18698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18698 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 18526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18526 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 80407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80407 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 80098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80098 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 18981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18981 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 80203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80203 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 80192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80192 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 18789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18789 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 80384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80384 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 80347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80347 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00011434830 80476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843418 0.0 7.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80476 1 Ser-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 204.123 203.116 1 CCCCCC(NC(C(O)=O)CO)=O InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 BJCHQYVYVXBVDQ-UHFFFAOYSA-N BJCHQYVYVXBVDQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434830 CCMSLIB00006114412 55796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84338 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55796 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005465119 31540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843266 0.0 14.0 0.0 466.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31540 1 """((4R)-4-((3R,5S,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 466.316 465.309 1 C[C@H](CCC(NCC(O)=O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1""" 1 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465119 CCMSLIB00016339579 51754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.843248 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51754 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 75183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843248 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75183 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 74688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843248 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74688 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 51574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.843248 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51574 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 74994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843248 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74994 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 73759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843248 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73759 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 51969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.843248 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51969 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 74731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843248 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74731 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 51601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.843248 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51601 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00010122198 69739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.84322 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69739 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122198 CCMSLIB00012369703 58781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843217 0.0 6.0 0.0 288.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58781 1 2-[(4-fluorophenyl)formamido]-3-phenylpropanoic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 288.103 287.096 1 O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(F)cc1 InChI=1S/C16H14FNO3/c17-13-8-6-12(7-9-13)15(19)18-14(16(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,19)(H,20,21) ATEOULBATLXMHD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 288.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14FNO3 ATEOULBATLXMHD-UHFFFAOYSA-N ATEOULBATLXMHD Small peptides Dipeptides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012369703 CCMSLIB00016341076 18053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843203 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18053 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 17721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843203 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17721 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 80896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843203 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80896 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 17692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843203 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17692 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 17977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843203 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17977 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 17697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843203 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17697 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 80944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843203 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80944 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 17953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843203 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17953 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 80727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843203 2.45384 9.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80727 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00011432761 85375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.843118 5.55533 9.0 0.0029907227 538.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85375 1 Tyr-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27+,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432761 CCMSLIB00010010623 48431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843095 0.0 8.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48431 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 82939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843095 0.0 8.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82939 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 82971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843095 0.0 8.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82971 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 82386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843095 0.0 8.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82386 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 48765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843095 0.0 8.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48765 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00010010623 48743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843095 0.0 8.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48743 1 Trp-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010623 CCMSLIB00003137650 32960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843074 3.56766 9.0 0.0010070801 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32960 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 282.28 281.272 1 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3 Positive GNPS-NIST14-MATCHES 282.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137650 CCMSLIB00003137650 33042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843074 3.56766 9.0 0.0010070801 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33042 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 282.28 281.272 1 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3 Positive GNPS-NIST14-MATCHES 282.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137650 CCMSLIB00013640956 46277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.843074 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46277 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00016346599 29700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843064 11.82894 6.0 0.0030059814 254.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29700 1 Methylthioethylamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 254.121 253.114 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:321 COc1cc(/C=C/CNCCSC)ccc1O InChI=1S/C13H19NO2S/c1-16-13-10-11(5-6-12(13)15)4-3-7-14-8-9-17-2/h3-6,10,14-15H,7-9H2,1-2H3/b4-3+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 254.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO2S IJBLCRPRLLTELL-ONEGZZNKSA-N IJBLCRPRLLTELL mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346599 CCMSLIB00016346599 29658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843064 11.82894 6.0 0.0030059814 254.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29658 1 Methylthioethylamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 254.121 253.114 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:321 COc1cc(/C=C/CNCCSC)ccc1O InChI=1S/C13H19NO2S/c1-16-13-10-11(5-6-12(13)15)4-3-7-14-8-9-17-2/h3-6,10,14-15H,7-9H2,1-2H3/b4-3+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 254.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO2S IJBLCRPRLLTELL-ONEGZZNKSA-N IJBLCRPRLLTELL mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346599 CCMSLIB00016346599 29653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.843064 11.82894 6.0 0.0030059814 254.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29653 1 Methylthioethylamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 254.121 253.114 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:321 COc1cc(/C=C/CNCCSC)ccc1O InChI=1S/C13H19NO2S/c1-16-13-10-11(5-6-12(13)15)4-3-7-14-8-9-17-2/h3-6,10,14-15H,7-9H2,1-2H3/b4-3+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 254.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H19NO2S IJBLCRPRLLTELL-ONEGZZNKSA-N IJBLCRPRLLTELL mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346599 CCMSLIB00005464811 66822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843058 0.0 12.0 0.0 369.242 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66822 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 369.242 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 369.242 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464811 CCMSLIB00006584854 56085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843026 0.0 10.0 0.0 470.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56085 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 470.363 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 470.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584854 CCMSLIB00006584854 55941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843026 0.0 10.0 0.0 470.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55941 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 470.363 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 470.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584854 CCMSLIB00006584854 56098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.843026 0.0 10.0 0.0 470.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56098 1 Ile/Leu-UDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 470.363 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 470.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584854 CCMSLIB00006582024 41775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.84298 4.11614 11.0 0.0020141602 489.334 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41775 1 Asn-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 489.332 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-7-24(34)30-21(26(35)36)14-23(29)33)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(31)12-16(27)13-22(25)32/h15-22,25,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 2 Positive BILELIB19 489.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 CHFOVLMTXSAFKC-OJDXPLIOSA-N CHFOVLMTXSAFKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582024 CCMSLIB00013935124 62985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.842979 0.0 10.0 0.0 405.227 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62985 1 Hydrocortisone 21-acetate_CE45 ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 405.227 404.22 1 50-03-3 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C """InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1""" 1 Positive WFSR-LIBRARY 405.227 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H32O6 ALEXXDVDDISNDU-KPYZGQEZSA-N ALEXXDVDDISNDU Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013935124 CCMSLIB00010103136 53500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.842968 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53500 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00006581995 78654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.842945 3.74804 17.0 0.0020141602 537.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78654 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00005465561 71060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842929 0.0 12.0 0.0 498.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71060 1 """2-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 498.288 497.281 1 [H][C@@]12C(C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C)=O """InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1""" 1 Positive BILELIB19 498.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S QNRIYEYAHVEGQJ-SWQVIYSDSA-N QNRIYEYAHVEGQJ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465561 CCMSLIB00006582657 22391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.84292 0.0 14.0 0.0 492.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22391 1 Thr-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582657 CCMSLIB00012079086 41806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842919 2.02508 18.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41806 1 tyraminodeoxycholic acid (tyramine-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079086 CCMSLIB00010111331 85489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.842831 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85489 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00003137477 20061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20061 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 19848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19848 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 19563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19563 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 19487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19487 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 20147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20147 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 19834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19834 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 19922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19922 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 19610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19610 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 19711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19711 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 19854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19854 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 19704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19704 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 19497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19497 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 20028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20028 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 19505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19505 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 19972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19972 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 19951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19951 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00003137477 19764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842805 0.0 9.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19764 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137477 CCMSLIB00012853377 56500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.842752 0.0 7.0 0.0 258.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56500 1 Z1365934657 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 258.135 257.128 1 CC1CCCN1C(=O)c1ccc(-c2n[nH]nn2)cc1 InChI=1S/C13H15N5O/c1-9-3-2-8-18(9)13(19)11-6-4-10(5-7-11)12-14-16-17-15-12/h4-7,9H,2-3,8H2,1H3,(H,14,15,16,17) YONLUBDXWTXNSN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 258.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H15N5O YONLUBDXWTXNSN-UHFFFAOYSA-N YONLUBDXWTXNSN Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012853377 CCMSLIB00012853377 56478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.842752 0.0 7.0 0.0 258.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56478 1 Z1365934657 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 258.135 257.128 1 CC1CCCN1C(=O)c1ccc(-c2n[nH]nn2)cc1 InChI=1S/C13H15N5O/c1-9-3-2-8-18(9)13(19)11-6-4-10(5-7-11)12-14-16-17-15-12/h4-7,9H,2-3,8H2,1H3,(H,14,15,16,17) YONLUBDXWTXNSN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 258.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H15N5O YONLUBDXWTXNSN-UHFFFAOYSA-N YONLUBDXWTXNSN Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012853377 CCMSLIB00012853377 56472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.842752 0.0 7.0 0.0 258.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56472 1 Z1365934657 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 258.135 257.128 1 CC1CCCN1C(=O)c1ccc(-c2n[nH]nn2)cc1 InChI=1S/C13H15N5O/c1-9-3-2-8-18(9)13(19)11-6-4-10(5-7-11)12-14-16-17-15-12/h4-7,9H,2-3,8H2,1H3,(H,14,15,16,17) YONLUBDXWTXNSN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 258.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H15N5O YONLUBDXWTXNSN-UHFFFAOYSA-N YONLUBDXWTXNSN Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012853377 CCMSLIB00016211594 63394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.842721 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63394 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 24637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842715 0.0 9.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24637 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 69626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842715 0.0 9.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69626 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006680124 68902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.842711 0.0 14.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68902 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006680124 6098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.842711 0.0 14.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6098 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006680124 68841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.842711 0.0 14.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68841 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006680124 6100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.842711 0.0 14.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6100 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00011432555 56123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.842639 1.68855 7.0 0.0009765625 578.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56123 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 578.345 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 578.345 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432555 CCMSLIB00011432555 56811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842639 1.68855 7.0 0.0009765625 578.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56811 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 578.345 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 578.345 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432555 CCMSLIB00011432555 56191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.842639 1.68855 7.0 0.0009765625 578.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56191 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 578.345 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 578.345 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432555 CCMSLIB00011432555 56858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842639 1.68855 7.0 0.0009765625 578.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56858 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 578.345 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 578.345 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432555 CCMSLIB00005788126 10934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842632 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_10934 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005464535 65891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.842614 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65891 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00010114531 32730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842611 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32730 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00003137717 20344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842584 0.0 12.0 0.0 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20344 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.352 386.355 1 57885 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 3 Positive GNPS-NIST14-MATCHES 369.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137717 CCMSLIB00005464807 66814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.842557 2.485 16.0 0.0010070801 405.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66814 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 405.264 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 405.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464807 CCMSLIB00016341804 38076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.842492 0.0 18.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38076 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00010110864 24571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.842475 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24571 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00005464535 2282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.842443 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2282 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00000847500 77071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84237 37.86497 7.0 0.016021729 423.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77071 1 NCGC00347390-02!(2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 423.128 422.121 1 OC[C@@H]1O[C@@H](OC2=CC(O)=C3C[C@H](O)[C@H](OC3=C2)C4=CC=C(O)C(O)=C4)[C@H](O)[C@H]1O InChI=1S/C20H22O10/c21-7-16-17(26)18(27)20(30-16)28-9-4-12(23)10-6-14(25)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-5,14,16-27H,6-7H2/t14-,16-,17-,18+,19+,20+/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 423.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H22O10 JRAAEKBJXQXXBZ-DAJYORATSA-N JRAAEKBJXQXXBZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847500 CCMSLIB00000847500 77123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84237 37.86497 7.0 0.016021729 423.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77123 1 NCGC00347390-02!(2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 423.128 422.121 1 OC[C@@H]1O[C@@H](OC2=CC(O)=C3C[C@H](O)[C@H](OC3=C2)C4=CC=C(O)C(O)=C4)[C@H](O)[C@H]1O InChI=1S/C20H22O10/c21-7-16-17(26)18(27)20(30-16)28-9-4-12(23)10-6-14(25)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-5,14,16-27H,6-7H2/t14-,16-,17-,18+,19+,20+/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 423.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H22O10 JRAAEKBJXQXXBZ-DAJYORATSA-N JRAAEKBJXQXXBZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847500 CCMSLIB00000847500 77133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84237 37.86497 7.0 0.016021729 423.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77133 1 NCGC00347390-02!(2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 423.128 422.121 1 OC[C@@H]1O[C@@H](OC2=CC(O)=C3C[C@H](O)[C@H](OC3=C2)C4=CC=C(O)C(O)=C4)[C@H](O)[C@H]1O InChI=1S/C20H22O10/c21-7-16-17(26)18(27)20(30-16)28-9-4-12(23)10-6-14(25)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-5,14,16-27H,6-7H2/t14-,16-,17-,18+,19+,20+/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 423.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H22O10 JRAAEKBJXQXXBZ-DAJYORATSA-N JRAAEKBJXQXXBZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847500 CCMSLIB00000847500 77142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84237 37.86497 7.0 0.016021729 423.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77142 1 NCGC00347390-02!(2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 423.128 422.121 1 OC[C@@H]1O[C@@H](OC2=CC(O)=C3C[C@H](O)[C@H](OC3=C2)C4=CC=C(O)C(O)=C4)[C@H](O)[C@H]1O InChI=1S/C20H22O10/c21-7-16-17(26)18(27)20(30-16)28-9-4-12(23)10-6-14(25)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-5,14,16-27H,6-7H2/t14-,16-,17-,18+,19+,20+/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 423.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H22O10 JRAAEKBJXQXXBZ-DAJYORATSA-N JRAAEKBJXQXXBZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847500 CCMSLIB00000847500 77096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.84237 37.86497 7.0 0.016021729 423.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77096 1 NCGC00347390-02!(2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 423.128 422.121 1 OC[C@@H]1O[C@@H](OC2=CC(O)=C3C[C@H](O)[C@H](OC3=C2)C4=CC=C(O)C(O)=C4)[C@H](O)[C@H]1O InChI=1S/C20H22O10/c21-7-16-17(26)18(27)20(30-16)28-9-4-12(23)10-6-14(25)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-5,14,16-27H,6-7H2/t14-,16-,17-,18+,19+,20+/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 423.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H22O10 JRAAEKBJXQXXBZ-DAJYORATSA-N JRAAEKBJXQXXBZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847500 CCMSLIB00006582444 56110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.842369 1.92871 10.0 0.0009765625 506.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56110 1 Met-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582444 CCMSLIB00006582444 55953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.842369 1.92871 10.0 0.0009765625 506.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55953 1 Met-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582444 CCMSLIB00010109855 37295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.842359 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37295 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00011432475 80957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842328 3.75278 15.0 0.001953125 520.449 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80957 1 Spermidine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 520.447 519.44 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O3/c1-21(7-10-28(37)34-18-6-17-33-16-5-4-15-32)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(35)19-22(30)20-27(29)36/h21-27,29,33,35-36H,4-20,32H2,1-3H3,(H,34,37)/t21-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 520.447 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O3 BWVYUUZBZCHEKX-QRGURNCMSA-N BWVYUUZBZCHEKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432475 CCMSLIB00006582177 38525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842321 0.0 11.0 0.0 476.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38525 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006582177 38548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842321 0.0 11.0 0.0 476.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38548 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006582177 38543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842321 0.0 11.0 0.0 476.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38543 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00013640956 27799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.842291 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27799 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 27792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.842291 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27792 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00004694517 1561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.842277 0.0 7.0 0.0 213.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1561 1 Perseitol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003454 [M+H]+ 213.097 0.0 1 OCC(O)C(O)C(O)C(O)C(O)CO InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2 3 positive MONA 213.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H16O7 OXQKEKGBFMQTML-UHFFFAOYSA-N OXQKEKGBFMQTML Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004694517 CCMSLIB00016339579 81183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842269 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81183 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 87904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842269 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87904 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 88160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842269 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88160 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 87923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842269 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87923 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 88030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842269 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88030 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 81273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842269 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81273 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 81197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842269 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81197 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 81660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842269 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81660 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 81361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842269 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81361 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016211594 29204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.842259 0.0 9.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29204 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011434814 19379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.842181 0.0 7.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19379 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00006122424 33604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842174 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33604 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 33507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842174 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33507 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 33688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842174 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33688 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 33776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842174 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33776 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 33743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842174 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33743 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 33825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842174 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33825 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 33372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842174 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33372 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 33440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842174 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33440 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 33408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842174 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33408 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006581934 4992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.842137 3.47078 7.0 0.0010070801 290.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4992 1 O-3-methylglutarylcarnitine LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 290.16 289.152 1 CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)""" HFCPFJNSBPQJDP-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 290.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold HFCPFJNSBPQJDP-UHFFFAOYSA-N HFCPFJNSBPQJDP Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581934 CCMSLIB00006581934 4973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.842137 3.47078 7.0 0.0010070801 290.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4973 1 O-3-methylglutarylcarnitine LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 290.16 289.152 1 CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)""" HFCPFJNSBPQJDP-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 290.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold HFCPFJNSBPQJDP-UHFFFAOYSA-N HFCPFJNSBPQJDP Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581934 CCMSLIB00006581934 4971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.842137 3.47078 7.0 0.0010070801 290.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4971 1 O-3-methylglutarylcarnitine LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 290.16 289.152 1 CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)""" HFCPFJNSBPQJDP-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 290.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold HFCPFJNSBPQJDP-UHFFFAOYSA-N HFCPFJNSBPQJDP Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581934 CCMSLIB00006581934 4982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.842137 3.47078 7.0 0.0010070801 290.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4982 1 O-3-methylglutarylcarnitine LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 290.16 289.152 1 CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)""" HFCPFJNSBPQJDP-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 290.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold HFCPFJNSBPQJDP-UHFFFAOYSA-N HFCPFJNSBPQJDP Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581934 CCMSLIB00006582412 18491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842136 2.12304 13.0 0.0010070801 474.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18491 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 474.357 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 474.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582412 CCMSLIB00016339579 23857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842103 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23857 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842103 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_724 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 1014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842103 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1014 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 19 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842103 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 23714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842103 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23714 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842103 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_892 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 23605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842103 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23605 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.842103 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_688 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 23626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842103 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23626 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00006680045 24286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.842035 2.16859 14.0 0.0009765625 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24286 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037271 M+H 450.321 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1""" 3 positive MONA 450.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680045 CCMSLIB00006114412 78284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.842028 0.0 11.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78284 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010114531 67332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841969 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67332 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005464785 48500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.841967 0.0 14.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48500 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 407.279 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464785 CCMSLIB00006582481 61832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841873 1.9917 12.0 0.0009765625 490.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61832 1 Asp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.316 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 490.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582481 CCMSLIB00006583888 32388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841853 3.63339 13.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32388 1 Tyr-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583888 CCMSLIB00011432509 468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.841798 0.0 15.0 0.0 593.5 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_468 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00013640956 13595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841713 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13595 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 13602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841713 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13602 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 13601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841689 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13601 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 13594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841689 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13594 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006582086 49942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.841611 35.42084 15.0 0.018005371 508.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49942 1 Asp-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO7/c1-15(4-9-24(32)29-22(26(35)36)14-25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-27(16,2)21(18)13-23(31)28(19,20)3/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 KRXFBWAVDGDSRN-NNXRQJHTSA-N KRXFBWAVDGDSRN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582086 CCMSLIB00006582086 49941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.841611 35.42084 15.0 0.018005371 508.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49941 1 Asp-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO7/c1-15(4-9-24(32)29-22(26(35)36)14-25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-27(16,2)21(18)13-23(31)28(19,20)3/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 KRXFBWAVDGDSRN-NNXRQJHTSA-N KRXFBWAVDGDSRN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582086 CCMSLIB00006582429 27952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841606 0.0 16.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27952 1 Glu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-25(33)30-23(27(36)37)7-9-26(34)35)19-5-6-20-18-15-24(32)22-14-17(31)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 XAOYWKYKYAAHMJ-HUXYLRTPSA-N XAOYWKYKYAAHMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582429 CCMSLIB00011432554 16383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841597 3.74134 10.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16383 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432554 CCMSLIB00006582594 15 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.841595 1.86945 15.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_15 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582594 CCMSLIB00006582594 29 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.841595 1.86945 15.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582594 CCMSLIB00013640956 75386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841581 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75386 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 75394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841581 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75394 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00016211983 87476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.841577 0.0 7.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87476 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00006582172 40559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841566 0.0 13.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40559 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00006582475 55986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841553 0.0 10.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55986 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582475 CCMSLIB00006582475 56168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841553 0.0 10.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56168 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582475 CCMSLIB00006582475 56011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841553 0.0 10.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56011 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582475 CCMSLIB00006114412 5750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.841498 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5750 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016341804 42156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841442 0.0 15.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42156 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 42173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841442 0.0 15.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42173 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 42158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841442 0.0 15.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42158 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00003140225 23863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.84142 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23863 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 23314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.84142 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23314 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 23864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.84142 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23864 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 23448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.84142 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23448 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 23929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.84142 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23929 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 23890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.84142 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23890 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 23315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.84142 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23315 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 23822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.84142 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23822 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 23465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.84142 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23465 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 23950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.84142 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23950 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 23418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.84142 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23418 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 23729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.84142 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23729 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 23366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.84142 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_23366 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00006582056 41747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841389 0.0 12.0 0.0 472.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41747 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582056 CCMSLIB00006582472 54467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.841297 0.0 14.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54467 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582472 CCMSLIB00011432661 83847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841261 0.0 16.0 0.0 521.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83847 1 Lys-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-12-27(35)32-25(28(36)37)6-4-5-15-31)22-10-11-23-21-9-8-19-16-20(33)13-14-29(19,2)24(21)17-26(34)30(22,23)3/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 NQGPNQJTMGFHLB-DTHHIQQKSA-N NQGPNQJTMGFHLB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432661 CCMSLIB00005465119 67461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.841244 0.0 15.0 0.0 466.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67461 1 """((4R)-4-((3R,5S,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 466.316 465.309 1 C[C@H](CCC(NCC(O)=O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1""" 1 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465119 CCMSLIB00006122424 34665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841172 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34665 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 34690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841172 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34690 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 34742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841172 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34742 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 34904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841172 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34904 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 34850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841172 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34850 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 34807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841172 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34807 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 34933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841172 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34933 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 34964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841172 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34964 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 34633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841172 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34633 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00011432456 12492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.841171 0.0 20.0 0.0 465.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12492 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00013641423 46316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841146 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46316 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 37966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.841146 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37966 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00006583991 79798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841138 3.7554 14.0 0.0020141602 536.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79798 1 Tyr-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 536.337 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 536.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583991 CCMSLIB00005736064 28788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.841017 3.47226 10.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28788 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00016339579 39508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841012 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39508 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 7688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.841012 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7688 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 39464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841012 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39464 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 7853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.841012 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7853 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 39702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841012 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39702 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 7547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.841012 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7547 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 7571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.841012 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7571 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 38815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841012 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38815 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 39848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.841012 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39848 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00006582227 83533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840938 2.1123 11.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83533 1 Ser-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582227 CCMSLIB00011432475 3385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.840927 1.87639 19.0 0.0009765625 520.448 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3385 1 Spermidine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 520.447 519.44 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O3/c1-21(7-10-28(37)34-18-6-17-33-16-5-4-15-32)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(35)19-22(30)20-27(29)36/h21-27,29,33,35-36H,4-20,32H2,1-3H3,(H,34,37)/t21-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 520.447 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O3 BWVYUUZBZCHEKX-QRGURNCMSA-N BWVYUUZBZCHEKX Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432475 CCMSLIB00016341908 11700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840913 5.35609 12.0 0.0029907227 558.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11700 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 11675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840913 5.35609 12.0 0.0029907227 558.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11675 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 11683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840913 5.35609 12.0 0.0029907227 558.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11683 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00010122198 67643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.840882 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67643 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122198 CCMSLIB00006582083 2909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.84088 0.0 19.0 0.0 507.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2909 1 Asn-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-9-25(34)30-22(26(35)36)14-24(29)33)19-7-8-20-18-6-5-16-12-17(31)10-11-27(16,2)21(18)13-23(32)28(19,20)3/h15-23,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 KRBJOAIDSTYRMG-NNXRQJHTSA-N KRBJOAIDSTYRMG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582083 CCMSLIB00011436158 52131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.840812 2.47818 10.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52131 1 spermidine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436158 CCMSLIB00011436158 52211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.840812 2.47818 10.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52211 1 spermidine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436158 CCMSLIB00011436158 52142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.840812 2.47818 10.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52142 1 spermidine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436158 CCMSLIB00011436158 74165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840812 2.47818 10.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74165 1 spermidine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436158 CCMSLIB00011436158 74033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840812 2.47818 10.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74033 1 spermidine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436158 CCMSLIB00011436158 74057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840812 2.47818 10.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74057 1 spermidine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436158 CCMSLIB00005465559 40091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840766 2.10338 15.0 0.0009765625 464.282 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40091 1 """2-((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 464.283 499.297 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1""" 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465559 CCMSLIB00010122665 66137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.840747 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66137 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122665 33057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.840747 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33057 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010124686 26335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840706 0.0 14.0 0.0 385.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26335 1 dehydrocholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 385.237 0.0 1 CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C """InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 385.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H34O5 OHXPGWPVLFPUSM-UHFFFAOYSA-N OHXPGWPVLFPUSM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124686 CCMSLIB00016339579 68204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840697 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68204 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 68231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840697 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68231 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 29139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840697 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29139 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 29585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840697 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29585 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 29093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840697 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29093 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 29398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840697 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29398 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 30008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840697 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30008 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 68370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840697 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68370 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 68574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840697 0.0 7.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68574 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00011434927 29148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29148 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 28960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28960 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29388 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 28958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28958 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29077 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29133 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29030 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29237 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29433 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29160 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29492 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29301 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29327 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29188 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29403 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29585 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 28955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28955 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29533 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29567 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29583 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29331 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29107 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 28906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28906 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29116 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29625 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29018 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 28907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28907 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29299 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 68888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68888 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 68738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68738 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29615 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 85849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85849 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 85876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85876 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 68848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68848 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 28913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28913 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29249 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29283 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 85780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85780 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29507 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 28945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28945 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29004 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 28939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28939 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29128 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00011434927 29082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.840692 3.33242 7.0 0.0010070801 302.208 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29082 1 Citrulline-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 302.207 301.2 1 CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 302.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27N3O4 UTBJFNKJRMDTAK-UHFFFAOYSA-N UTBJFNKJRMDTAK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434927 CCMSLIB00006582290 32413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.840691 1.79713 13.0 0.0010375977 577.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32413 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582290 CCMSLIB00013015818 58787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840681 0.0 10.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58787 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00000567923 7216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.840666 3.47226 10.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7216 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00011432760 43575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840651 1.86497 8.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43575 1 Tyr-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27+,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432760 CCMSLIB00006582116 3314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.840636 0.0 14.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3314 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00010114338 72842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840626 0.0 9.0 0.0 265.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72842 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1 CCCCCCCCC=CCCCCCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" 3 Positive BERKELEY-LAB 265.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-UHFFFAOYSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114338 CCMSLIB00006582736 33249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840613 1.92741 13.0 0.0010375977 538.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33249 1 Glu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-22(32)30-21(27(37)38)7-9-23(33)34)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(31)14-20(29)25(35)26(24)36/h15-21,24-26,31,35-36H,4-14H2,1-3H3,(H,30,32)(H,33,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 HZCVCRUDTDUCFV-UUPIKFERSA-N HZCVCRUDTDUCFV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582736 CCMSLIB00006582736 33243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840613 1.92741 13.0 0.0010375977 538.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33243 1 Glu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-22(32)30-21(27(37)38)7-9-23(33)34)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(31)14-20(29)25(35)26(24)36/h15-21,24-26,31,35-36H,4-14H2,1-3H3,(H,30,32)(H,33,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 HZCVCRUDTDUCFV-UUPIKFERSA-N HZCVCRUDTDUCFV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582736 CCMSLIB00006582736 33246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840613 1.92741 13.0 0.0010375977 538.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33246 1 Glu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-22(32)30-21(27(37)38)7-9-23(33)34)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(31)14-20(29)25(35)26(24)36/h15-21,24-26,31,35-36H,4-14H2,1-3H3,(H,30,32)(H,33,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 HZCVCRUDTDUCFV-UUPIKFERSA-N HZCVCRUDTDUCFV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582736 CCMSLIB00016341683 549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840557 1.73332 8.0 0.0009765625 563.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_549 1 Ac-Lys-OH_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 563.405 562.398 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1350 CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C32H54N2O6/c1-19(8-11-28(37)38)23-9-10-24-29-25(13-15-32(23,24)4)31(3)14-12-22(17-21(31)18-27(29)36)33-16-6-5-7-26(30(39)40)34-20(2)35/h19,21-27,29,33,36H,5-18H2,1-4H3,(H,34,35)(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26+,27-,29+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 563.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H54N2O6 HQPDTQLDJOZSME-KMLBROJNSA-N HQPDTQLDJOZSME Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341683 CCMSLIB00016341683 554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840557 1.73332 8.0 0.0009765625 563.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_554 1 Ac-Lys-OH_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 563.405 562.398 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1350 CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C32H54N2O6/c1-19(8-11-28(37)38)23-9-10-24-29-25(13-15-32(23,24)4)31(3)14-12-22(17-21(31)18-27(29)36)33-16-6-5-7-26(30(39)40)34-20(2)35/h19,21-27,29,33,36H,5-18H2,1-4H3,(H,34,35)(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26+,27-,29+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 563.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H54N2O6 HQPDTQLDJOZSME-KMLBROJNSA-N HQPDTQLDJOZSME Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341683 CCMSLIB00003137867 6601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.840547 2.73334 12.0 0.0009765625 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6601 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137867 CCMSLIB00006582295 48722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.840493 2.05379 15.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48722 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582295 CCMSLIB00005464535 38790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840436 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38790 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00016347604 10435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840427 3.87063 6.0 0.0010070801 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10435 1 Glutamic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 260.185 259.178 1 3-Octanone_Amine_batch1_P1_E4.mzML:scan:266 CCCCCC(CC)NC(CCC(=O)O)C(=O)O InChI=1S/C13H25NO4/c1-3-5-6-7-10(4-2)14-11(13(17)18)8-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 260.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO4 ZSIBIOXAHZUUAQ-UHFFFAOYSA-N ZSIBIOXAHZUUAQ Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347604 CCMSLIB00016347604 72595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840427 3.87063 6.0 0.0010070801 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72595 1 Glutamic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 260.185 259.178 1 3-Octanone_Amine_batch1_P1_E4.mzML:scan:266 CCCCCC(CC)NC(CCC(=O)O)C(=O)O InChI=1S/C13H25NO4/c1-3-5-6-7-10(4-2)14-11(13(17)18)8-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 260.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO4 ZSIBIOXAHZUUAQ-UHFFFAOYSA-N ZSIBIOXAHZUUAQ Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347604 CCMSLIB00016347604 72580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840427 3.87063 6.0 0.0010070801 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72580 1 Glutamic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 260.185 259.178 1 3-Octanone_Amine_batch1_P1_E4.mzML:scan:266 CCCCCC(CC)NC(CCC(=O)O)C(=O)O InChI=1S/C13H25NO4/c1-3-5-6-7-10(4-2)14-11(13(17)18)8-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 260.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO4 ZSIBIOXAHZUUAQ-UHFFFAOYSA-N ZSIBIOXAHZUUAQ Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347604 CCMSLIB00016347604 10473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840427 3.87063 6.0 0.0010070801 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10473 1 Glutamic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 260.185 259.178 1 3-Octanone_Amine_batch1_P1_E4.mzML:scan:266 CCCCCC(CC)NC(CCC(=O)O)C(=O)O InChI=1S/C13H25NO4/c1-3-5-6-7-10(4-2)14-11(13(17)18)8-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 260.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO4 ZSIBIOXAHZUUAQ-UHFFFAOYSA-N ZSIBIOXAHZUUAQ Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347604 CCMSLIB00013640956 35021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840408 4.07494 10.0 0.0010070801 247.141 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35021 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 35020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840408 4.07494 10.0 0.0010070801 247.141 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35020 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006582078 87847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840316 2.25638 11.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87847 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582078 CCMSLIB00006582078 81405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.840316 2.25638 11.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81405 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582078 CCMSLIB00006582078 81844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.840316 2.25638 11.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81844 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582078 CCMSLIB00006582078 82172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.840316 2.25638 11.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82172 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582078 CCMSLIB00006582078 87928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840316 2.25638 11.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87928 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582078 CCMSLIB00012877435 80097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80097 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18521 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 80145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80145 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 80153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80153 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 80123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80123 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18460 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 80032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80032 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 80264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80264 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 80059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80059 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 79942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79942 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 19075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19075 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18412 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18190 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18612 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 79917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79917 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18562 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18267 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 79962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79962 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 79949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79949 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 80403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80403 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18979 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18245 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18599 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18231 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18822 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 18721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840257 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18721 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00013640956 26927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840228 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26927 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 26937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840228 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26937 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00010103136 72937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840199 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72937 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00006581990 32358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.840154 1.93621 13.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32358 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581990 CCMSLIB00006581990 32370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.840154 1.93621 13.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32370 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581990 CCMSLIB00016339579 15036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840137 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15036 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 15152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840137 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15152 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 15010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840137 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15010 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 83350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840137 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83350 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 15811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840137 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15811 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 83467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840137 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83467 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 15234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840137 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15234 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 83287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840137 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83287 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 83270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840137 3.99722 7.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83270 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00012942754 1327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840122 71.8748 6.0 0.011001587 153.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1327 1 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 153.066 152.059 1 O=C(O)c1nn2CCCc2c1 InChI=1S/C7H8N2O2/c10-7(11)6-4-5-2-1-3-9(5)8-6/h4H,1-3H2,(H,10,11) CSOYACNIOQHFQZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 153.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N2O2 CSOYACNIOQHFQZ-UHFFFAOYSA-N CSOYACNIOQHFQZ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012942754 CCMSLIB00012942754 1324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840122 71.8748 6.0 0.011001587 153.055 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1324 1 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 153.066 152.059 1 O=C(O)c1nn2CCCc2c1 InChI=1S/C7H8N2O2/c10-7(11)6-4-5-2-1-3-9(5)8-6/h4H,1-3H2,(H,10,11) CSOYACNIOQHFQZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 153.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N2O2 CSOYACNIOQHFQZ-UHFFFAOYSA-N CSOYACNIOQHFQZ Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012942754 CCMSLIB00013641423 43862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.840086 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43862 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 3056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.840086 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3056 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00010115318 23638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.840084 0.0 11.0 0.0 325.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23638 1 Conquinine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 325.191 0.0 1 C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 """InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1""" 3 Positive BERKELEY-LAB 325.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H24N2O2 LOUPRKONTZGTKE-UHFFFAOYSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010115318 CCMSLIB00006582244 87111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.840083 0.0 13.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87111 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00006582583 13195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.840067 3.91783 10.0 0.0019836426 506.313 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13195 1 Asp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.311 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25-,27-,28-/m1/s1 2 Positive BILELIB19 506.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-NXCFNSSMSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582583 CCMSLIB00012800647 62458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.840047 0.0 6.0 0.0 298.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62458 1 AKOS034828280 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 298.144 297.137 1 COc1cccc(CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1 InChI=1S/C18H19NO3/c1-22-14-7-4-5-12(9-14)10-17(21)19-18-15-8-3-2-6-13(15)11-16(18)20/h2-9,16,18,20H,10-11H2,1H3,(H,19,21)/t16-,18+/m0/s1 OHNKBYDEXSZJRK-FUHWJXTLSA-N 1 Positive MSNLIB-POSITIVE 298.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO3 OHNKBYDEXSZJRK-FUHWJXTLSA-N OHNKBYDEXSZJRK Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012800647 CCMSLIB00016347604 34212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83996 3.87063 6.0 0.0010070801 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34212 1 Glutamic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 260.185 259.178 1 3-Octanone_Amine_batch1_P1_E4.mzML:scan:266 CCCCCC(CC)NC(CCC(=O)O)C(=O)O InChI=1S/C13H25NO4/c1-3-5-6-7-10(4-2)14-11(13(17)18)8-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 260.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO4 ZSIBIOXAHZUUAQ-UHFFFAOYSA-N ZSIBIOXAHZUUAQ Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347604 CCMSLIB00016347604 44903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.83996 3.87063 6.0 0.0010070801 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44903 1 Glutamic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 260.185 259.178 1 3-Octanone_Amine_batch1_P1_E4.mzML:scan:266 CCCCCC(CC)NC(CCC(=O)O)C(=O)O InChI=1S/C13H25NO4/c1-3-5-6-7-10(4-2)14-11(13(17)18)8-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 260.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO4 ZSIBIOXAHZUUAQ-UHFFFAOYSA-N ZSIBIOXAHZUUAQ Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347604 CCMSLIB00016347604 44964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.83996 3.87063 6.0 0.0010070801 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44964 1 Glutamic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 260.185 259.178 1 3-Octanone_Amine_batch1_P1_E4.mzML:scan:266 CCCCCC(CC)NC(CCC(=O)O)C(=O)O InChI=1S/C13H25NO4/c1-3-5-6-7-10(4-2)14-11(13(17)18)8-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 260.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO4 ZSIBIOXAHZUUAQ-UHFFFAOYSA-N ZSIBIOXAHZUUAQ Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347604 CCMSLIB00016347604 34102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83996 3.87063 6.0 0.0010070801 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34102 1 Glutamic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 260.185 259.178 1 3-Octanone_Amine_batch1_P1_E4.mzML:scan:266 CCCCCC(CC)NC(CCC(=O)O)C(=O)O InChI=1S/C13H25NO4/c1-3-5-6-7-10(4-2)14-11(13(17)18)8-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 260.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO4 ZSIBIOXAHZUUAQ-UHFFFAOYSA-N ZSIBIOXAHZUUAQ Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347604 CCMSLIB00016341804 3000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.839952 0.0 16.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3000 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00013576644 36307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839949 0.0 8.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36307 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00013576291 78731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839936 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78731 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013640956 27800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839884 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27800 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 27793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839884 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27793 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00005464535 30071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839873 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30071 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00012867183 5167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.839868 4.12574 6.0 0.0010070801 244.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5167 1 1-(3,4-dimethylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 244.097 243.09 1 Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1 InChI=1S/C14H13NO3/c1-9-3-5-12(7-10(9)2)15-8-11(14(17)18)4-6-13(15)16/h3-8H,1-2H3,(H,17,18) RZPGDKBBSQNSSH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 244.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H13NO3 RZPGDKBBSQNSSH-UHFFFAOYSA-N RZPGDKBBSQNSSH Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012867183 CCMSLIB00006584721 30957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.839851 2.25638 12.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30957 1 Ala-HDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584721 CCMSLIB00010119479 65809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839836 0.0 6.0 0.0 297.112 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65809 1 """2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 297.112 0.0 1 COc1cc(-c2cc(=O)c3cc(C)cc(C)c3o2)ccc1O """InChI=1S/C18H16O4/c1-10-6-11(2)18-13(7-10)15(20)9-16(22-18)12-4-5-14(19)17(8-12)21-3/h4-9,19H,1-3H3""" 3 Positive BERKELEY-LAB 297.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H16O4 LWYJCVVIVLBLID-UHFFFAOYSA-N LWYJCVVIVLBLID Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119479 CCMSLIB00003136619 10387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839811 12.8427 12.0 0.0039978027 311.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10387 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00003136619 73008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.839811 12.8427 12.0 0.0039978027 311.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73008 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00011432514 6854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839723 1.9834 7.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6854 1 Aminovaleric_acid-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 492.368 491.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO5/c1-18(7-10-25(33)30-15-5-4-6-26(34)35)21-8-9-22-27-23(12-14-29(21,22)3)28(2)13-11-20(31)16-19(28)17-24(27)32/h18-24,27,31-32H,4-17H2,1-3H3,(H,30,33)(H,34,35)/t18-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1 1 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5 AALAHUXOORKJHH-RIVYKNMTSA-N AALAHUXOORKJHH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432514 CCMSLIB00016341941 49813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839722 2.16886 14.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49813 1 Alanine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 464.337 463.33 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1314 CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C27H45NO5/c1-15(5-8-23(30)31)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28-16(2)25(32)33)13-17(26)14-22(24)29/h15-22,24,28-29H,5-14H2,1-4H3,(H,30,31)(H,32,33)/t15-,16?,17+,18?,19-,20+,21+,22-,24+,26+,27-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 464.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO5 QRGYALCTZSFKCA-NTPYEKEJSA-N QRGYALCTZSFKCA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341941 CCMSLIB00005788126 5979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839722 2.61622 13.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5979 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005464535 83170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.839693 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83170 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582056 12152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839679 0.0 11.0 0.0 472.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12152 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582056 CCMSLIB00016352073 59649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839632 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59649 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 59383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839632 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59383 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 52746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.839632 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52746 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 52757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.839632 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52757 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00000479747 69176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839614 49.44086 7.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69176 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00012336935 30527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839473 2.16859 10.0 0.0009765625 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30527 1 glycodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 450.321 449.314 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 WVULKSPCQVQLCU-BUXLTGKBSA-N 1 Positive MSNLIB-POSITIVE 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012336935 CCMSLIB00006582489 80399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839459 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80399 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839459 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80388 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839459 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80248 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839459 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80382 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839459 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80405 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839459 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80258 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839459 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80373 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839459 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80358 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839459 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80242 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839459 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80236 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839459 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80207 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00006582489 80264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839459 0.0 12.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80264 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582489 CCMSLIB00010113456 33613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839448 0.0 10.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33613 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00003136870 56614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839445 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56614 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 56610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839445 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56610 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00016211496 73105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.839404 3.00303 12.0 0.0009765625 325.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73105 1 quinainehydrochloride monohydrate [CCS=181.16424560546875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 325.192 324.184 1 O[C@@H]([C@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=C(OC)C=C34 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20+/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 325.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H24N2O2 LOUPRKONTZGTKE-AFHBHXEDSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211496 CCMSLIB00006582011 78666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839367 5.02327 11.0 0.0029907227 595.377 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78666 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00000531526 36192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.83933 8.88132 6.0 0.0019989014 225.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36192 1 Phenazine-1-carboxylic Acid LC-ESI qTof Lysate Dorrestein Quinn M+H 225.068 0.0 1 3 Positive GNPS-LIBRARY 225.068 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000531526 CCMSLIB00006582675 49393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.839327 0.0 16.0 0.0 524.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49393 1 Asp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@@H](CC(O)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-PYAHDWKPSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582675 CCMSLIB00006582675 49391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.839327 0.0 16.0 0.0 524.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49391 1 Asp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@@H](CC(O)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-PYAHDWKPSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582675 CCMSLIB00006582675 49395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.839327 0.0 16.0 0.0 524.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49395 1 Asp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@@H](CC(O)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-PYAHDWKPSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582675 CCMSLIB00000849005 14221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14221 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14137 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15249 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14192 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14717 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14357 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14062 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14111 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15059 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15184 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15214 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14439 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14937 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14451 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15574 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 13847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13847 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15138 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15641 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15626 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14737 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14247 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15362 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 13933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13933 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15044 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14906 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14828 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14748 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839304 13.67491 6.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15553 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00005766958 11175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.839277 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_11175 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006582595 84310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839272 1.93621 7.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84310 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582595 CCMSLIB00006582595 84324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839272 1.93621 7.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84324 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582595 CCMSLIB00006402335 69236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.839262 3.41175 8.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69236 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402335 CCMSLIB00010114531 84092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839237 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84092 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006582795 84300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839161 2.04167 12.0 0.0009765625 478.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84300 1 Ser-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23-,24+,26-,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-IWEZKOSASA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582795 CCMSLIB00016347604 39516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839139 3.87063 6.0 0.0010070801 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39516 1 Glutamic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 260.185 259.178 1 3-Octanone_Amine_batch1_P1_E4.mzML:scan:266 CCCCCC(CC)NC(CCC(=O)O)C(=O)O InChI=1S/C13H25NO4/c1-3-5-6-7-10(4-2)14-11(13(17)18)8-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 260.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO4 ZSIBIOXAHZUUAQ-UHFFFAOYSA-N ZSIBIOXAHZUUAQ Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347604 CCMSLIB00016347604 39606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839139 3.87063 6.0 0.0010070801 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39606 1 Glutamic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 260.185 259.178 1 3-Octanone_Amine_batch1_P1_E4.mzML:scan:266 CCCCCC(CC)NC(CCC(=O)O)C(=O)O InChI=1S/C13H25NO4/c1-3-5-6-7-10(4-2)14-11(13(17)18)8-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 260.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO4 ZSIBIOXAHZUUAQ-UHFFFAOYSA-N ZSIBIOXAHZUUAQ Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347604 CCMSLIB00016347604 7631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839139 3.87063 6.0 0.0010070801 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7631 1 Glutamic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 260.185 259.178 1 3-Octanone_Amine_batch1_P1_E4.mzML:scan:266 CCCCCC(CC)NC(CCC(=O)O)C(=O)O InChI=1S/C13H25NO4/c1-3-5-6-7-10(4-2)14-11(13(17)18)8-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 260.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO4 ZSIBIOXAHZUUAQ-UHFFFAOYSA-N ZSIBIOXAHZUUAQ Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347604 CCMSLIB00016347604 7573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839139 3.87063 6.0 0.0010070801 260.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7573 1 Glutamic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 260.185 259.178 1 3-Octanone_Amine_batch1_P1_E4.mzML:scan:266 CCCCCC(CC)NC(CCC(=O)O)C(=O)O InChI=1S/C13H25NO4/c1-3-5-6-7-10(4-2)14-11(13(17)18)8-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 260.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO4 ZSIBIOXAHZUUAQ-UHFFFAOYSA-N ZSIBIOXAHZUUAQ Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347604 CCMSLIB00006114412 43072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.839123 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43072 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016341804 38077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839091 2.02886 14.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38077 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00006581974 29286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839057 2.09663 13.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29286 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00006581974 29289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839057 2.09663 13.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29289 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00000567955 58601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.839007 3.47226 10.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58601 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 Positive MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567955 CCMSLIB00010114531 25898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.839 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25898 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006582092 11816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838928 1.98643 16.0 0.0010375977 522.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11816 1 Glu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO7/c1-16(4-10-25(33)30-23(27(36)37)9-11-26(34)35)20-7-8-21-19-6-5-17-14-18(31)12-13-28(17,2)22(19)15-24(32)29(20,21)3/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18-,19+,20-,21+,22+,23?,24+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 ZDFLHZVTXWIGQV-LWMJQZJZSA-N ZDFLHZVTXWIGQV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582092 CCMSLIB00006582092 11811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838928 1.98643 16.0 0.0010375977 522.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11811 1 Glu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H47NO7/c1-16(4-10-25(33)30-23(27(36)37)9-11-26(34)35)20-7-8-21-19-6-5-17-14-18(31)12-13-28(17,2)22(19)15-24(32)29(20,21)3/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18-,19+,20-,21+,22+,23?,24+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 ZDFLHZVTXWIGQV-LWMJQZJZSA-N ZDFLHZVTXWIGQV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582092 CCMSLIB00003135837 60189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.838928 9.74138 6.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60189 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00005465559 16820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838924 0.0 15.0 0.0 464.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16820 1 """2-((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 464.283 499.297 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1""" 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465559 CCMSLIB00010124782 44664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.838857 3.4821 11.0 0.0010070801 289.217 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44664 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 289.216 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 289.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124782 CCMSLIB00012367887 1906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.838854 0.0 7.0 0.0 284.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1906 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367887 CCMSLIB00012367887 1802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.838854 0.0 7.0 0.0 284.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1802 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367887 CCMSLIB00012367887 1918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.838854 0.0 7.0 0.0 284.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1918 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367887 CCMSLIB00012367887 1909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.838854 0.0 7.0 0.0 284.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1909 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367887 CCMSLIB00013640956 71002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838823 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71002 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 71009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838823 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71009 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00011435704 81979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.838798 0.0 8.0 0.0 309.184 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81979 1 Tau-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 309.184 291.15 1 O=C(NCCS(=O)(O)=O)CCCCCCCCC=C InChI=1S/C13H25NO4S/c1-2-3-4-5-6-7-8-9-10-13(15)14-11-12-19(16,17)18/h2H,1,3-12H2,(H,14,15)(H,16,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 309.184 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO4S SGMVVQSFRFYLAV-UHFFFAOYSA-N SGMVVQSFRFYLAV Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435704 CCMSLIB00006583939 56102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838797 0.0 16.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56102 1 Ile/Leu-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583939 CCMSLIB00006583939 55945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838797 0.0 16.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55945 1 Ile/Leu-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583939 CCMSLIB00006583939 56089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838797 0.0 16.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56089 1 Ile/Leu-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583939 CCMSLIB00003136744 83337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838792 2.73334 15.0 0.0009765625 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83337 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136744 CCMSLIB00003136744 83511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838792 2.73334 15.0 0.0009765625 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83511 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136744 CCMSLIB00013576230 65926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.838761 1.63871 9.0 0.0010375977 633.179 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65926 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576230 CCMSLIB00006582286 28369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838759 1.97334 16.0 0.0010070801 510.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28369 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00006114412 39021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.838708 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39021 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00012367887 24404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.838631 0.0 7.0 0.0 284.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24404 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367887 CCMSLIB00012367887 24380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.838631 0.0 7.0 0.0 284.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24380 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367887 CCMSLIB00006582428 37088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.838597 5.50433 6.0 0.0029907227 543.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37088 1 Gln-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 543.34 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-26(35)31-23(27(36)37)7-8-25(30)34)19-5-6-20-18-15-24(33)22-14-17(32)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 543.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 RREHMGJXGBNQTM-HUXYLRTPSA-N RREHMGJXGBNQTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582428 CCMSLIB00012079086 60782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83859 2.02508 17.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60782 1 tyraminodeoxycholic acid (tyramine-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079086 CCMSLIB00006582657 62962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83858 0.0 13.0 0.0 492.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62962 1 Thr-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582657 CCMSLIB00006582603 23423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.838558 1.86497 7.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23423 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582603 CCMSLIB00003136870 5643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.838544 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5643 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 5642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.838544 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5642 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00011432749 26630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.838525 0.0 6.0 0.0 546.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26630 1 Met-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 546.322 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 546.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432749 CCMSLIB00006581981 470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.838503 0.0 21.0 0.0 566.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_470 1 Citrulline-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 566.38 565.373 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-25(37)33-22(27(38)39)5-4-12-32-28(31)40)19-7-8-20-26-21(15-24(36)30(19,20)3)29(2)11-10-18(34)13-17(29)14-23(26)35/h16-24,26,34-36H,4-15H2,1-3H3,(H,33,37)(H,38,39)(H3,31,32,40)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 566.38 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 RTDQSSMYUXUAHN-PUSGEFJRSA-N RTDQSSMYUXUAHN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581981 CCMSLIB00005435979 39254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838474 0.0 15.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39254 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-3H2O+H 355.263 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435979 CCMSLIB00005435979 39337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838474 0.0 15.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39337 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-3H2O+H 355.263 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435979 CCMSLIB00005435979 39358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838474 0.0 15.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39358 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-3H2O+H 355.263 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435979 CCMSLIB00005435979 39281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838474 0.0 15.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39281 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-3H2O+H 355.263 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435979 CCMSLIB00005435979 39365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838474 0.0 15.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39365 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-3H2O+H 355.263 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435979 CCMSLIB00005435979 39312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838474 0.0 15.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39312 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-3H2O+H 355.263 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435979 CCMSLIB00011432511 26025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.838453 1.98103 9.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26025 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 508.363 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432511 CCMSLIB00016211983 70712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.83842 0.0 7.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70712 1 2-iodo-5-methoxybenzoic-acid [CCS=140.94308471679688] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 278.951 277.944 1 COc1ccc(I)c(c1)C(O)=O InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) 1 Positive GNPS-ION-MOBILITY-LIBRARY 278.951 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H7IO3 DASWULXFGZZRIC-UHFFFAOYSA-N DASWULXFGZZRIC Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211983 CCMSLIB00016339100 86375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.838396 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86375 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00005464860 40311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838357 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40311 1 """(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-DNMBCGTGSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464860 CCMSLIB00016341804 72491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838272 2.02886 18.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72491 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 72458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838272 2.02886 18.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72458 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 72429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838272 2.02886 18.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72429 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00006582172 29288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838258 2.09663 11.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29288 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00006582172 29285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838258 2.09663 11.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29285 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00006114412 5317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.838226 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5317 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010122665 58551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.83817 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58551 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00013015818 22096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.838157 0.0 10.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22096 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00006582402 21951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.838096 6.2786 13.0 0.0029907227 476.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21951 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582402 CCMSLIB00010010612 30343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.838073 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30343 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00010010612 8283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.838073 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8283 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00006582293 79797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.838038 5.39504 13.0 0.0029907227 554.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79797 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582293 CCMSLIB00005720581 86955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.838009 2.57378 6.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86955 1 BIS(2-ETHYLHEXYL)PHTHALATE ESI qTof Commercial Andrew D. Patterson Philip Smith [M+H]+ 391.285 390.277 1 117-81-7 8343 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 1 Positive PSU-MSMLS 391.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720581 CCMSLIB00006114412 64000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.837934 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64000 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00011432522 39104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.837921 1.72722 14.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39104 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 64187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837921 1.72722 14.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64187 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 64188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837921 1.72722 14.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64188 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 39191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.837921 1.72722 14.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39191 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 39322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.837921 1.72722 14.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39322 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 39101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.837921 1.72722 14.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39101 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 39320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.837921 1.72722 14.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39320 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 20836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.837921 1.72722 14.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20836 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 20835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.837921 1.72722 14.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20835 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00006582226 41096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.837901 2.09663 14.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41096 1 Ser-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582226 CCMSLIB00005464545 12608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837858 0.0 11.0 0.0 432.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12608 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 432.31 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464545 CCMSLIB00005766958 5837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837853 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5837 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010113456 69964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837835 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69964 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00011432476 6890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83783 1.93221 18.0 0.0009765625 505.412 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6890 1 Agmatine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 505.411 504.404 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O3/c1-18(6-9-25(36)32-14-4-5-15-33-27(30)31)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(34)16-19(28)17-24(26)35/h18-24,26,34-35H,4-17H2,1-3H3,(H,32,36)(H4,30,31,33)/t18-,19+,20-,21-,22+,23+,24-,26+,28+,29-/m1/s1 1 Positive BILELIB19 505.411 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O3 FPTHYTPDVJLPTB-QEKNZLCGSA-N FPTHYTPDVJLPTB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432476 CCMSLIB00005435822 38899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38899 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38916 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38917 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38893 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38921 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38906 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38903 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38911 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38902 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38924 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38915 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38908 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38910 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38919 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38897 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00005435822 38898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837817 1.47761 15.0 0.0010375977 702.214 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38898 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00011432744 60727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83773 1.79721 7.0 0.0009765625 543.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60727 1 Lys-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 543.377 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 543.377 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432744 CCMSLIB00011432473 6876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.837726 2.10949 18.0 0.0010070801 477.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6876 1 Cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 477.405 476.398 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O3/c1-19(7-10-26(34)31-16-6-4-5-15-30)22-8-9-23-27-24(12-14-29(22,23)3)28(2)13-11-21(32)17-20(28)18-25(27)33/h19-25,27,32-33H,4-18,30H2,1-3H3,(H,31,34)/t19-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1 1 Positive BILELIB19 477.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O3 QXCOJCIHBRJWEX-NKRMQULXSA-N QXCOJCIHBRJWEX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432473 CCMSLIB00005435515 79762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837703 2.26952 17.0 0.0009765625 430.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79762 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435515 CCMSLIB00011432541 65127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837666 3.7605 8.0 0.001953125 519.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65127 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 519.379 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 519.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432541 CCMSLIB00006114412 68777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.837613 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68777 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582289 79824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837581 0.0 13.0 0.0 595.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79824 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582289 CCMSLIB00005465750 27995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.837575 2.57378 16.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27995 1 """(R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465750 CCMSLIB00006582212 2898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837529 0.0 15.0 0.0 521.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2898 1 Lys-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582212 CCMSLIB00010122665 15803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837505 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15803 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006584134 3421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837498 0.0 12.0 0.0 472.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3421 1 Asp-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 472.306 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 2 Positive BILELIB19 472.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-OJDXPLIOSA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584134 CCMSLIB00010109926 73858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.837486 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73858 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013583465 83513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837465 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83513 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013583465 83339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837465 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83339 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00003137635 54830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837372 19.66804 6.0 0.0029907227 152.057 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54830 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 152.06 0.0 1 73405 3 Positive GNPS-NIST14-MATCHES 152.06 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137635 CCMSLIB00010109239 19251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.837365 0.0 16.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19251 1 Glycocholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 448.306 0.0 1 CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 Positive BERKELEY-LAB 448.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-UHFFFAOYSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109239 CCMSLIB00016340538 52958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837325 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52958 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 52970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837325 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52970 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 36854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837325 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36854 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00016340538 36873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837325 0.0 6.0 0.0 357.359 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36873 1 Candidate Spermine-C10:0 (delta mass:154.1358) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 357.359 357.359 0 CCCCCCCCCC(=O)NCCCNCCCCNCCCN InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h22-23H,2-19,21H2,1H3,(H,24,25) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 357.359 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H44N4O CLSJXDDDLCQHQU-UHFFFAOYSA-N CLSJXDDDLCQHQU Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340538 CCMSLIB00000567955 44845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.837306 3.47226 9.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44845 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 Positive MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567955 CCMSLIB00000086025 23121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837298 16.7784 8.0 0.007019043 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23121 1 MLS002153451-01!N-Oleoyldopamine105955-11-1 LC-ESI qTof NIH Pharmacologically Active Library Dorrestein VP/LMS M+H 418.338 417.324 1 CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9- 1 Positive GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE 418.338 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 QQBPLXNESPTPNU-KTKRTIGZSA-N QQBPLXNESPTPNU Benzenoids Phenols Benzenediols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000086025 CCMSLIB00000086025 23105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837298 16.7784 8.0 0.007019043 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23105 1 MLS002153451-01!N-Oleoyldopamine105955-11-1 LC-ESI qTof NIH Pharmacologically Active Library Dorrestein VP/LMS M+H 418.338 417.324 1 CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9- 1 Positive GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE 418.338 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 QQBPLXNESPTPNU-KTKRTIGZSA-N QQBPLXNESPTPNU Benzenoids Phenols Benzenediols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000086025 CCMSLIB00010122665 77433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.837294 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77433 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00012079088 84046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.837261 3.81204 13.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84046 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012951155 3515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.83724 0.0 6.0 0.0 154.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_3515 1 4-hydroxy-5-methylpyridine-3-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 154.05 153.043 1 Cc1c[nH]cc(C(=O)O)c1=O InChI=1S/C7H7NO3/c1-4-2-8-3-5(6(4)9)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11) GGFJMMODEZOLIY-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 154.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H7NO3 GGFJMMODEZOLIY-UHFFFAOYSA-N GGFJMMODEZOLIY Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012951155 CCMSLIB00012876382 48628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.837238 0.0 6.0 0.0 229.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48628 1 96197-36-3 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 229.097 228.09 1 O=C(O)c1nn(-c2ccccc2)c2c1CCC2 InChI=1S/C13H12N2O2/c16-13(17)12-10-7-4-8-11(10)15(14-12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,17) GLJYJHLGZYJNJK-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 229.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H12N2O2 GLJYJHLGZYJNJK-UHFFFAOYSA-N GLJYJHLGZYJNJK Organoheterocyclic compounds Azoles Pyrazoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012876382 CCMSLIB00006582631 31519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.837226 3.49187 7.0 0.001953125 559.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31519 1 Gln-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 559.335 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 559.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-IHBHWSSVSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582631 CCMSLIB00012367887 10536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837177 0.0 6.0 0.0 284.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10536 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367887 CCMSLIB00012367887 10560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.837177 0.0 6.0 0.0 284.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10560 1 121429-06-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 284.095 283.088 1 COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17) MNBUNUWZMJHWFD-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 284.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4S MNBUNUWZMJHWFD-UHFFFAOYSA-N MNBUNUWZMJHWFD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012367887 CCMSLIB00005465197 66070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.837023 0.0 12.0 0.0 359.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66070 1 """(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 359.258 394.272 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@H](C)CC(O)=O """InChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17+,18-,19+,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 359.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O5 SHUYNJFEXPRUGR-RTCCEZQESA-N SHUYNJFEXPRUGR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465197 CCMSLIB00016348540 57446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836998 5.24432 6.0 0.0009918213 189.124 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57446 1 alpha-Methylalanine_acetoacetamide (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 189.123 188.116 1 acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1128 CC(CC(N)=O)NC(C)(C)C(=O)O InChI=1S/C8H16N2O3/c1-5(4-6(9)11)10-8(2,3)7(12)13/h5,10H,4H2,1-3H3,(H2,9,11)(H,12,13) 1 Positive GNPS-ALKYLAMINES-LIBRARY 189.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H16N2O3 XXHAYTYVVPLJGE-UHFFFAOYSA-N XXHAYTYVVPLJGE Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016348540 CCMSLIB00006582287 23560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836982 4.09107 14.0 0.0020141602 492.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23560 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00006582245 19263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836974 2.1123 15.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19263 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00006582264 67843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836973 1.93621 14.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67843 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00006582264 67858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836973 1.93621 14.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67858 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00010122665 3249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836961 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3249 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005766958 71707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836938 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71707 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013583465 61418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836911 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61418 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00005464979 7018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836897 2.58687 16.0 0.0010070801 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7018 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00006581910 53546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.836886 0.0 16.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53546 1 7-oxolithocholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 391.284 390.277 1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O """InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1""" DXOCDBGWDZAYRQ-AURDAFMXSA-N 1 Positive GNPS-SCIEX-LIBRARY 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 DXOCDBGWDZAYRQ-AURDAFMXSA-N DXOCDBGWDZAYRQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581910 CCMSLIB00010122665 55725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836879 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55725 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00016340262 20887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.836838 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20887 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 20678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.836838 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20678 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 61130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836838 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61130 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 61106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836838 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61106 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 20876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.836838 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20876 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 60695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836838 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60695 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00003135837 2126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836796 9.74138 7.0 0.0019989014 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2126 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1 515695 3 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00006581999 67934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836731 1.8659 16.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67934 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581999 CCMSLIB00006581999 67864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836731 1.8659 16.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67864 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581999 CCMSLIB00006582286 24196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836701 29.4207 19.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24196 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00006582286 24093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836701 29.4207 19.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24093 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00005464768 19944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836698 0.0 13.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19944 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464768 CCMSLIB00005464768 19778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836698 0.0 13.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19778 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464768 CCMSLIB00016341671 24177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.83668 1.91303 8.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24177 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 24205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.83668 1.91303 8.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24205 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 24159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.83668 1.91303 8.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24159 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00003138970 64610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836637 0.0 11.0 0.0 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64610 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00006582177 80939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836631 4.22844 10.0 0.0020141602 476.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80939 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006582401 19530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836628 0.0 13.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19530 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00016340153 48645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836607 3.59472 6.0 0.0010070801 280.154 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48645 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 82685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836607 3.59472 6.0 0.0010070801 280.154 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82685 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 48746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836607 3.59472 6.0 0.0010070801 280.154 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48746 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 82943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836607 3.59472 6.0 0.0010070801 280.154 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82943 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 48602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836607 3.59472 6.0 0.0010070801 280.154 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48602 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00016340153 82755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836607 3.59472 6.0 0.0010070801 280.154 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82755 1 Candidate Tyrosine-C6:0 (delta mass:98.0736) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 280.155 280.155 0 CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 280.155 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340153 CCMSLIB00005465399 79625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836588 0.0 11.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79625 1 """(4R)-4-((3R,4R,5S,7R,9S,10R,13R,14S,17R)-3,4,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)[C@@H]2O)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18-,19-,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 AIHWGPJJINPTRP-GYNBETSRSA-N AIHWGPJJINPTRP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465399 CCMSLIB00005464979 14828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836582 2.58687 15.0 0.0010070801 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14828 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00010122665 41839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83654 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41839 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006680124 43900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836537 0.0 16.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43900 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00006582116 48272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83649 2.09663 14.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48272 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00006582116 48271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83649 2.09663 14.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48271 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00006114412 40360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.836487 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40360 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013576660 37276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836479 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37276 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576660 CCMSLIB00012853431 451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836468 0.0 7.0 0.0 343.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_451 1 AKOS008592490 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 343.165 342.158 1 COc1c(OC)cc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1 InChI=1S/C19H22N2O4/c1-12-7-13(2)9-15(8-12)21-18(22)11-20-19(23)14-5-6-16(24-3)17(10-14)25-4/h5-10H,11H2,1-4H3,(H,20,23)(H,21,22) XPPNHBVAQCPSCT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 343.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O4 XPPNHBVAQCPSCT-UHFFFAOYSA-N XPPNHBVAQCPSCT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012853431 CCMSLIB00012853431 37658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836468 0.0 7.0 0.0 343.165 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37658 1 AKOS008592490 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 343.165 342.158 1 COc1c(OC)cc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1 InChI=1S/C19H22N2O4/c1-12-7-13(2)9-15(8-12)21-18(22)11-20-19(23)14-5-6-16(24-3)17(10-14)25-4/h5-10H,11H2,1-4H3,(H,20,23)(H,21,22) XPPNHBVAQCPSCT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 343.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O4 XPPNHBVAQCPSCT-UHFFFAOYSA-N XPPNHBVAQCPSCT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012853431 CCMSLIB00012762323 79812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836435 10.82981 6.0 0.0039978027 369.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79812 1 AKOS028885203 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 369.148 368.141 1 COc1cc(OC)cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1 InChI=1S/C17H24N2O5S/c1-23-15-9-13(10-16(11-15)24-2)17(20)19-6-4-18(5-7-19)14-3-8-25(21,22)12-14/h9-11,14H,3-8,12H2,1-2H3 XKWXWPRZHJNFCZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 369.148 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24N2O5S XKWXWPRZHJNFCZ-UHFFFAOYSA-N XKWXWPRZHJNFCZ Lysine alkaloids Indolizidine alkaloids|Quinolizidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012762323 CCMSLIB00006582177 41770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836432 6.2786 9.0 0.0029907227 476.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41770 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00010124781 32705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836409 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32705 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124781 CCMSLIB00011432541 49234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836394 1.88025 8.0 0.0009765625 519.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49234 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 519.379 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 519.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432541 CCMSLIB00006584242 72501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836388 1.98117 17.0 0.0010070801 508.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72501 1 Asp-DCA ESI qToF Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO7/c1-15(4-9-24(32)29-22(26(35)36)14-25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-27(16,2)21(18)13-23(31)28(19,20)3/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 KRXFBWAVDGDSRN-NNXRQJHTSA-N KRXFBWAVDGDSRN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584242 CCMSLIB00006584242 72503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836388 1.98117 17.0 0.0010070801 508.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72503 1 Asp-DCA ESI qToF Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO7/c1-15(4-9-24(32)29-22(26(35)36)14-25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-27(16,2)21(18)13-23(31)28(19,20)3/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 KRXFBWAVDGDSRN-NNXRQJHTSA-N KRXFBWAVDGDSRN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584242 CCMSLIB00016343993 53721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.836368 0.0 8.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53721 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 53688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.836368 0.0 8.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53688 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00016343993 53671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.836368 0.0 8.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53671 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00000086025 59559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.836349 16.7784 6.0 0.007019043 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59559 1 MLS002153451-01!N-Oleoyldopamine105955-11-1 LC-ESI qTof NIH Pharmacologically Active Library Dorrestein VP/LMS M+H 418.338 417.324 1 CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9- 1 Positive GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE 418.338 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 QQBPLXNESPTPNU-KTKRTIGZSA-N QQBPLXNESPTPNU Benzenoids Phenols Benzenediols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000086025 CCMSLIB00000086025 59558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.836349 16.7784 6.0 0.007019043 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59558 1 MLS002153451-01!N-Oleoyldopamine105955-11-1 LC-ESI qTof NIH Pharmacologically Active Library Dorrestein VP/LMS M+H 418.338 417.324 1 CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9- 1 Positive GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE 418.338 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 QQBPLXNESPTPNU-KTKRTIGZSA-N QQBPLXNESPTPNU Benzenoids Phenols Benzenediols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000086025 CCMSLIB00005463909 18195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83629 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18195 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00006582233 63489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836226 2.1973 11.0 0.0010070801 458.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63489 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 458.326 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 458.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582233 CCMSLIB00016339515 29424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29424 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 29068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29068 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 28976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28976 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 29209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29209 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 29467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29467 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 30492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30492 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 30366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30366 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 29252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29252 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 68865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68865 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 29125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29125 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 30284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30284 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 29172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29172 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 68905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68905 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 68907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68907 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 29079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29079 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 68790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68790 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 30399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30399 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 28963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28963 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 68743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68743 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 28954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28954 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 28924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28924 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 30568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30568 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 68189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68189 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 68804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68804 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 30574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30574 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 29239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29239 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 68415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68415 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 29625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836219 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29625 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00005768427 55231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.83614 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55231 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00006583866 14521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836098 0.0 16.0 0.0 488.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14521 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583866 CCMSLIB00006583866 63841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836098 0.0 16.0 0.0 488.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63841 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583866 CCMSLIB00010122665 17608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836079 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17608 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00011432464 23576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.836072 1.82044 24.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23576 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011429940 17239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836069 0.0 17.0 0.0 531.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_17239 1 (((3a,7a,12a)-3,7,12-trihydroxy-24-oxocholan-22-en-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 531.31 513.276 1 O=S(O)(CCNC(/C=C/[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O)=O InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h4,7,15-22,24,28-30H,5-6,8-14H2,1-3H3,(H,27,31)(H,32,33,34)/b7-4+/t15-,16?,17-,18?,19+,20+,21-,22+,24+,25+,26-/m1/s1 1 Positive BILELIB19 531.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO7S QXADAGXJMAGASS-GSZFAQCHSA-N QXADAGXJMAGASS Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429940 CCMSLIB00011429940 17126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836069 0.0 17.0 0.0 531.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_17126 1 (((3a,7a,12a)-3,7,12-trihydroxy-24-oxocholan-22-en-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 531.31 513.276 1 O=S(O)(CCNC(/C=C/[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O)=O InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h4,7,15-22,24,28-30H,5-6,8-14H2,1-3H3,(H,27,31)(H,32,33,34)/b7-4+/t15-,16?,17-,18?,19+,20+,21-,22+,24+,25+,26-/m1/s1 1 Positive BILELIB19 531.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO7S QXADAGXJMAGASS-GSZFAQCHSA-N QXADAGXJMAGASS Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429940 CCMSLIB00011429940 17560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836069 0.0 17.0 0.0 531.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_17560 1 (((3a,7a,12a)-3,7,12-trihydroxy-24-oxocholan-22-en-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 531.31 513.276 1 O=S(O)(CCNC(/C=C/[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O)=O InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h4,7,15-22,24,28-30H,5-6,8-14H2,1-3H3,(H,27,31)(H,32,33,34)/b7-4+/t15-,16?,17-,18?,19+,20+,21-,22+,24+,25+,26-/m1/s1 1 Positive BILELIB19 531.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO7S QXADAGXJMAGASS-GSZFAQCHSA-N QXADAGXJMAGASS Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429940 CCMSLIB00006582654 31473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.836063 2.04167 14.0 0.0009765625 478.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31473 1 Ser-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23-,24+,26-,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-IWEZKOSASA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582654 CCMSLIB00006114412 57431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.836017 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57431 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016211850 28071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836008 0.0 8.0 0.0 343.188 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_28071 1 cyclopropanecarboxylic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_cadaverine [CCS=183.25625610351562] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 343.188 342.18 1 O=C(NCCCCCNC(=O)C1CC1)c1cccc(-n2cnnn2)c1 InChI=1S/C17H22N6O2/c24-16(13-7-8-13)18-9-2-1-3-10-19-17(25)14-5-4-6-15(11-14)23-12-20-21-22-23/h4-6,11-13H,1-3,7-10H2,(H,18,24)(H,19,25) 1 Positive GNPS-ION-MOBILITY-LIBRARY 343.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N6O2 IYEJBIVIYPXCMT-UHFFFAOYSA-N IYEJBIVIYPXCMT Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211850 CCMSLIB00010011389 29157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29157 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29046 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29023 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29250 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29079 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29578 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29571 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29566 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29050 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29165 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29161 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 85799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85799 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 68769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68769 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29500 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29425 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29446 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29434 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29417 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29415 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29085 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29095 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 69106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69106 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29222 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29380 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29612 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29321 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29648 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29345 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29638 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29629 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 28982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28982 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29506 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 28992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28992 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29305 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 69272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69272 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29660 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 28972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28972 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29118 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29067 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 28984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28984 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 28957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28957 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 86104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86104 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29483 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 28956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28956 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 86005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86005 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29258 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29141 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00010011389 29234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.836005 0.0 7.0 0.0 342.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29234 1 Citrulline-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 342.239 341.231 1 O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 342.239 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31N3O4 RLWPZICNTQULBT-UHFFFAOYSA-N RLWPZICNTQULBT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011389 CCMSLIB00013640956 27904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83593 4.07494 9.0 0.0010070801 247.141 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27904 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 27903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83593 4.07494 9.0 0.0010070801 247.141 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27903 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006680124 67828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835923 2.29067 14.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67828 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00011432767 16334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.835914 2.1123 15.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16334 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432767 CCMSLIB00013583465 24879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835913 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24879 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013583465 24707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835913 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24707 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013940615 3605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.835865 0.0 7.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3605 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00010123244 34853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835865 1.98918 16.0 0.0010070801 506.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34853 1 Candidate sulfated cholic acid LC-ESI qTof Lysate Dorrestein Dorrestein M+H 506.28 0.0 1 3 Positive GNPS-LIBRARY 506.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123244 CCMSLIB00010113456 43271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.835864 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43271 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00003136045 61668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835852 0.0 13.0 0.0 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61668 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.352 386.355 1 57885 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 3 Positive GNPS-NIST14-MATCHES 369.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136045 CCMSLIB00006582300 56010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.835819 0.0 10.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56010 1 Ala-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-ZNFFIOPCSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582300 CCMSLIB00006582300 55985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.835819 0.0 10.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55985 1 Ala-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-ZNFFIOPCSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582300 CCMSLIB00006582300 56167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.835819 0.0 10.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56167 1 Ala-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-ZNFFIOPCSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582300 CCMSLIB00006582172 41095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835785 0.0 14.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41095 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00006581917 5219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.835753 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5219 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00010122665 79177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835715 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79177 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00013583465 19949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.835705 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19949 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013583465 19783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.835705 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19783 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00016222936 83965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.835683 2.78142 6.0 0.0009765625 351.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83965 1 penicillin v [CCS=184.6785430908203] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 351.102 350.094 1 CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22) 1 Positive GNPS-ION-MOBILITY-LIBRARY 351.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H18N2O5S BPLBGHOLXOTWMN-UHFFFAOYSA-N BPLBGHOLXOTWMN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues β-lactams Penicillins Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016222936 CCMSLIB00006581995 16356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.835616 0.0 19.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16356 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00011432542 32384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835586 0.0 8.0 0.0 559.372 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32384 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 559.372 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 559.372 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432542 CCMSLIB00011435145 30444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.835584 0.0 9.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30444 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 30650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.835584 0.0 9.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30650 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 30170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.835584 0.0 9.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30170 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 68952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835584 0.0 9.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68952 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 68678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835584 0.0 9.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68678 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 68831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835584 0.0 9.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68831 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00013015818 38096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.835547 0.0 10.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38096 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00013015818 78782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.83554 0.0 10.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78782 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00003139278 67270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835538 2.69796 13.0 0.0010070801 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67270 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00005464742 60181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835509 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60181 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00005464742 60018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835509 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60018 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00006114412 56622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835504 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56622 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013640956 77680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.835484 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77680 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 77676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.835484 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77676 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00005464704 56407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835454 0.0 14.0 0.0 361.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56407 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00010122199 41731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.835433 0.0 7.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41731 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00012818722 57144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.835414 3.68711 6.0 0.0010070801 273.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57144 1 AKOS034150265 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 273.135 272.127 1 CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1 InChI=1S/C14H16N4O2/c1-9(19)17-11-4-5-18(7-11)14(20)10-2-3-12-13(6-10)16-8-15-12/h2-3,6,8,11H,4-5,7H2,1H3,(H,15,16)(H,17,19) SCKSUAMROHZFTM-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 273.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N4O2 SCKSUAMROHZFTM-UHFFFAOYSA-N SCKSUAMROHZFTM Tryptophan alkaloids Carboline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012818722 CCMSLIB00012818722 38386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835414 3.68711 6.0 0.0010070801 273.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38386 1 AKOS034150265 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 273.135 272.127 1 CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1 InChI=1S/C14H16N4O2/c1-9(19)17-11-4-5-18(7-11)14(20)10-2-3-12-13(6-10)16-8-15-12/h2-3,6,8,11H,4-5,7H2,1H3,(H,15,16)(H,17,19) SCKSUAMROHZFTM-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 273.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N4O2 SCKSUAMROHZFTM-UHFFFAOYSA-N SCKSUAMROHZFTM Tryptophan alkaloids Carboline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012818722 CCMSLIB00012818722 38331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835414 3.68711 6.0 0.0010070801 273.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38331 1 AKOS034150265 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 273.135 272.127 1 CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1 InChI=1S/C14H16N4O2/c1-9(19)17-11-4-5-18(7-11)14(20)10-2-3-12-13(6-10)16-8-15-12/h2-3,6,8,11H,4-5,7H2,1H3,(H,15,16)(H,17,19) SCKSUAMROHZFTM-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 273.135 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N4O2 SCKSUAMROHZFTM-UHFFFAOYSA-N SCKSUAMROHZFTM Tryptophan alkaloids Carboline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012818722 CCMSLIB00006114412 15073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_15073 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19649 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19597 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20118 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20114 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20149 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19995 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19825 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19782 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20067 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19786 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19667 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19885 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20101 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19612 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19932 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19840 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.835407 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19513 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010122665 193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.835312 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_193 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010114531 38408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835257 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38408 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005464811 66823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.835246 0.0 12.0 0.0 369.242 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66823 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 369.242 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 369.242 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464811 CCMSLIB00011432766 779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.835235 2.09663 17.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_779 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432766 CCMSLIB00006582034 79192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83523 1.99686 13.0 0.0010070801 504.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79192 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.331 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 504.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582034 CCMSLIB00006582344 3368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83521 6.2786 12.0 0.0029907227 476.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3368 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582344 CCMSLIB00006114412 85171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.835202 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85171 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013640956 26928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.835146 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26928 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 26938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.835146 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26938 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00010011988 48049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.835136 0.0 6.0 0.0 155.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48049 1 Gentisic acid LC-ESI qTof Commercial Stephane GREFF Stephane GREFF M+H 155.034 154.027 1 490-79-9 3469 C1=CC(=C(C=C1O)C(=O)O)O 1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N 3 Positive GNPS-LIBRARY 155.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O4 WXTMDXOMEHJXQO-UHFFFAOYSA-N WXTMDXOMEHJXQO Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011988 CCMSLIB00006582240 64230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.835097 4.02878 17.0 0.0019836426 492.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64230 1 Val-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile Acid[Chemical Family] C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582240 CCMSLIB00016352498 41765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.83509 3.20585 6.0 0.0010070801 314.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41765 1 2-phenylglycine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 314.138 313.131 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1269 COc1cc(/C=C/CNC(C(=O)O)c2ccccc2)ccc1O InChI=1S/C18H19NO4/c1-23-16-12-13(9-10-15(16)20)6-5-11-19-17(18(21)22)14-7-3-2-4-8-14/h2-10,12,17,19-20H,11H2,1H3,(H,21,22)/b6-5+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 314.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO4 JLXOJCKWKJSBGZ-AATRIKPKSA-N JLXOJCKWKJSBGZ Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352498 CCMSLIB00012079088 85439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.835 3.81204 13.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85439 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00006582629 16410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.83491 1.6598 10.0 0.0009765625 588.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16410 1 Citrulline-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 588.362 565.373 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-23(35)33-22(27(38)39)5-4-14-32-28(31)40)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(34)15-21(30)25(36)26(24)37/h16-22,24-26,34,36-37H,4-15H2,1-3H3,(H,33,35)(H,38,39)(H3,31,32,40)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 588.362 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-UPLFVSOVSA-N DEGZERHELDWHIJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582629 CCMSLIB00013641423 21322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834899 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21322 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00010111331 27277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.834892 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27277 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00006581990 23526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834835 3.93293 14.0 0.0019836426 504.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23526 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581990 CCMSLIB00006581990 23513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834835 3.93293 14.0 0.0019836426 504.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23513 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581990 CCMSLIB00006118584 56561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834832 2.16859 13.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56561 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118584 CCMSLIB00010111331 44049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.834828 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44049 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00005465712 18825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834814 0.0 13.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18825 1 """(R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)/C=C/C(O)=O """InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-20,22,25-26H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 BXUVIKFICAYYEQ-APOROQGKSA-N BXUVIKFICAYYEQ Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465712 CCMSLIB00010103136 22038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.834783 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22038 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00006582290 79826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.834763 3.48855 12.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79826 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582290 CCMSLIB00000853124 31103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31103 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 16115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16115 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 16098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16098 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 16087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16087 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 15962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15962 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 16170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16170 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 16048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16048 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31016 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31005 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31115 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 15980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15980 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31060 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 16030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16030 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31089 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31049 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31137 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31023 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 16136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16136 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 15992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15992 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834744 36.34639 6.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31094 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00013576125 22301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834741 2.19306 8.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22301 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00006582293 67248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834738 3.63339 9.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67248 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582293 CCMSLIB00006582293 67251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834738 3.63339 9.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67251 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582293 CCMSLIB00006582293 67250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834738 3.63339 9.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67250 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582293 CCMSLIB00006582293 67246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834738 3.63339 9.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67246 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582293 CCMSLIB00006582293 67249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834738 3.63339 9.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67249 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582293 CCMSLIB00006582293 67247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834738 3.63339 9.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67247 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582293 CCMSLIB00006582768 80454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834676 1.8993 6.0 0.0010375977 546.303 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80454 1 Asp-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 546.304 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 546.304 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-ULAZFDFUSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582768 CCMSLIB00005464704 9616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834647 0.0 14.0 0.0 361.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_9616 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00006582796 25969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834587 0.0 7.0 0.0 518.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25969 1 Ser-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 518.309 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23-,24+,26-,27-/m1/s1 2 Positive BILELIB19 518.309 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-IWEZKOSASA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582796 CCMSLIB00013940616 26365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.834547 0.0 6.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26365 1 """2,4,6-Tri-tert-butylphenol_CE45""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940616 CCMSLIB00013641246 36433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.834499 0.0 6.0 0.0 219.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36433 1 3-hydroxypropionyl lysine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 219.134 218.127 1 NCCCC[C@H](NC(=O)CCO)C(=O)O """InChI=1S/C9H18N2O4/c10-5-2-1-3-7(9(14)15)11-8(13)4-6-12/h7,12H,1-6,10H2,(H,11,13)(H,14,15)/t7-/m0/s1""" """InChI=1S/C9H18N2O4/c10-5-2-1-3-7(9(14)15)11-8(13)4-6-12/h7,12H,1-6,10H2,(H,11,13)(H,14,15)/t7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 219.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N2O4 RYWGMYXJZZQVIX-ZETCQYMHSA-N RYWGMYXJZZQVIX Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641246 CCMSLIB00006582718 445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.834488 1.79713 9.0 0.0010375977 577.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_445 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00011434811 55219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.834471 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55219 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 54849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.834471 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54849 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 54891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.834471 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54891 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 25292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.834471 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25292 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 24635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.834471 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24635 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 24700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.834471 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24700 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00006582604 62 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.834467 3.74134 6.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582604 CCMSLIB00011432512 22122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.834432 4.10758 11.0 0.0020141602 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22122 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 490.352 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432512 CCMSLIB00006582007 32348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834429 2.04167 13.0 0.0009765625 478.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32348 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582007 CCMSLIB00016212588 23174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834397 4.29148 7.0 0.0009918213 231.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23174 1 4-cyanobenzoic-acid_piperidin-4-ol [CCS=158.7259979248047] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 231.114 230.106 1 N#Cc1ccc(C(=O)OC2CCNCC2)cc1 InChI=1S/C13H14N2O2/c14-9-10-1-3-11(4-2-10)13(16)17-12-5-7-15-8-6-12/h1-4,12,15H,5-8H2 1 Positive GNPS-ION-MOBILITY-LIBRARY 231.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold H3N VKUSJMABNAJSNF-UHFFFAOYSA-N VKUSJMABNAJSNF Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212588 CCMSLIB00016212588 23179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834397 4.29148 7.0 0.0009918213 231.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23179 1 4-cyanobenzoic-acid_piperidin-4-ol [CCS=158.7259979248047] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 231.114 230.106 1 N#Cc1ccc(C(=O)OC2CCNCC2)cc1 InChI=1S/C13H14N2O2/c14-9-10-1-3-11(4-2-10)13(16)17-12-5-7-15-8-6-12/h1-4,12,15H,5-8H2 1 Positive GNPS-ION-MOBILITY-LIBRARY 231.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold H3N VKUSJMABNAJSNF-UHFFFAOYSA-N VKUSJMABNAJSNF Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212588 CCMSLIB00016212588 38630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834397 4.29148 7.0 0.0009918213 231.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38630 1 4-cyanobenzoic-acid_piperidin-4-ol [CCS=158.7259979248047] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 231.114 230.106 1 N#Cc1ccc(C(=O)OC2CCNCC2)cc1 InChI=1S/C13H14N2O2/c14-9-10-1-3-11(4-2-10)13(16)17-12-5-7-15-8-6-12/h1-4,12,15H,5-8H2 1 Positive GNPS-ION-MOBILITY-LIBRARY 231.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold H3N VKUSJMABNAJSNF-UHFFFAOYSA-N VKUSJMABNAJSNF Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212588 CCMSLIB00016212588 38633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834397 4.29148 7.0 0.0009918213 231.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38633 1 4-cyanobenzoic-acid_piperidin-4-ol [CCS=158.7259979248047] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 231.114 230.106 1 N#Cc1ccc(C(=O)OC2CCNCC2)cc1 InChI=1S/C13H14N2O2/c14-9-10-1-3-11(4-2-10)13(16)17-12-5-7-15-8-6-12/h1-4,12,15H,5-8H2 1 Positive GNPS-ION-MOBILITY-LIBRARY 231.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold H3N VKUSJMABNAJSNF-UHFFFAOYSA-N VKUSJMABNAJSNF Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212588 CCMSLIB00006581981 79852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.834386 1.72422 20.0 0.0009765625 566.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79852 1 Citrulline-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 566.38 565.373 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-25(37)33-22(27(38)39)5-4-12-32-28(31)40)19-7-8-20-26-21(15-24(36)30(19,20)3)29(2)11-10-18(34)13-17(29)14-23(26)35/h16-24,26,34-36H,4-15H2,1-3H3,(H,33,37)(H,38,39)(H3,31,32,40)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 566.38 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 RTDQSSMYUXUAHN-PUSGEFJRSA-N RTDQSSMYUXUAHN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581981 CCMSLIB00013583465 19947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.834259 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19947 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013583465 19781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.834259 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19781 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00006114412 69723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.834246 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69723 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582295 23552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834238 2.05379 15.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23552 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582295 CCMSLIB00012356111 54099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.834222 27.68762 7.0 0.009002686 325.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54099 1 AU1235 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 325.152 324.145 1 O=C(Nc1c(F)c(F)c(F)cc1)NC12CC3CC(CC(C3)C1)C2 InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23) PYDHHHKUANVSJV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 325.152 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H19F3N2O PYDHHHKUANVSJV-UHFFFAOYSA-N PYDHHHKUANVSJV Benzenoids Benzene and substituted derivatives N-phenylureas Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012356111 CCMSLIB00012356111 10883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.834222 27.68762 7.0 0.009002686 325.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10883 1 AU1235 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 325.152 324.145 1 O=C(Nc1c(F)c(F)c(F)cc1)NC12CC3CC(CC(C3)C1)C2 InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23) PYDHHHKUANVSJV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 325.152 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H19F3N2O PYDHHHKUANVSJV-UHFFFAOYSA-N PYDHHHKUANVSJV Benzenoids Benzene and substituted derivatives N-phenylureas Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012356111 CCMSLIB00013576260 11175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.834204 0.0 9.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11175 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00005464837 60182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83418 0.0 14.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60182 1 """(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-UPSXFCICSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464837 CCMSLIB00005464837 60019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83418 0.0 14.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60019 1 """(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-UPSXFCICSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464837 CCMSLIB00006582049 3342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834172 3.96974 11.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3342 1 Ornithine-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-YPGVXHCWSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582049 CCMSLIB00006582049 3403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.834172 3.96974 11.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3403 1 Ornithine-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-YPGVXHCWSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582049 CCMSLIB00006582086 35555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834162 37.34198 14.0 0.018981934 508.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35555 1 Asp-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO7/c1-15(4-9-24(32)29-22(26(35)36)14-25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-27(16,2)21(18)13-23(31)28(19,20)3/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 KRXFBWAVDGDSRN-NNXRQJHTSA-N KRXFBWAVDGDSRN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582086 CCMSLIB00006582086 35554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834162 37.34198 14.0 0.018981934 508.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35554 1 Asp-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO7/c1-15(4-9-24(32)29-22(26(35)36)14-25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-27(16,2)21(18)13-23(31)28(19,20)3/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 KRXFBWAVDGDSRN-NNXRQJHTSA-N KRXFBWAVDGDSRN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582086 CCMSLIB00000567955 19501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.834102 3.47226 9.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19501 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 Positive MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567955 CCMSLIB00006370256 23453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.834082 9.87005 8.0 0.0029907227 303.013 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23453 1 Ellagic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.01 302.006 1 O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23 InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H 1 Positive BMDMS-NP 303.01 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H6O8 AFSDNFLWKVMVRB-UHFFFAOYSA-N AFSDNFLWKVMVRB Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Phenolic acids (C6-C1) Gallotannins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006370256 CCMSLIB00013576298 82507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.834051 0.0 7.0 0.0 242.1 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82507 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 242.1 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 242.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576298 CCMSLIB00005464868 65820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.834034 2.61621 14.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65820 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-NSYKHXCCSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464868 CCMSLIB00013641423 53553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.833961 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53553 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00010116398 36634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.83395 2.41882 10.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36634 1 Tomatidine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 416.352 0.0 1 CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C """InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1""" 3 Positive BERKELEY-LAB 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116398 CCMSLIB00005464979 26202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833902 2.58687 15.0 0.0010070801 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26202 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00006582280 78650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833825 3.97782 9.0 0.0020141602 506.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78650 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00011432766 17340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833816 2.09663 15.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17340 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432766 CCMSLIB00006582337 3343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.833804 4.19959 16.0 0.0019836426 472.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3343 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582337 CCMSLIB00006582009 35866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.833798 0.0 14.0 0.0 510.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35866 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582009 CCMSLIB00006582009 35898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.833798 0.0 14.0 0.0 510.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35898 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582009 CCMSLIB00005464535 31178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.833797 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31178 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005883288 17328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833787 2.09421 16.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17328 1 GLYCOCHOLATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 466.316 0.0 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 1 Positive GNPS-LIBRARY 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883288 CCMSLIB00005435547 61417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.833749 2.68347 12.0 0.0010070801 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61417 1 hyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 83-49-8 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435547 CCMSLIB00012791877 10986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.833709 0.0 6.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10986 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 10929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.833709 0.0 6.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10929 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00012791877 10915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.833709 0.0 6.0 0.0 264.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10915 1 AKOS005919373 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 264.159 263.152 1 CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1 InChI=1S/C15H21NO3/c1-4-12-5-7-13(8-6-12)15(19)16(11(2)3)10-9-14(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18) CGOIPGDTSPQFMN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 CGOIPGDTSPQFMN-UHFFFAOYSA-N CGOIPGDTSPQFMN Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791877 CCMSLIB00006122424 36872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.83368 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36872 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 37113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.83368 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37113 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 36900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.83368 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36900 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 36834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.83368 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36834 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 37262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.83368 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37262 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 37181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.83368 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37181 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 36966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.83368 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36966 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 37216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.83368 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37216 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 37050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.83368 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37050 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00010113456 41861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.833674 3.71334 9.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41861 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00005464798 84172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833582 0.0 13.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84172 1 """(R)-4-((3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C[C@@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-PLYQRAMGSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464798 CCMSLIB00011435154 48098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.833553 0.0 7.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48098 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00011435154 86264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.833553 0.0 7.0 0.0 329.259 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86264 1 tryptamine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 329.259 328.251 1 CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 329.259 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32N2O IYGPUGQNWXIRQK-UHFFFAOYSA-N IYGPUGQNWXIRQK Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Quinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435154 CCMSLIB00006582013 64186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833547 1.81285 12.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64186 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582013 CCMSLIB00006582013 64131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833547 1.81285 12.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64131 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582013 CCMSLIB00006582013 64145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833547 1.81285 12.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64145 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582013 CCMSLIB00006582013 64140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833547 1.81285 12.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64140 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582013 CCMSLIB00006582013 64151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833547 1.81285 12.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64151 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582013 CCMSLIB00006582013 64149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833547 1.81285 12.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64149 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582013 CCMSLIB00006582013 20834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.833547 1.81285 12.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20834 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582013 CCMSLIB00010124430 63662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.833537 0.0 23.0 0.0 493.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63662 1 CARMINIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 493.098 0.0 1 Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O """InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1""" 3 Positive BERKELEY-LAB 493.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H20O13 DGQLVPJVXFOQEV-UHFFFAOYSA-N DGQLVPJVXFOQEV Benzenoids Anthracenes Anthracenecarboxylic acids and derivatives Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124430 CCMSLIB00006582481 61833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.833481 4.04564 11.0 0.0019836426 490.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61833 1 Asp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.316 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 490.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582481 CCMSLIB00010113456 30200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833456 3.71334 9.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30200 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00005464742 65930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.833452 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65930 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00006122424 81758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833423 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81758 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 82160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833423 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82160 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 82211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833423 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82211 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 82036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833423 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82036 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 81935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833423 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81935 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 81821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833423 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81821 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 81718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833423 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81718 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 81674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833423 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81674 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 82104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833423 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82104 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006582015 56871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.833422 1.98103 13.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56871 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 56210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833422 1.98103 13.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56210 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00011435145 45013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.833385 0.0 7.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45013 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 44932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.833385 0.0 7.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44932 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 45097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.833385 0.0 7.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45097 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00006581938 56562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.833376 0.0 14.0 0.0 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56562 1 glycodeoxycholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 450.321 449.314 1 C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C """InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1""" WVULKSPCQVQLCU-BUXLTGKBSA-N 1 Positive GNPS-SCIEX-LIBRARY 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581938 CCMSLIB00006377914 70797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.833267 3.22245 9.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70797 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377914 CCMSLIB00011432744 41752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.833198 1.79721 6.0 0.0009765625 543.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41752 1 Lys-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 543.377 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 543.377 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432744 CCMSLIB00010010828 80028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.833119 0.0 9.0 0.0 341.255 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80028 1 Arg-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 341.255 340.247 1 O=C(NC(C(O)=O)CCCNC(N)=N)CCCCCCCCC=C InChI=1S/C17H32N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h2,14H,1,3-13H2,(H,21,22)(H,23,24)(H4,18,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 341.255 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H32N4O3 VOVUEIMWRYPCKV-UHFFFAOYSA-N VOVUEIMWRYPCKV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010828 CCMSLIB00010010828 80049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.833119 0.0 9.0 0.0 341.255 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80049 1 Arg-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 341.255 340.247 1 O=C(NC(C(O)=O)CCCNC(N)=N)CCCCCCCCC=C InChI=1S/C17H32N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h2,14H,1,3-13H2,(H,21,22)(H,23,24)(H4,18,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 341.255 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H32N4O3 VOVUEIMWRYPCKV-UHFFFAOYSA-N VOVUEIMWRYPCKV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010828 CCMSLIB00010010828 80215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.833119 0.0 9.0 0.0 341.255 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80215 1 Arg-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 341.255 340.247 1 O=C(NC(C(O)=O)CCCNC(N)=N)CCCCCCCCC=C InChI=1S/C17H32N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h2,14H,1,3-13H2,(H,21,22)(H,23,24)(H4,18,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 341.255 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H32N4O3 VOVUEIMWRYPCKV-UHFFFAOYSA-N VOVUEIMWRYPCKV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010828 CCMSLIB00010010828 18153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.833119 0.0 9.0 0.0 341.255 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18153 1 Arg-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 341.255 340.247 1 O=C(NC(C(O)=O)CCCNC(N)=N)CCCCCCCCC=C InChI=1S/C17H32N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h2,14H,1,3-13H2,(H,21,22)(H,23,24)(H4,18,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 341.255 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H32N4O3 VOVUEIMWRYPCKV-UHFFFAOYSA-N VOVUEIMWRYPCKV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010828 CCMSLIB00010010828 18741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.833119 0.0 9.0 0.0 341.255 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18741 1 Arg-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 341.255 340.247 1 O=C(NC(C(O)=O)CCCNC(N)=N)CCCCCCCCC=C InChI=1S/C17H32N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h2,14H,1,3-13H2,(H,21,22)(H,23,24)(H4,18,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 341.255 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H32N4O3 VOVUEIMWRYPCKV-UHFFFAOYSA-N VOVUEIMWRYPCKV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010828 CCMSLIB00010010828 18445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.833119 0.0 9.0 0.0 341.255 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18445 1 Arg-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 341.255 340.247 1 O=C(NC(C(O)=O)CCCNC(N)=N)CCCCCCCCC=C InChI=1S/C17H32N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h2,14H,1,3-13H2,(H,21,22)(H,23,24)(H4,18,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 341.255 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H32N4O3 VOVUEIMWRYPCKV-UHFFFAOYSA-N VOVUEIMWRYPCKV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010828 CCMSLIB00010010828 18408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.833119 0.0 9.0 0.0 341.255 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18408 1 Arg-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 341.255 340.247 1 O=C(NC(C(O)=O)CCCNC(N)=N)CCCCCCCCC=C InChI=1S/C17H32N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h2,14H,1,3-13H2,(H,21,22)(H,23,24)(H4,18,19,20) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 341.255 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H32N4O3 VOVUEIMWRYPCKV-UHFFFAOYSA-N VOVUEIMWRYPCKV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010828 CCMSLIB00010119193 16321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833116 2.06243 6.0 0.0010070801 488.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16321 1 N-Choloylglycine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 488.298 0.0 1 CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)""" 3 Positive BERKELEY-LAB 488.298 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-UHFFFAOYSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119193 CCMSLIB00005464592 78639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833104 4.49283 14.0 0.0020141602 448.307 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78639 1 GLYCOCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 448.305 465.309 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 1 Positive GNPS-MSMLS 448.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464592 CCMSLIB00016343993 12238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.833091 0.0 8.0 0.0 228.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12238 1 Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 228.196 227.189 1 2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 CCCCCC(C)NC1(C(=O)O)CCCC1 InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) 1 Positive GNPS-ALKYLAMINES-LIBRARY 228.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO2 XUBVKXDFQPXWCH-UHFFFAOYSA-N XUBVKXDFQPXWCH mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343993 CCMSLIB00000567955 5105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.833074 0.0 7.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5105 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 Positive MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567955 CCMSLIB00006122424 75853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.833067 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75853 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 75905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.833067 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75905 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 75955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.833067 4.04439 8.0 0.0009918213 245.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75955 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00016341888 22154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.833025 3.65292 10.0 0.0020141602 551.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22154 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00011432557 26039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83301 0.0 12.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26039 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00013576350 68562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.83299 0.0 11.0 0.0 989.418 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68562 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00016340361 53797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.832987 3.07659 7.0 0.0010070801 327.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53797 1 Candidate Putrescine-C16:0 (delta mass:238.2291) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 327.336 327.336 0 CCCCCCCCCCCCCCCC(=O)NCCCCN InChI=1S/C20H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-19-16-15-18-21/h2-19,21H2,1H3,(H,22,23) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 327.336 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C20H42N2O VWGZHNDNCJLJRW-UHFFFAOYSA-N VWGZHNDNCJLJRW Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340361 CCMSLIB00006114412 82009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.832981 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82009 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006584507 25968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832958 2.02907 15.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25968 1 Ser-gMCA ESI qToF Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23-,24+,26-,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-IWEZKOSASA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584507 CCMSLIB00006582143 3396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832918 3.65955 14.0 0.0020141602 550.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3396 1 Citrulline-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 550.385 549.378 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O6/c1-17(6-9-26(36)33-24(27(37)38)5-4-14-32-28(31)39)20-7-8-21-19-16-25(35)23-15-18(34)10-12-30(23,3)22(19)11-13-29(20,21)2/h17-25,34-35H,4-16H2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,29-,30-/m1/s1 2 Positive BILELIB19 550.385 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O6 XVGGCTBKQGRTJH-YMHWRCFMSA-N XVGGCTBKQGRTJH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582143 CCMSLIB00005464808 28171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.832887 2.52178 12.0 0.0009765625 387.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28171 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00005766958 9134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832882 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_9134 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006122424 24512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.832872 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24512 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 24275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.832872 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24275 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 24126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.832872 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24126 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 24600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.832872 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24600 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 24176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.832872 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24176 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 24442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.832872 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24442 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 24361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.832872 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24361 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 24556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.832872 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24556 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 24209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.832872 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24209 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00016341908 55111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832802 3.60716 12.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55111 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 55093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832802 3.60716 12.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55093 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 55162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832802 3.60716 12.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55162 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00013576126 64310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.832796 2.09288 6.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64310 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00013583465 41716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832637 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41716 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00005464785 53549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.832553 0.0 14.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53549 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 407.279 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464785 CCMSLIB00006582359 41733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.8325 4.51276 11.0 0.0020141602 446.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41733 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582359 CCMSLIB00006582401 2906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.832451 2.03719 15.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2906 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00006582481 68474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832381 4.04564 12.0 0.0019836426 490.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68474 1 Asp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.316 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 490.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582481 CCMSLIB00011432512 18065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832328 2.05379 10.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18065 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 490.352 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432512 CCMSLIB00005464742 36127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832282 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36127 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00005464742 36323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832282 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36323 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00003136765 9742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83227 0.0 12.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_9742 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00003136765 9740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.83227 0.0 12.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_9740 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00006582278 79818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.832191 5.55533 13.0 0.0029907227 538.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79818 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582278 CCMSLIB00005464768 24990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832165 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24990 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464768 CCMSLIB00005464768 25129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832165 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25129 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464768 CCMSLIB00016341780 69440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832143 4.14122 7.0 0.0020141602 486.371 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69440 1 Histamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 486.369 485.362 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1260 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47N3O3/c1-18(4-7-26(34)35)22-5-6-23-27-24(9-12-29(22,23)3)28(2)11-8-20(14-19(28)15-25(27)33)31-13-10-21-16-30-17-32-21/h16-20,22-25,27,31,33H,4-15H2,1-3H3,(H,30,32)(H,34,35)/t18-,19+,20?,22-,23+,24+,25-,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 486.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O3 ZDFFIACKKXHGQA-AOEXPMLKSA-N ZDFFIACKKXHGQA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341780 CCMSLIB00003135453 33040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.832141 0.0 11.0 0.0 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33040 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 282.279 281.272 1 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135453 CCMSLIB00003135453 32958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.832141 0.0 11.0 0.0 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32958 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 282.279 281.272 1 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135453 CCMSLIB00011434811 75801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832118 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75801 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 75012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832118 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75012 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 75082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832118 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75082 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 75543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.832118 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75543 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 75590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.832118 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75590 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00011434811 75984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.832118 3.8124 6.0 0.0010070801 264.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75984 1 Phe-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 264.159 263.152 1 CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 264.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO3 ZVFSJAMJPGFMOA-UHFFFAOYSA-N ZVFSJAMJPGFMOA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434811 CCMSLIB00006114412 85939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.832092 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85939 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582480 3364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.832067 3.96233 11.0 0.0020141602 508.329 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3364 1 Asp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582480 CCMSLIB00016346729 57408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.832001 0.0 6.0 0.0 250.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57408 1 Leucine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 250.18 249.173 1 3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:320 CC(C)CC(NCCCc1ccccc1)C(=O)O InChI=1S/C15H23NO2/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12,14,16H,6,9-11H2,1-2H3,(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 250.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23NO2 UMHUATOAMCELNN-UHFFFAOYSA-N UMHUATOAMCELNN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346729 CCMSLIB00011435143 86216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.831945 4.14022 8.0 0.0010070801 243.244 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86216 1 putrescine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 243.243 242.236 1 CCCCCCCCCC(NCCCCN)=O InChI=1S/C14H30N2O/c1-2-3-4-5-6-7-8-11-14(17)16-13-10-9-12-15/h2-13,15H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 243.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H30N2O QYNFONKFEPXSAN-UHFFFAOYSA-N QYNFONKFEPXSAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435143 CCMSLIB00011435143 48381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.831945 4.14022 8.0 0.0010070801 243.244 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48381 1 putrescine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 243.243 242.236 1 CCCCCCCCCC(NCCCCN)=O InChI=1S/C14H30N2O/c1-2-3-4-5-6-7-8-11-14(17)16-13-10-9-12-15/h2-13,15H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 243.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H30N2O QYNFONKFEPXSAN-UHFFFAOYSA-N QYNFONKFEPXSAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435143 CCMSLIB00011435143 48097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.831945 4.14022 8.0 0.0010070801 243.244 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48097 1 putrescine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 243.243 242.236 1 CCCCCCCCCC(NCCCCN)=O InChI=1S/C14H30N2O/c1-2-3-4-5-6-7-8-11-14(17)16-13-10-9-12-15/h2-13,15H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 243.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H30N2O QYNFONKFEPXSAN-UHFFFAOYSA-N QYNFONKFEPXSAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435143 CCMSLIB00011435143 86250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.831945 4.14022 8.0 0.0010070801 243.244 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86250 1 putrescine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 243.243 242.236 1 CCCCCCCCCC(NCCCCN)=O InChI=1S/C14H30N2O/c1-2-3-4-5-6-7-8-11-14(17)16-13-10-9-12-15/h2-13,15H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 243.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H30N2O QYNFONKFEPXSAN-UHFFFAOYSA-N QYNFONKFEPXSAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435143 CCMSLIB00006582172 55959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831906 2.09663 11.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55959 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00006582172 56012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831906 2.09663 11.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56012 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00006582172 56693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.831906 2.09663 11.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56693 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00006582172 56141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831906 2.09663 11.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56141 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00006582172 56724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.831906 2.09663 11.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56724 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00006582172 56824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.831906 2.09663 11.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56824 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582172 CCMSLIB00016341908 63007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.831861 3.60716 12.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63007 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 62979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.831861 3.60716 12.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62979 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 62948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.831861 3.60716 12.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62948 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00006582469 66629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831853 2.12304 15.0 0.0010070801 474.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66629 1 Val-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 474.357 491.361 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)9-6-17(3)20-7-8-21-19-15-24(32)23-14-18(31)10-12-29(23,5)22(19)11-13-28(20,21)4/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,26?,28-,29-/m1/s1 2 Positive BILELIB19 474.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 STPSGKIPCULXDW-RZUWVZROSA-N STPSGKIPCULXDW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582469 CCMSLIB00005736064 54702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831831 0.0 10.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54702 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00010122665 42848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831766 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42848 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010109926 27175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831741 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27175 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00012762323 4020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.831668 5.45624 6.0 0.0020141602 369.146 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4020 1 AKOS028885203 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 369.148 368.141 1 COc1cc(OC)cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1 InChI=1S/C17H24N2O5S/c1-23-15-9-13(10-16(11-15)24-2)17(20)19-6-4-18(5-7-19)14-3-8-25(21,22)12-14/h9-11,14H,3-8,12H2,1-2H3 XKWXWPRZHJNFCZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 369.148 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24N2O5S XKWXWPRZHJNFCZ-UHFFFAOYSA-N XKWXWPRZHJNFCZ Lysine alkaloids Indolizidine alkaloids|Quinolizidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012762323 CCMSLIB00012762323 3758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.831668 5.45624 6.0 0.0020141602 369.146 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3758 1 AKOS028885203 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 369.148 368.141 1 COc1cc(OC)cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1 InChI=1S/C17H24N2O5S/c1-23-15-9-13(10-16(11-15)24-2)17(20)19-6-4-18(5-7-19)14-3-8-25(21,22)12-14/h9-11,14H,3-8,12H2,1-2H3 XKWXWPRZHJNFCZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 369.148 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24N2O5S XKWXWPRZHJNFCZ-UHFFFAOYSA-N XKWXWPRZHJNFCZ Lysine alkaloids Indolizidine alkaloids|Quinolizidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012762323 CCMSLIB00012762323 4115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.831668 5.45624 6.0 0.0020141602 369.146 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4115 1 AKOS028885203 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 369.148 368.141 1 COc1cc(OC)cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1 InChI=1S/C17H24N2O5S/c1-23-15-9-13(10-16(11-15)24-2)17(20)19-6-4-18(5-7-19)14-3-8-25(21,22)12-14/h9-11,14H,3-8,12H2,1-2H3 XKWXWPRZHJNFCZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 369.148 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24N2O5S XKWXWPRZHJNFCZ-UHFFFAOYSA-N XKWXWPRZHJNFCZ Lysine alkaloids Indolizidine alkaloids|Quinolizidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012762323 CCMSLIB00012762323 3516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.831668 5.45624 6.0 0.0020141602 369.146 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3516 1 AKOS028885203 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 369.148 368.141 1 COc1cc(OC)cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1 InChI=1S/C17H24N2O5S/c1-23-15-9-13(10-16(11-15)24-2)17(20)19-6-4-18(5-7-19)14-3-8-25(21,22)12-14/h9-11,14H,3-8,12H2,1-2H3 XKWXWPRZHJNFCZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 369.148 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24N2O5S XKWXWPRZHJNFCZ-UHFFFAOYSA-N XKWXWPRZHJNFCZ Lysine alkaloids Indolizidine alkaloids|Quinolizidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012762323 CCMSLIB00012762323 3917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.831668 5.45624 6.0 0.0020141602 369.146 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3917 1 AKOS028885203 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 369.148 368.141 1 COc1cc(OC)cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1 InChI=1S/C17H24N2O5S/c1-23-15-9-13(10-16(11-15)24-2)17(20)19-6-4-18(5-7-19)14-3-8-25(21,22)12-14/h9-11,14H,3-8,12H2,1-2H3 XKWXWPRZHJNFCZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 369.148 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24N2O5S XKWXWPRZHJNFCZ-UHFFFAOYSA-N XKWXWPRZHJNFCZ Lysine alkaloids Indolizidine alkaloids|Quinolizidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012762323 CCMSLIB00012762323 3989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.831668 5.45624 6.0 0.0020141602 369.146 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3989 1 AKOS028885203 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 369.148 368.141 1 COc1cc(OC)cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1 InChI=1S/C17H24N2O5S/c1-23-15-9-13(10-16(11-15)24-2)17(20)19-6-4-18(5-7-19)14-3-8-25(21,22)12-14/h9-11,14H,3-8,12H2,1-2H3 XKWXWPRZHJNFCZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 369.148 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24N2O5S XKWXWPRZHJNFCZ-UHFFFAOYSA-N XKWXWPRZHJNFCZ Lysine alkaloids Indolizidine alkaloids|Quinolizidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012762323 CCMSLIB00010124430 48450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831651 2.04235 21.0 0.0010070801 493.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48450 1 CARMINIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 493.098 0.0 1 Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O """InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1""" 3 Positive BERKELEY-LAB 493.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H20O13 DGQLVPJVXFOQEV-UHFFFAOYSA-N DGQLVPJVXFOQEV Benzenoids Anthracenes Anthracenecarboxylic acids and derivatives Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124430 CCMSLIB00010112291 6367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.831648 2.80294 10.0 0.0010070801 359.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6367 1 LITHOCHOLIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 359.294 0.0 1 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C """InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 359.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O3 SMEROWZSTRWXGI-UHFFFAOYSA-N SMEROWZSTRWXGI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112291 CCMSLIB00013576660 18833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.831642 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18833 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576660 CCMSLIB00005464535 65248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.831621 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65248 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00011432510 54181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831589 1.691 9.0 0.0009765625 577.506 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54181 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00003137520 65637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.831521 0.0 11.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65637 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from Rob Knight Data deposited by amelnik M+H-2H2O 373.273 408.288 1 81254 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137520 CCMSLIB00005463909 83735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831489 0.0 13.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83735 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005463909 83722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831489 0.0 13.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83722 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005465712 88149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831488 0.0 13.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88149 1 """(R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)/C=C/C(O)=O """InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-20,22,25-26H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 BXUVIKFICAYYEQ-APOROQGKSA-N BXUVIKFICAYYEQ Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465712 CCMSLIB00010109926 54935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.831481 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54935 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006582245 85406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831461 2.1123 11.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85406 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00011436162 68624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831459 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68624 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 68566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831459 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68566 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 68253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831459 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68253 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00006582264 79767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831401 1.93621 14.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79767 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00006582264 79782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831401 1.93621 14.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79782 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00006582681 17374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831392 3.49187 7.0 0.001953125 559.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17374 1 Gln-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 559.335 536.346 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 559.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-MWHBGDEASA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582681 CCMSLIB00010111331 85595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831364 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85595 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00006114412 70024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.831355 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70024 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005464443 74178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.831319 0.0 11.0 0.0 308.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74178 1 GLUTATHIONE REDUCED ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 308.091 307.084 1 70-18-8 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O """InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1""" 1 Positive GNPS-MSMLS 308.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N3O6S RWSXRVCMGQZWBV-WDSKDSINSA-N RWSXRVCMGQZWBV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464443 CCMSLIB00005464443 69551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.831319 0.0 11.0 0.0 308.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69551 1 GLUTATHIONE REDUCED ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 308.091 307.084 1 70-18-8 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O """InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1""" 1 Positive GNPS-MSMLS 308.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17N3O6S RWSXRVCMGQZWBV-WDSKDSINSA-N RWSXRVCMGQZWBV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464443 CCMSLIB00013940615 79698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831316 3.82575 8.0 0.0010070801 263.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79698 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00010114531 69987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831302 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69987 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00010122665 7115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.831299 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7115 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00013015818 24987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.831284 0.0 10.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24987 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00011432509 35279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.831276 3.3937 11.0 0.0020141602 593.502 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35279 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00005464717 48415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831273 0.0 14.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48415 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464717 CCMSLIB00010122665 80757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831247 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80757 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00011432462 18084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.831244 0.0 15.0 0.0 493.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18084 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00000213972 37315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831242 0.0 8.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37315 1 Massbank:FIO00275 Quercetin ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 303.05 0.0 1 117-39-5 Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1 1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 3 Positive MASSBANK 303.05 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000213972 CCMSLIB00013640956 32824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831207 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32824 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 32823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831207 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32823 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00010120210 39305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831193 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39305 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010120210 38420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.831193 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38420 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010120210 39274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831193 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39274 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010120210 39430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831193 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39430 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010120210 39351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831193 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39351 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010120210 38429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.831193 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38429 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010120210 39368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831193 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39368 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010120210 38413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.831193 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38413 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010124781 38052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831187 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38052 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124781 CCMSLIB00006582278 67894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.831151 3.74134 15.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67894 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582278 CCMSLIB00005733063 8252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831132 3.87076 6.0 0.0010070801 260.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8252 1 Massbank:EQ300902 Primaquine|(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine ESI Hybrid FT Isolated Massbank Massbank M+H 260.176 0.0 1 90-34-6 O(c1cc(NC(C)CCCN)c2ncccc2c1)C 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 3 Positive MASSBANK 260.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733063 CCMSLIB00004692639 15061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15061 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14908 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14939 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 13935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13935 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14194 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 13849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13849 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14113 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14139 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 15643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15643 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 15186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15186 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14830 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 15216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15216 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14064 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 15140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15140 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14453 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14750 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 15046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15046 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 15628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15628 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14739 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14249 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 15251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15251 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 15576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15576 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14359 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14223 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 15555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15555 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 15364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15364 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14719 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00004692639 14441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.831124 11.91375 11.0 0.007019043 589.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14441 1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001576 [M+H]+ 589.155 0.0 1 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 3 positive MONA 589.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692639 CCMSLIB00010110864 74402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.831107 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74402 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00011432544 62768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830999 1.8659 16.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62768 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00011432544 62690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830999 1.8659 16.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62690 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00005464808 66819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.830992 0.0 12.0 0.0 387.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66819 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00006581897 78961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830976 2.16859 13.0 0.0009765625 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78961 1 glycochenodeoxycholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 450.321 449.314 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1""" GHCZAUBVMUEKKP-GYPHWSFCSA-N 1 Positive GNPS-SCIEX-LIBRARY 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581897 CCMSLIB00006582135 17025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.830963 2.25638 12.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17025 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00011432747 85351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830962 1.86246 14.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85351 1 Met-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432747 CCMSLIB00003135413 18230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830942 3.23514 12.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18230 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00013576350 12347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.830905 0.0 11.0 0.0 989.418 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12347 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00013640956 34667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830882 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34667 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 34672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830882 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34672 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006115575 46762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.830882 2.16859 11.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46762 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115575 CCMSLIB00000086025 45892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.830826 16.7784 8.0 0.007019043 418.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45892 1 MLS002153451-01!N-Oleoyldopamine105955-11-1 LC-ESI qTof NIH Pharmacologically Active Library Dorrestein VP/LMS M+H 418.338 417.324 1 CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9- 1 Positive GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE 418.338 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO3 QQBPLXNESPTPNU-KTKRTIGZSA-N QQBPLXNESPTPNU Benzenoids Phenols Benzenediols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000086025 CCMSLIB00016212183 67347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.83082 0.0 10.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67347 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 67318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.83082 0.0 10.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67318 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 67499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.83082 0.0 10.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67499 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 67448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.83082 0.0 10.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67448 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 67312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.83082 0.0 10.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67312 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 67394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.83082 0.0 10.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67394 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 67528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.83082 0.0 10.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67528 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 67366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.83082 0.0 10.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67366 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00005464535 61319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.830755 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61319 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00012281750 32208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830671 0.0 10.0 0.0 1034.55 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32208 1 Tomatine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 1034.55 1033.55 1 C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 REJLGAUYTKNVJM-SGXCCWNXSA-N 1 Positive MSNLIB-POSITIVE 1034.55 UPDATE-SINGLE-ANNOTATED-GOLD Gold C50H83NO21 REJLGAUYTKNVJM-SGXCCWNXSA-N REJLGAUYTKNVJM Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012281750 CCMSLIB00011432511 51 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.830647 3.90202 8.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 508.363 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432511 CCMSLIB00005464592 386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.830564 2.24642 17.0 0.0010070801 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_386 1 GLYCOCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 448.305 465.309 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 1 Positive GNPS-MSMLS 448.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464592 CCMSLIB00013640956 76292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830562 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76292 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 76285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830562 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76285 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00012079088 67928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830553 1.96378 17.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67928 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00013576229 41130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830507 3.29544 8.0 0.0020141602 611.198 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41130 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00011432614 85391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830471 1.92017 8.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85391 1 Phe-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432614 CCMSLIB00006114412 24424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830428 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24424 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010113456 60669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830375 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60669 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010124430 23338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.830375 2.04235 19.0 0.0010070801 493.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23338 1 CARMINIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 493.098 0.0 1 Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O """InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1""" 3 Positive BERKELEY-LAB 493.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H20O13 DGQLVPJVXFOQEV-UHFFFAOYSA-N DGQLVPJVXFOQEV Benzenoids Anthracenes Anthracenecarboxylic acids and derivatives Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124430 CCMSLIB00005465704 42045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830322 0.0 18.0 0.0 507.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42045 1 """((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycylglycine""" ESI qTof crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])C2CC[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(NCC(NCC(O)=O)=O)=O """InChI=1S/C28H46N2O6/c1-16(4-9-24(33)29-14-25(34)30-15-26(35)36)20-7-8-21-19-6-5-17-12-18(31)10-11-27(17,2)22(19)13-23(32)28(20,21)3/h16-23,31-32H,4-15H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)/t16-,17-,18-,19?,20-,21+,22+,23+,27+,28-/m1/s1""" 1 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O6 YTHIOIIKGOBXQQ-VPFHLOBLSA-N YTHIOIIKGOBXQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465704 CCMSLIB00011432544 37 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.830288 3.7318 10.0 0.001953125 523.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00011432544 84 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.830288 3.7318 10.0 0.001953125 523.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00006683511 53424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.830264 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53424 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00006683511 68129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.830264 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68129 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00006683511 53456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.830264 0.0 6.0 0.0 205.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53456 1 TRYPTOPHAN ESI qTof isolated MoNA MoNA:MoNA036525 M+H 205.097 0.0 1 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""" 3 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683511 CCMSLIB00016339598 64044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.830225 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64044 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 63968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.830225 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63968 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 20752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830225 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20752 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 20627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830225 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20627 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 63841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.830225 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63841 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00016339598 20710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830225 0.0 6.0 0.0 254.15 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20710 1 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 CCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H19N3O3 ORIZVAWRQXIOEB-UHFFFAOYSA-N ORIZVAWRQXIOEB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339598 CCMSLIB00006680056 3163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830222 2.09421 12.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3163 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680056 CCMSLIB00006680056 3164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830222 2.09421 12.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3164 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680056 CCMSLIB00006582173 41098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830216 0.0 12.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41098 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582173 CCMSLIB00013934818 76786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.830214 3.4821 11.0 0.0010070801 289.217 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76786 1 Dehydroepiandrosterone (DHEA)_CE30 ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 289.216 288.209 1 53-43-0 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 1 Positive WFSR-LIBRARY 289.216 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H28O2 FMGSKLZLMKYGDP-USOAJAOKSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013934818 CCMSLIB00003139724 7199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830193 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7199 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00010113456 13370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.830192 3.71334 9.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13370 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00000853124 31024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31024 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31061 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31017 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31138 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31116 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31095 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31050 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31104 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31090 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 16049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16049 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 16088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16088 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 16031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16031 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 16116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16116 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 15993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15993 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 16099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16099 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 16137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16137 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 31006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31006 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 16171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16171 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 15981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15981 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00000853124 15963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.830165 36.34639 8.0 0.011016846 303.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15963 1 NCGC00380682-01_C13H18O8_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 303.107 302.1 1 COC1=CC(=CC(=C1)OC2OC(CO)C(O)C(O)C2O)O InChI=1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 303.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H18O8 SJBWDSQCMPAGHA-UHFFFAOYSA-N SJBWDSQCMPAGHA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853124 CCMSLIB00006114412 52545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.83006 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52545 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016339721 34298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.82989 7.28688 7.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34298 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339721 CCMSLIB00016339721 34838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.82989 7.28688 7.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34838 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339721 CCMSLIB00016339721 40416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82989 7.28688 7.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40416 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339721 CCMSLIB00016339721 40242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82989 7.28688 7.0 0.0019836426 272.223 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40242 1 Candidate Alanine/Sarcosine-C12:0 (delta mass:182.1665) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.221 272.221 0 CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.221 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H29NO3 UYTOHYBIBPDOKX-ZDUSSCGKSA-N UYTOHYBIBPDOKX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339721 CCMSLIB00006582197 80936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829874 3.96233 12.0 0.0020141602 508.329 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80936 1 Asp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582197 CCMSLIB00010124781 64901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829868 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64901 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124781 CCMSLIB00005464704 9615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829851 0.0 14.0 0.0 361.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_9615 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00006582325 84798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829811 1.87298 7.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84798 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582325 CCMSLIB00006582325 84795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829811 1.87298 7.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84795 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582325 CCMSLIB00006582325 84801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829811 1.87298 7.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84801 1 Lys-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582325 CCMSLIB00013015818 26576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8298 0.0 10.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26576 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00013641464 40476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.829796 2.27146 7.0 0.0010070801 443.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40476 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 34949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829796 2.27146 7.0 0.0010070801 443.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34949 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 34896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829796 2.27146 7.0 0.0010070801 443.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34896 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 40451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.829796 2.27146 7.0 0.0010070801 443.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40451 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00006582266 396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.829778 2.07066 11.0 0.0010070801 486.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_396 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582266 CCMSLIB00006582266 412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.829778 2.07066 11.0 0.0010070801 486.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_412 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582266 CCMSLIB00016341969 19959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.829717 1.80721 8.0 0.0009765625 540.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19959 1 Phenylalanine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 540.369 539.361 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1549 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C33H49NO5/c1-20(9-12-29(36)37)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(18-22(32)19-28(30)35)34-27(31(38)39)17-21-7-5-4-6-8-21/h4-8,20,22-28,30,34-35H,9-19H2,1-3H3,(H,36,37)(H,38,39)/t20-,22+,23?,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 540.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 IMXYVDHBOQZTLT-GKTZRMBBSA-N IMXYVDHBOQZTLT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341969 CCMSLIB00006114523 4278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.829688 2.01293 14.0 0.0010070801 500.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4278 1 Taurodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 500.305 0.0 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 500.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114523 CCMSLIB00005464785 53550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.82968 0.0 14.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53550 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 407.279 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464785 CCMSLIB00006582247 56152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829677 0.0 10.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56152 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582247 CCMSLIB00006582247 55970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829677 0.0 10.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55970 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582247 CCMSLIB00006582247 56023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829677 0.0 10.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56023 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582247 CCMSLIB00003139724 16355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829636 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16355 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00003139945 39333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829523 0.0 11.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39333 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003139945 39371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829523 0.0 11.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39371 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003139945 39356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829523 0.0 11.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39356 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003139945 39250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829523 0.0 11.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39250 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003139945 39310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829523 0.0 11.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39310 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003139945 39433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829523 0.0 11.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39433 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003139945 39279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829523 0.0 11.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39279 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003139945 38434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.829523 0.0 11.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38434 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003139945 38404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.829523 0.0 11.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38404 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003139945 38428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.829523 0.0 11.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38428 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003139945 39361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829523 0.0 11.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39361 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00005465950 9125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829513 4.00153 12.0 0.0020141602 503.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9125 1 Glutamine chenodeoxycholic acid ESI qToF Synthetic Dorrestein Emily Gentry M-H2O+H 503.347 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1""" 1 Positive BILELIB19 503.347 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465950 CCMSLIB00011435682 75054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829464 2.0125 7.0 0.0010070801 500.414 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75054 1 Met-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 500.413 499.406 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O InChI=1S/C29H57NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)30-27(29(32)33)25-26-34-2/h27H,3-26H2,1-2H3,(H,30,31)(H,32,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 500.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H57NO3S NNAYSWXCHSXESJ-UHFFFAOYSA-N NNAYSWXCHSXESJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435682 CCMSLIB00011435682 51840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.829464 2.0125 7.0 0.0010070801 500.414 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51840 1 Met-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 500.413 499.406 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O InChI=1S/C29H57NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)30-27(29(32)33)25-26-34-2/h27H,3-26H2,1-2H3,(H,30,31)(H,32,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 500.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H57NO3S NNAYSWXCHSXESJ-UHFFFAOYSA-N NNAYSWXCHSXESJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435682 CCMSLIB00011435682 51791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.829464 2.0125 7.0 0.0010070801 500.414 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51791 1 Met-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 500.413 499.406 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O InChI=1S/C29H57NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)30-27(29(32)33)25-26-34-2/h27H,3-26H2,1-2H3,(H,30,31)(H,32,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 500.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H57NO3S NNAYSWXCHSXESJ-UHFFFAOYSA-N NNAYSWXCHSXESJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435682 CCMSLIB00011435682 75154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829464 2.0125 7.0 0.0010070801 500.414 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75154 1 Met-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 500.413 499.406 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O InChI=1S/C29H57NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)30-27(29(32)33)25-26-34-2/h27H,3-26H2,1-2H3,(H,30,31)(H,32,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 500.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H57NO3S NNAYSWXCHSXESJ-UHFFFAOYSA-N NNAYSWXCHSXESJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435682 CCMSLIB00016211643 9830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.82946 2.01261 8.0 0.0010070801 500.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9830 1 Hyodeoxycholic-acid_1-(3-aminopropyl)imidazole [CCS=216.03256225585938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 500.385 499.378 1 C[C@H](CCC(=O)NCCCn1ccnc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H49N3O3/c1-20(5-8-28(36)32-13-4-15-33-16-14-31-19-33)23-6-7-24-22-18-27(35)26-17-21(34)9-11-30(26,3)25(22)10-12-29(23,24)2/h14,16,19-27,34-35H,4-13,15,17-18H2,1-3H3,(H,32,36)/t20-,21-,22+,23-,24+,25+,26?,27+,29-,30-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 500.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H49N3O3 GNZZTPXDWIYYFG-RLXCTFRUSA-N GNZZTPXDWIYYFG Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211643 CCMSLIB00016211643 9772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.82946 2.01261 8.0 0.0010070801 500.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9772 1 Hyodeoxycholic-acid_1-(3-aminopropyl)imidazole [CCS=216.03256225585938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 500.385 499.378 1 C[C@H](CCC(=O)NCCCn1ccnc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H49N3O3/c1-20(5-8-28(36)32-13-4-15-33-16-14-31-19-33)23-6-7-24-22-18-27(35)26-17-21(34)9-11-30(26,3)25(22)10-12-29(23,24)2/h14,16,19-27,34-35H,4-13,15,17-18H2,1-3H3,(H,32,36)/t20-,21-,22+,23-,24+,25+,26?,27+,29-,30-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 500.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H49N3O3 GNZZTPXDWIYYFG-RLXCTFRUSA-N GNZZTPXDWIYYFG Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211643 CCMSLIB00006582312 85379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82943 3.59466 6.0 0.001953125 543.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85379 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 543.34 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 543.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582312 CCMSLIB00003139724 937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829426 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_937 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00005465339 67546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829425 0.0 16.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67546 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00006582293 23545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829409 3.63339 10.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23545 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582293 CCMSLIB00013641464 80876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.8294 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80876 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 80950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.8294 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80950 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 18066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.8294 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18066 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 17944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.8294 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17944 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 44135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829396 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44135 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 44223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829396 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44223 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 3245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.829396 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3245 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 3208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.829396 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3208 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00011432456 23578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829385 0.0 22.0 0.0 465.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23578 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00003139724 76788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.829384 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76788 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00016344859 64599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829366 7.62319 6.0 0.0029907227 392.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64599 1 n-methyl taurine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 392.319 391.312 1 Octadecanal_Amine_batch2_P2_B8.mzML:scan:564 CCCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O InChI=1S/C21H45NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25/h3-21H2,1-2H3,(H,23,24,25) 1 Positive GNPS-ALKYLAMINES-LIBRARY 392.319 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H45NO3S HZGFWLKLHMAGIY-UHFFFAOYSA-N HZGFWLKLHMAGIY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016344859 CCMSLIB00016344859 317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.829366 7.62319 6.0 0.0029907227 392.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_317 1 n-methyl taurine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 392.319 391.312 1 Octadecanal_Amine_batch2_P2_B8.mzML:scan:564 CCCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O InChI=1S/C21H45NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25/h3-21H2,1-2H3,(H,23,24,25) 1 Positive GNPS-ALKYLAMINES-LIBRARY 392.319 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H45NO3S HZGFWLKLHMAGIY-UHFFFAOYSA-N HZGFWLKLHMAGIY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016344859 CCMSLIB00006390780 264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829363 3.0969 10.0 0.0010070801 325.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_264 1 quinine anhydre ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 325.19 324.184 1 OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3 1 Positive BMDMS-NP 325.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H24N2O2 LOUPRKONTZGTKE-UHFFFAOYSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006390780 CCMSLIB00005768427 74202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.829362 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74202 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00006582472 60705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829349 2.16886 10.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60705 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582472 CCMSLIB00005723272 55332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829344 4.21086 8.0 0.0020141602 478.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55332 1 Gentamycin_20eV LC-ESI qTof Commercial Ashootosh Tripathi (UM-NPDC) Osama G. Mohamed M+H 478.325 477.316 1 CN[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@H]3OC[C@](O)([C@@H]([C@H]3O)NC)C)N)N)N)C InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 3 Positive UM-NPDC 478.325 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H43N5O7 CEAZRRDELHUEMR-CAMVTXANSA-N CEAZRRDELHUEMR Aminosugars and aminoglycosides|Polyols Amino cyclitols|Aminoglycosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723272 CCMSLIB00013576248 31909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.82934 2.9179 8.0 0.0010070801 345.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31909 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 31910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.82934 2.9179 8.0 0.0010070801 345.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31910 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00011432511 18060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829339 3.90202 11.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18060 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 508.363 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432511 CCMSLIB00013641423 63733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829327 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63733 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00005765229 11557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829233 0.0 7.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11557 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00013576298 9721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.829207 0.0 6.0 0.0 242.1 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9721 1 Pantothenic acid (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 242.1 219.111 1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 242.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576298 CCMSLIB00003139724 21756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.829167 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21756 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00016340262 19411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829165 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19411 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 19445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829165 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19445 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 77644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.829165 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77644 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 77948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.829165 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77948 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 18862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829165 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_18862 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 77928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.829165 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77928 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00011432522 26247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.829142 1.72722 15.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26247 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 25464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.829142 1.72722 15.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25464 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 26250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.829142 1.72722 15.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26250 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 25758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.829142 1.72722 15.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25758 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 25461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.829142 1.72722 15.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25461 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00010110864 9240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.829138 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9240 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00003139724 54930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.829108 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54930 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00011435530 59588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.829099 2.75575 7.0 0.0009765625 354.372 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59588 1 amylamine-C18:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 354.373 353.366 1 CCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C23H47NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h3-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 354.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H47NO BNMNWSJQGWRNAD-UHFFFAOYSA-N BNMNWSJQGWRNAD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435530 CCMSLIB00011435530 61252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.829099 2.75575 7.0 0.0009765625 354.372 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61252 1 amylamine-C18:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 354.373 353.366 1 CCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C23H47NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h3-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 354.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H47NO BNMNWSJQGWRNAD-UHFFFAOYSA-N BNMNWSJQGWRNAD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435530 CCMSLIB00011435530 59725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.829099 2.75575 7.0 0.0009765625 354.372 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59725 1 amylamine-C18:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 354.373 353.366 1 CCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C23H47NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h3-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 354.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H47NO BNMNWSJQGWRNAD-UHFFFAOYSA-N BNMNWSJQGWRNAD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435530 CCMSLIB00005464864 84979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829097 0.0 13.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84979 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464864 CCMSLIB00003139724 33326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829093 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33326 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00013641476 12629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.829087 3.524 7.0 0.0009765625 277.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12629 1 3-hydroxypropionyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 277.118 276.111 1 O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1""" """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 277.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O4 JAEUFNQTYUYTDC-LBPRGKRZSA-N JAEUFNQTYUYTDC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641476 CCMSLIB00013641464 19871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.829079 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19871 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 19889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.829079 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19889 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 32128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829079 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32128 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00005464742 83507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.82907 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83507 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00005464742 83333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.82907 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83333 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00013641464 51820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829069 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51820 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 79780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.829069 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79780 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 79814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.829069 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79814 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00010120210 60683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829044 0.0 14.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60683 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00006582716 67890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.829043 0.0 13.0 0.0 474.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67890 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 474.321 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 474.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582716 CCMSLIB00010122665 29792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.829023 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29792 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006114412 51637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.828977 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51637 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010103136 25385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.82895 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25385 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00013640956 51841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828911 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51841 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 51845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828911 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51845 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00003140107 44646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.828904 10.55822 11.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44646 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00006581909 4136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828902 0.0 14.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4136 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00013576591 74994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.828888 1.55448 10.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74994 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00011432475 3387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828885 3.75278 15.0 0.001953125 520.449 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3387 1 Spermidine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 520.447 519.44 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O3/c1-21(7-10-28(37)34-18-6-17-33-16-5-4-15-32)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(35)19-22(30)20-27(29)36/h21-27,29,33,35-36H,4-20,32H2,1-3H3,(H,34,37)/t21-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 520.447 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O3 BWVYUUZBZCHEKX-QRGURNCMSA-N BWVYUUZBZCHEKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432475 CCMSLIB00013640956 87162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828869 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87162 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 87169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828869 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87169 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013641464 61706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828858 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61706 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 21258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.828858 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21258 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 21209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.828858 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21209 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 61806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828858 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61806 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00006114412 5016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.828848 4.1076 9.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5016 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013640956 30716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828803 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30716 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 30711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828803 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30711 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00010011395 68338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.828757 0.0 11.0 0.0 371.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68338 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00010011395 29345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828757 0.0 11.0 0.0 371.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29345 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00010010817 13645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13645 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13641 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13675 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13699 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13625 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 12597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12597 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13578 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 60888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60888 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13717 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13585 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13633 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13721 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13681 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13685 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13629 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13671 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13637 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00010010817 13695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82874 0.0 7.0 0.0 527.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13695 1 Trp-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 527.421 526.413 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 527.421 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H54N2O3 WRICHPYVFWPKNP-UHFFFAOYSA-N WRICHPYVFWPKNP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010817 CCMSLIB00013641464 32071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828691 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32071 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 76014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828691 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76014 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 32167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828691 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32167 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 75968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828691 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75968 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00006582733 84346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828683 1.86252 13.0 0.0009765625 524.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84346 1 Asp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25-,27-,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-NXCFNSSMSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582733 CCMSLIB00011432471 37142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828681 2.17329 17.0 0.0010070801 463.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37142 1 Putrescine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 463.389 462.382 1 NCCCCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O InChI=1S/C28H50N2O3/c1-18(6-9-25(33)30-15-5-4-14-29)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(31)16-19(27)17-24(26)32/h18-24,26,31-32H,4-17,29H2,1-3H3,(H,30,33)/t18-,19+,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1 1 Positive BILELIB19 463.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H50N2O3 LHLFDMOBWVGAJE-XFHNMMOESA-N LHLFDMOBWVGAJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432471 CCMSLIB00003139724 73326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.828655 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73326 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00006582270 35239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828632 3.74804 13.0 0.0020141602 537.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35239 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582270 CCMSLIB00013640956 27785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828602 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27785 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 27790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828602 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27790 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013641464 24575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.82858 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24575 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 55496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.82858 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55496 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 55463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.82858 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55463 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 24504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.82858 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24504 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00003139724 37274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.82858 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37274 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00006581990 410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828566 3.93293 13.0 0.0019836426 504.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_410 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581990 CCMSLIB00006581990 394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828566 3.93293 13.0 0.0019836426 504.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_394 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581990 CCMSLIB00003138970 79168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828552 0.0 9.0 0.0 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79168 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00011432456 33206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828519 2.16405 15.0 0.0010070801 465.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33206 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00006582230 2600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828515 0.0 12.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2600 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582230 CCMSLIB00003139724 33547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.828508 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33547 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00005464675 84296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828506 0.0 10.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84296 1 """(4R)-4-((1R,3S,5S,7R,9S,10S,13R,14S,17R)-1,3,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)[C@H](O)C[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,22+,23-,24+/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 GYUVAHWOVINGNE-RWXZXXAWSA-N GYUVAHWOVINGNE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464675 CCMSLIB00013641464 71 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.828481 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 30 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.828481 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 81827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828481 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81827 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00010011402 69545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828457 0.0 11.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69545 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 69498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828457 0.0 11.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69498 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 86261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.828457 0.0 11.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86261 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 86287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.828457 0.0 11.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86287 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 86142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.828457 0.0 11.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86142 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 69318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828457 0.0 11.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69318 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00006582397 2872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828444 2.09663 15.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2872 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582397 CCMSLIB00005465123 41389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828441 0.0 15.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41389 1 """((4R)-4-((3R,5S,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 430.295 465.309 1 C[C@H](CCC(NCC(O)=O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1""" 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465123 CCMSLIB00013641459 31883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828418 4.32758 8.0 0.0019836426 458.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31883 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 458.372 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 458.372 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641459 CCMSLIB00013641459 19777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.828418 4.32758 8.0 0.0019836426 458.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19777 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 458.372 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 458.372 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641459 CCMSLIB00013641459 19746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.828418 4.32758 8.0 0.0019836426 458.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19746 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 458.372 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 458.372 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641459 CCMSLIB00006581995 84198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828387 1.81723 11.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84198 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 84195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828387 1.81723 11.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84195 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 84192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828387 1.81723 11.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84192 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 84201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828387 1.81723 11.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84201 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 84778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828387 1.81723 11.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84778 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 84781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828387 1.81723 11.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84781 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 84784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828387 1.81723 11.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84784 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00006581995 84189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828387 1.81723 11.0 0.0009765625 537.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84189 1 Lys-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581995 CCMSLIB00013641464 2054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828386 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2054 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 58426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.828386 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58426 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 58400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.828386 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58400 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00006114412 73132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82838 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73132 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005463721 41539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828327 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41539 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00006582006 29349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828299 38.3063 15.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29349 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582006 CCMSLIB00003136691 85133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828269 3.82575 7.0 0.0010070801 263.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85133 1 Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 263.237 0.0 1 544718 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136691 CCMSLIB00013640956 19258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828257 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19258 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 19265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828257 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19265 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006452087 9239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828212 102.07508 6.0 0.018997192 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9239 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00011432653 85358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828208 2.06211 10.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85358 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432653 CCMSLIB00011432653 85348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.828208 2.06211 10.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85348 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432653 CCMSLIB00012765664 23269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.828187 40.48242 6.0 0.011016846 272.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23269 1 3-[1-(4-methylbenzoyl)pyrrolidin-3-yl]-1H-pyrazol-5-ol ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 272.139 271.132 1 Cc1ccc(C(=O)N2CCC(c3n[nH]c(O)c3)C2)cc1 InChI=1S/C15H17N3O2/c1-10-2-4-11(5-3-10)15(20)18-7-6-12(9-18)13-8-14(19)17-16-13/h2-5,8,12H,6-7,9H2,1H3,(H2,16,17,19) BNTCEALNHROCCG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 272.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H17N3O2 BNTCEALNHROCCG-UHFFFAOYSA-N BNTCEALNHROCCG Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012765664 CCMSLIB00013641464 64546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828185 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64546 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 21020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.828185 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21020 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 21059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.828185 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21059 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 64488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828185 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64488 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00012176430 82180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828139 0.0 6.0 0.0 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82180 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00005464855 64840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828137 2.03333 12.0 0.0009765625 480.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64840 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 480.278 515.292 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(NCCS(=O)(O)=O)=O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,22-,24+,25+,26-/m1/s1""" 1 Positive BILELIB19 480.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-GLHJPAOKSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464855 CCMSLIB00005766958 1331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828111 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1331 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013641464 6310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828074 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6310 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 46295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.828074 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46295 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 46335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.828074 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46335 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013640956 27789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828067 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27789 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 27784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.828067 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27784 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00003139724 85485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.82806 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85485 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00003139724 71025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.828045 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71025 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00013640956 87163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828018 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87163 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 87170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828018 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87170 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00005766805 28798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.828016 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28798 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00003139724 57132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827996 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57132 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00013641464 38223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827984 2.27146 7.0 0.0010070801 443.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38223 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 38171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827984 2.27146 7.0 0.0010070801 443.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38171 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 46654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827984 2.27146 7.0 0.0010070801 443.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46654 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 46754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827984 2.27146 7.0 0.0010070801 443.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46754 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 69359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827963 0.0 8.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69359 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 86265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.827963 0.0 8.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86265 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 69509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827963 0.0 8.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69509 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 86173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.827963 0.0 8.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86173 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00006122424 43795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827876 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43795 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 44079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827876 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44079 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 43911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827876 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43911 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 43833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827876 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43833 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 44149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827876 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44149 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 44247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827876 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44247 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 43750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827876 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43750 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 43998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827876 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43998 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 44196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827876 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44196 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00013641464 28779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827862 2.27146 7.0 0.0010070801 443.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28779 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00010122665 67655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827855 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67655 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005464822 78498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.82777 0.0 16.0 0.0 585.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78498 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 585.327 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 585.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464822 CCMSLIB00005464822 78507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.82777 0.0 16.0 0.0 585.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78507 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 585.327 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 585.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464822 CCMSLIB00005464822 78489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.82777 0.0 16.0 0.0 585.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78489 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 585.327 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 585.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464822 CCMSLIB00006582286 32400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827767 0.0 14.0 0.0 510.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32400 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00006582033 79179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827762 1.98643 13.0 0.0010375977 522.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79179 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00013576230 3418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.827753 1.63871 7.0 0.0010375977 633.179 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3418 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576230 CCMSLIB00012765664 35842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.827735 40.48242 6.0 0.011016846 272.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35842 1 3-[1-(4-methylbenzoyl)pyrrolidin-3-yl]-1H-pyrazol-5-ol ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 272.139 271.132 1 Cc1ccc(C(=O)N2CCC(c3n[nH]c(O)c3)C2)cc1 InChI=1S/C15H17N3O2/c1-10-2-4-11(5-3-10)15(20)18-7-6-12(9-18)13-8-14(19)17-16-13/h2-5,8,12H,6-7,9H2,1H3,(H2,16,17,19) BNTCEALNHROCCG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 272.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H17N3O2 BNTCEALNHROCCG-UHFFFAOYSA-N BNTCEALNHROCCG Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012765664 CCMSLIB00005464535 86446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.827735 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86446 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00012765664 35743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.827735 40.48242 6.0 0.011016846 272.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35743 1 3-[1-(4-methylbenzoyl)pyrrolidin-3-yl]-1H-pyrazol-5-ol ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 272.139 271.132 1 Cc1ccc(C(=O)N2CCC(c3n[nH]c(O)c3)C2)cc1 InChI=1S/C15H17N3O2/c1-10-2-4-11(5-3-10)15(20)18-7-6-12(9-18)13-8-14(19)17-16-13/h2-5,8,12H,6-7,9H2,1H3,(H2,16,17,19) BNTCEALNHROCCG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 272.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H17N3O2 BNTCEALNHROCCG-UHFFFAOYSA-N BNTCEALNHROCCG Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012765664 CCMSLIB00003139724 31355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827718 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31355 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00010124781 49180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827695 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49180 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124781 CCMSLIB00013640956 47433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827641 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_47433 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 47434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827641 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_47434 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00003136870 14123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827633 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14123 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 14119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827633 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14119 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135514 36735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.827628 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36735 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00013641464 39243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827572 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39243 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 8065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.827572 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8065 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 8101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.827572 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8101 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 39175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827572 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39175 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013576126 1537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.827563 0.0 8.0 0.0 481.194 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1537 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00013641464 16118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.82754 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16118 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 83688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82754 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83688 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 83659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82754 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83659 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 16178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.82754 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16178 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00005465619 79201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827534 0.0 6.0 0.0 506.291 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79201 1 """2-((4R)-4-((5S,9S,10S,12R,13R,14S,17R)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 506.291 483.302 1 [H][C@@]12CC[C@]3([H])CCCC[C@]3(C)[C@H]1C[C@@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO5S/c1-17(7-12-24(29)27-14-15-33(30,31)32)20-10-11-21-19-9-8-18-6-4-5-13-25(18,2)22(19)16-23(28)26(20,21)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18+,19+,20-,21+,22+,23-,25+,26-/m1/s1""" 1 Positive BILELIB19 506.291 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S JTTGPCRBDUOCGG-NMRNMTQVSA-N JTTGPCRBDUOCGG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465619 CCMSLIB00013641464 53044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827498 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53044 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 53087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827498 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53087 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 59739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827498 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59739 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 48214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827488 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48214 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 48429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827488 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48429 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 86309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827488 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86309 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 86355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827488 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86355 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00006582286 13537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.827487 27.44736 17.0 0.014007568 510.357 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13537 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00013641464 67566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827447 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67566 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 67521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827447 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67521 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 4693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827447 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4693 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 4791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827447 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4791 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 37170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827444 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37170 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 37237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827444 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37237 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 53186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.827444 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53186 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 53148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.827444 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53148 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00010123244 34854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827443 1.98918 15.0 0.0010070801 506.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34854 1 Candidate sulfated cholic acid LC-ESI qTof Lysate Dorrestein Dorrestein M+H 506.28 0.0 1 3 Positive GNPS-LIBRARY 506.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123244 CCMSLIB00013641464 30818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.827439 0.0 8.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30818 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 30882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.827439 0.0 8.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30882 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 46847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827439 0.0 8.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46847 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 46976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827439 0.0 8.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46976 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00010122665 5600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827415 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5600 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005464535 69571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.827405 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69571 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00003139724 159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827397 0.0 7.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_159 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00016345374 32492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827385 0.0 6.0 0.0 219.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32492 1 Lysine_pyruvate (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 219.134 218.127 1 pyruvate_Amine_batch1_P1_E6.mzML:scan:1500 CC(NCCCCC(N)C(=O)O)C(=O)O InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15) InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 219.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N2O4 XCYPSOHOIAZISD-UHFFFAOYSA-N XCYPSOHOIAZISD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016345374 CCMSLIB00016345374 32494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827385 0.0 6.0 0.0 219.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32494 1 Lysine_pyruvate (known isomers: 1; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 219.134 218.127 1 pyruvate_Amine_batch1_P1_E6.mzML:scan:1500 CC(NCCCCC(N)C(=O)O)C(=O)O InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15) InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 219.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N2O4 XCYPSOHOIAZISD-UHFFFAOYSA-N XCYPSOHOIAZISD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016345374 CCMSLIB00003139724 24478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827357 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24478 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00003139832 55028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827347 2.68348 13.0 0.0010070801 375.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55028 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00010108872 79405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827315 0.0 14.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79405 1 cholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108872 CCMSLIB00005464808 42858 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827193 2.52178 13.0 0.0009765625 387.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42858 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00006582401 6729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827191 2.03719 13.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6729 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00006582401 6722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827191 2.03719 13.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6722 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00006582401 6725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827191 2.03719 13.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6725 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00006582354 64231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827186 1.9834 15.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64231 1 Val-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-VBPAPOGFSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582354 CCMSLIB00006582273 43061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827128 1.9865 14.0 0.0010375977 522.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43061 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.324 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582273 CCMSLIB00003139724 50894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.82712 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50894 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00010122665 19954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827112 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19954 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006582244 14511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827025 0.0 10.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14511 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00006582244 63831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827025 0.0 10.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63831 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00006582244 31762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.827025 0.0 10.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31762 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00006581909 24067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.827015 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24067 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00016352073 51565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827011 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51565 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 79546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.827011 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79546 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 51749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.827011 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51749 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 79535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.827011 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79535 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00005435552 8058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827006 2.95086 10.0 0.0010070801 341.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8058 1 lithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 341.284 376.298 1 434-13-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 341.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435552 CCMSLIB00005435552 8041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827006 2.95086 10.0 0.0010070801 341.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8041 1 lithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 341.284 376.298 1 434-13-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 341.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435552 CCMSLIB00005435552 8181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827006 2.95086 10.0 0.0010070801 341.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8181 1 lithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 341.284 376.298 1 434-13-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 341.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435552 CCMSLIB00005435552 8184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827006 2.95086 10.0 0.0010070801 341.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8184 1 lithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 341.284 376.298 1 434-13-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 341.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435552 CCMSLIB00005435552 8109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827006 2.95086 10.0 0.0010070801 341.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8109 1 lithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 341.284 376.298 1 434-13-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 341.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435552 CCMSLIB00005435552 8059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827006 2.95086 10.0 0.0010070801 341.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8059 1 lithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 341.284 376.298 1 434-13-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 341.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435552 CCMSLIB00005435552 8148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.827006 2.95086 10.0 0.0010070801 341.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8148 1 lithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 341.284 376.298 1 434-13-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 341.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435552 CCMSLIB00005463909 30370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.82696 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30370 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005463909 30499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.82696 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30499 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00013641464 6259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826911 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6259 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 69057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826911 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69057 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 69031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826911 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69031 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00003139724 190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.826904 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_190 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00003139724 80861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.826881 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80861 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00006583752 25979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826855 1.86945 13.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25979 1 Ile/Leu-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583752 CCMSLIB00006583752 25995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826855 1.86945 13.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25995 1 Ile/Leu-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583752 CCMSLIB00006581938 67618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826799 0.0 17.0 0.0 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67618 1 glycodeoxycholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 450.321 449.314 1 C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C """InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1""" WVULKSPCQVQLCU-BUXLTGKBSA-N 1 Positive GNPS-SCIEX-LIBRARY 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581938 CCMSLIB00006581938 64271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826799 0.0 17.0 0.0 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64271 1 glycodeoxycholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 450.321 449.314 1 C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C """InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1""" WVULKSPCQVQLCU-BUXLTGKBSA-N 1 Positive GNPS-SCIEX-LIBRARY 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581938 CCMSLIB00011432526 43195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.826789 5.66057 8.0 0.0029907227 528.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43195 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00013641464 76252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826788 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76252 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 76309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.826788 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76309 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 76360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.826788 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76360 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00010114531 57344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.826749 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57344 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00013576754 41737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.826712 0.0 8.0 0.0 1034.55 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41737 1 Tomatine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 1034.55 1033.55 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1 InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 1034.55 UPDATE-SINGLE-ANNOTATED-GOLD Gold C50H83NO21 REJLGAUYTKNVJM-SGXCCWNXSA-N REJLGAUYTKNVJM Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576754 CCMSLIB00013018976 38947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826685 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38947 1 Capsaicin ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 306.206 305.199 1 COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ YKPUWZUDDOIDPM-SOFGYWHQSA-N 1 Positive MSNLIB-POSITIVE 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013018976 CCMSLIB00006114412 70750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826682 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70750 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582013 67874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826681 0.0 13.0 0.0 572.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67874 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582013 CCMSLIB00013641464 78279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.826656 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78279 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 20051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.826656 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20051 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 78330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.826656 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78330 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 20160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.826656 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20160 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00006582177 38527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826648 2.11422 10.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38527 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006582177 38550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826648 2.11422 10.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38550 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006582177 38545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826648 2.11422 10.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38545 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006114412 16373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.826609 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16373 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005463909 12134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.826607 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12134 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00006582056 60722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826601 4.19959 12.0 0.0019836426 472.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60722 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582056 CCMSLIB00013641464 87031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826498 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87031 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 87006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826498 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87006 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 53717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826498 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53717 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 53764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826498 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53764 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00005464808 7887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826452 0.0 12.0 0.0 387.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7887 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00013641464 67144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826418 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67144 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 67185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826418 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67185 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 87942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826418 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87942 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 87964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826418 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87964 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00006582264 67842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82641 1.93621 13.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67842 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00006582264 67857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82641 1.93621 13.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67857 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00005736064 56847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.826401 0.0 10.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56847 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00010118116 36117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826393 0.0 15.0 0.0 468.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36117 1 match to acetylated cholic acid LC-ESI qTof Lysate Dorrestein Dorrestein M+H 468.333 0.0 1 3 Positive GNPS-LIBRARY 468.333 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118116 CCMSLIB00013641423 31751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.826385 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31751 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00006582312 41761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826369 3.59466 8.0 0.001953125 543.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41761 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 543.34 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 543.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582312 CCMSLIB00003139724 80146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826347 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80146 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00013576709 65810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.826344 3.32315 10.0 0.0010070801 303.051 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65810 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.05 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576709 CCMSLIB00003139724 70252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826321 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70252 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00003135413 54706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.826262 3.23514 12.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54706 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00016225481 21939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.826256 0.0 6.0 0.0 316.191 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21939 1 DOPAMANTINE [CCS=180.82391357421875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 316.191 315.183 1 O=C(NCCc1cc(O)c(O)cc1)C12CC3CC(CC(C3)C1)C2 InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 316.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H25NO3 ZWKFENYDXISLGK-UHFFFAOYSA-N ZWKFENYDXISLGK Benzenoids Phenols Benzenediols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016225481 CCMSLIB00013576291 27480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826238 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27480 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582176 49530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.826234 0.0 10.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49530 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582176 CCMSLIB00005463909 80888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826189 0.0 13.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80888 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00006582398 60695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826186 4.29062 12.0 0.0019836426 462.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60695 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582398 CCMSLIB00010122665 16359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826175 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16359 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122665 3239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826165 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3239 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00013641464 13502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826163 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13502 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 1293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.826163 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1293 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 1311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.826163 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1311 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00010124430 37649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.826136 0.0 22.0 0.0 493.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37649 1 CARMINIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 493.098 0.0 1 Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O """InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1""" 3 Positive BERKELEY-LAB 493.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H20O13 DGQLVPJVXFOQEV-UHFFFAOYSA-N DGQLVPJVXFOQEV Benzenoids Anthracenes Anthracenecarboxylic acids and derivatives Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124430 CCMSLIB00013641464 55694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826114 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55694 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 45092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826114 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45092 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 45044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.826114 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45044 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00003137402 56610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.826113 0.0 6.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56610 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003139724 55574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.826105 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55574 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00006582575 19264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826077 2.1123 14.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19264 1 Ala-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23+,24-,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-WQTDFUNPSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582575 CCMSLIB00011432751 37099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.826033 3.72739 9.0 0.0020141602 540.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37099 1 Phe-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432751 CCMSLIB00012441697 2453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.826003 11.85788 6.0 0.0039978027 337.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_2453 1 NCGC00347567-02! ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 337.143 336.136 1 COc1c2C(=O)CC(c3ccccc3)Oc2c2c(c1)OC1C2C1(C)C InChI=1S/C21H20O4/c1-21(2)18-17-15(25-20(18)21)10-14(23-3)16-12(22)9-13(24-19(16)17)11-7-5-4-6-8-11/h4-8,10,13,18,20H,9H2,1-3H3 NGRRXMZEVSBATO-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 337.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O4 NGRRXMZEVSBATO-UHFFFAOYSA-N NGRRXMZEVSBATO Phenylpropanoids and polyketides Flavonoids Pyranoflavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012441697 CCMSLIB00012441697 2285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.826003 11.85788 6.0 0.0039978027 337.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_2285 1 NCGC00347567-02! ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 337.143 336.136 1 COc1c2C(=O)CC(c3ccccc3)Oc2c2c(c1)OC1C2C1(C)C InChI=1S/C21H20O4/c1-21(2)18-17-15(25-20(18)21)10-14(23-3)16-12(22)9-13(24-19(16)17)11-7-5-4-6-8-11/h4-8,10,13,18,20H,9H2,1-3H3 NGRRXMZEVSBATO-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 337.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O4 NGRRXMZEVSBATO-UHFFFAOYSA-N NGRRXMZEVSBATO Phenylpropanoids and polyketides Flavonoids Pyranoflavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012441697 CCMSLIB00012441697 2297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.826003 11.85788 6.0 0.0039978027 337.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_2297 1 NCGC00347567-02! ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 337.143 336.136 1 COc1c2C(=O)CC(c3ccccc3)Oc2c2c(c1)OC1C2C1(C)C InChI=1S/C21H20O4/c1-21(2)18-17-15(25-20(18)21)10-14(23-3)16-12(22)9-13(24-19(16)17)11-7-5-4-6-8-11/h4-8,10,13,18,20H,9H2,1-3H3 NGRRXMZEVSBATO-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 337.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O4 NGRRXMZEVSBATO-UHFFFAOYSA-N NGRRXMZEVSBATO Phenylpropanoids and polyketides Flavonoids Pyranoflavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012441697 CCMSLIB00012441697 2229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.826003 11.85788 6.0 0.0039978027 337.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_2229 1 NCGC00347567-02! ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 337.143 336.136 1 COc1c2C(=O)CC(c3ccccc3)Oc2c2c(c1)OC1C2C1(C)C InChI=1S/C21H20O4/c1-21(2)18-17-15(25-20(18)21)10-14(23-3)16-12(22)9-13(24-19(16)17)11-7-5-4-6-8-11/h4-8,10,13,18,20H,9H2,1-3H3 NGRRXMZEVSBATO-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 337.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O4 NGRRXMZEVSBATO-UHFFFAOYSA-N NGRRXMZEVSBATO Phenylpropanoids and polyketides Flavonoids Pyranoflavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012441697 CCMSLIB00012441697 27140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.826003 11.85788 6.0 0.0039978027 337.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27140 1 NCGC00347567-02! ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 337.143 336.136 1 COc1c2C(=O)CC(c3ccccc3)Oc2c2c(c1)OC1C2C1(C)C InChI=1S/C21H20O4/c1-21(2)18-17-15(25-20(18)21)10-14(23-3)16-12(22)9-13(24-19(16)17)11-7-5-4-6-8-11/h4-8,10,13,18,20H,9H2,1-3H3 NGRRXMZEVSBATO-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 337.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O4 NGRRXMZEVSBATO-UHFFFAOYSA-N NGRRXMZEVSBATO Phenylpropanoids and polyketides Flavonoids Pyranoflavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012441697 CCMSLIB00012441697 26916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.826003 11.85788 6.0 0.0039978027 337.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26916 1 NCGC00347567-02! ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 337.143 336.136 1 COc1c2C(=O)CC(c3ccccc3)Oc2c2c(c1)OC1C2C1(C)C InChI=1S/C21H20O4/c1-21(2)18-17-15(25-20(18)21)10-14(23-3)16-12(22)9-13(24-19(16)17)11-7-5-4-6-8-11/h4-8,10,13,18,20H,9H2,1-3H3 NGRRXMZEVSBATO-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 337.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O4 NGRRXMZEVSBATO-UHFFFAOYSA-N NGRRXMZEVSBATO Phenylpropanoids and polyketides Flavonoids Pyranoflavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012441697 CCMSLIB00012441697 26984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.826003 11.85788 6.0 0.0039978027 337.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26984 1 NCGC00347567-02! ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 337.143 336.136 1 COc1c2C(=O)CC(c3ccccc3)Oc2c2c(c1)OC1C2C1(C)C InChI=1S/C21H20O4/c1-21(2)18-17-15(25-20(18)21)10-14(23-3)16-12(22)9-13(24-19(16)17)11-7-5-4-6-8-11/h4-8,10,13,18,20H,9H2,1-3H3 NGRRXMZEVSBATO-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 337.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O4 NGRRXMZEVSBATO-UHFFFAOYSA-N NGRRXMZEVSBATO Phenylpropanoids and polyketides Flavonoids Pyranoflavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012441697 CCMSLIB00012441697 26972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.826003 11.85788 6.0 0.0039978027 337.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26972 1 NCGC00347567-02! ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 337.143 336.136 1 COc1c2C(=O)CC(c3ccccc3)Oc2c2c(c1)OC1C2C1(C)C InChI=1S/C21H20O4/c1-21(2)18-17-15(25-20(18)21)10-14(23-3)16-12(22)9-13(24-19(16)17)11-7-5-4-6-8-11/h4-8,10,13,18,20H,9H2,1-3H3 NGRRXMZEVSBATO-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 337.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H20O4 NGRRXMZEVSBATO-UHFFFAOYSA-N NGRRXMZEVSBATO Phenylpropanoids and polyketides Flavonoids Pyranoflavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012441697 CCMSLIB00013576230 70788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.82599 0.0 7.0 0.0 633.178 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70788 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576230 CCMSLIB00006582457 80894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82593 0.0 10.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80894 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582457 CCMSLIB00003139895 72843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.825918 3.68164 9.0 0.0009765625 265.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72843 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-NH3 265.252 0.0 1 301020 3 Positive GNPS-NIST14-MATCHES 265.252 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139895 CCMSLIB00006582712 31474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825842 0.0 10.0 0.0 460.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31474 1 Ser-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 460.306 495.32 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 460.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-ZMEXJDIVSA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582712 CCMSLIB00013641464 49055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825792 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49055 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 49103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825792 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49103 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 82093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.825792 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82093 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 82184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.825792 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82184 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00005464535 81267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.825777 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81267 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582264 393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825762 1.93621 14.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_393 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00006582264 409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825762 1.93621 14.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_409 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00013641558 59138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.825751 0.0 7.0 0.0 352.246 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59138 1 3-hydroxytridecanoyl valine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 352.246 329.257 1 CCCCCCCCCCC(O)CC(=O)N[C@H](C(=O)O)C(C)C """InChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-12-15(20)13-16(21)19-17(14(2)3)18(22)23/h14-15,17,20H,4-13H2,1-3H3,(H,19,21)(H,22,23)/t15?,17-/m0/s1""" """InChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-12-15(20)13-16(21)19-17(14(2)3)18(22)23/h14-15,17,20H,4-13H2,1-3H3,(H,19,21)(H,22,23)/t15?,17-/m0/s1 [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 352.246 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H35NO4 HITNCEUGEXVKBJ-LWKPJOBUSA-N HITNCEUGEXVKBJ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641558 CCMSLIB00010114531 42284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.825733 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42284 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005766958 79651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.825719 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79651 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00013576248 37851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.825701 2.9179 7.0 0.0010070801 345.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37851 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 37853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.825701 2.9179 7.0 0.0010070801 345.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37853 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00016211751 4612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.825698 5.2711 6.0 0.0010070801 191.056 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4612 1 3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid [CCS=140.24176025390625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 191.057 190.049 1 OC(=O)c1cccc(c1)n2cnnn2 InChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,(H,13,14) 1 Positive GNPS-ION-MOBILITY-LIBRARY 191.057 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H6N4O2 UNTMKIYQHROFCP-UHFFFAOYSA-N UNTMKIYQHROFCP Organoheterocyclic compounds Azoles Tetrazoles Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211751 CCMSLIB00006582594 14 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825671 1.86945 14.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582594 CCMSLIB00006582594 28 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825671 1.86945 14.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582594 CCMSLIB00006582720 446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825668 1.74588 9.0 0.0009765625 559.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_446 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 559.353 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 559.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582720 CCMSLIB00006582427 35809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.825662 1.87311 15.0 0.0009765625 521.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35809 1 Gln-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-26(35)31-23(27(36)37)7-8-25(30)34)19-5-6-20-18-15-24(33)22-14-17(32)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 RREHMGJXGBNQTM-HUXYLRTPSA-N RREHMGJXGBNQTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582427 CCMSLIB00010010620 80090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.825594 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80090 1 Lys-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-SILVER Silver C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010620 CCMSLIB00010010620 18683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825594 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18683 1 Lys-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-SILVER Silver C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010620 CCMSLIB00010010620 80014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.825594 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80014 1 Lys-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-SILVER Silver C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010620 CCMSLIB00010010620 19058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825594 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19058 1 Lys-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-SILVER Silver C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010620 CCMSLIB00010010620 80393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.825594 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80393 1 Lys-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-SILVER Silver C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010620 CCMSLIB00010010620 18381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825594 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18381 1 Lys-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-SILVER Silver C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010620 CCMSLIB00010010620 18318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825594 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18318 1 Lys-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-SILVER Silver C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010620 CCMSLIB00010010620 80190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.825594 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80190 1 Lys-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-SILVER Silver C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010620 CCMSLIB00010010620 18508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825594 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18508 1 Lys-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-SILVER Silver C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010620 CCMSLIB00010010620 80187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.825594 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80187 1 Lys-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-SILVER Silver C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010620 CCMSLIB00010010620 79984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.825594 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79984 1 Lys-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-SILVER Silver C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010620 CCMSLIB00010010620 18691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825594 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18691 1 Lys-C6:0 ESI qTof Crude Dorrestein Emily Gentry M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-SILVER Silver C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010620 CCMSLIB00006582673 32410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.825528 1.79081 7.0 0.0009765625 545.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32410 1 Asn-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 545.32 522.331 1 C[C@H](CCC(N[C@@H](CC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-22(33)30-20(26(36)37)13-21(29)32)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(31)12-19(28)24(34)25(23)35/h14-20,23-25,31,34-35H,4-13H2,1-3H3,(H2,29,32)(H,30,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 545.32 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 JVDVCLCRKQQOHZ-PYAHDWKPSA-N JVDVCLCRKQQOHZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582673 CCMSLIB00005736064 5629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.825462 3.47226 9.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5629 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00013640956 71001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.825445 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71001 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013641464 30828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.825445 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30828 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 9146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825445 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9146 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 9244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825445 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9244 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013640956 71008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.825445 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71008 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013641464 30784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.825445 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30784 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00010010962 53545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.825416 2.37891 6.0 0.0010070801 423.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53545 1 tryptamine-C18:2 ESI qTof Crude Dorrestein Emily Gentry M+H 423.337 422.33 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCC=CCCCCC InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,17-20,24,30H,2-5,8,11-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 423.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H42N2O MZFHPXNJDRKZLZ-UHFFFAOYSA-N MZFHPXNJDRKZLZ Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010962 CCMSLIB00010010962 53487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.825416 2.37891 6.0 0.0010070801 423.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53487 1 tryptamine-C18:2 ESI qTof Crude Dorrestein Emily Gentry M+H 423.337 422.33 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCC=CCCCCC InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,17-20,24,30H,2-5,8,11-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 423.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H42N2O MZFHPXNJDRKZLZ-UHFFFAOYSA-N MZFHPXNJDRKZLZ Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010962 CCMSLIB00010010962 53789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.825416 2.37891 6.0 0.0010070801 423.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53789 1 tryptamine-C18:2 ESI qTof Crude Dorrestein Emily Gentry M+H 423.337 422.33 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCC=CCCCCC InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,17-20,24,30H,2-5,8,11-16,21-23H2,1H3,(H,29,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 423.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H42N2O MZFHPXNJDRKZLZ-UHFFFAOYSA-N MZFHPXNJDRKZLZ Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010962 CCMSLIB00005467950 21918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825414 0.0 16.0 0.0 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21918 1 Leucine conjugated chenodeoxycholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H-H2O 488.374 0.0 1 C[CH](CCC(N[CH](CC(C)C)C(O)=O)=O)[CH]1CC[C]2([H])[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3CC[C]21C InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-26(34)9-6-18(3)21-7-8-22-27-23(11-13-30(21,22)5)29(4)12-10-20(32)15-19(29)16-25(27)33/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36) 3 Positive GNPS-LIBRARY 488.374 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H51NO5 BAOWHAJSJGJSBV-UHFFFAOYSA-N BAOWHAJSJGJSBV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467950 CCMSLIB00005467950 21926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825414 0.0 16.0 0.0 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21926 1 Leucine conjugated chenodeoxycholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H-H2O 488.374 0.0 1 C[CH](CCC(N[CH](CC(C)C)C(O)=O)=O)[CH]1CC[C]2([H])[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3CC[C]21C InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-26(34)9-6-18(3)21-7-8-22-27-23(11-13-30(21,22)5)29(4)12-10-20(32)15-19(29)16-25(27)33/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36) 3 Positive GNPS-LIBRARY 488.374 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H51NO5 BAOWHAJSJGJSBV-UHFFFAOYSA-N BAOWHAJSJGJSBV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467950 CCMSLIB00003139724 79725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.825378 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79725 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00011434948 18976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825365 0.0 7.0 0.0 232.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18976 1 Ser-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 232.154 231.147 1 CCCCCCCC(NC(C(O)=O)CO)=O InChI=1S/C11H21NO4/c1-2-3-4-5-6-7-10(14)12-9(8-13)11(15)16/h9,13H,2-8H2,1H3,(H,12,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 232.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H21NO4 VNAFZARVZCRBOX-UHFFFAOYSA-N VNAFZARVZCRBOX Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434948 CCMSLIB00011434948 18718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825365 0.0 7.0 0.0 232.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18718 1 Ser-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 232.154 231.147 1 CCCCCCCC(NC(C(O)=O)CO)=O InChI=1S/C11H21NO4/c1-2-3-4-5-6-7-10(14)12-9(8-13)11(15)16/h9,13H,2-8H2,1H3,(H,12,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 232.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H21NO4 VNAFZARVZCRBOX-UHFFFAOYSA-N VNAFZARVZCRBOX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434948 CCMSLIB00011434948 80205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.825365 0.0 7.0 0.0 232.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80205 1 Ser-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 232.154 231.147 1 CCCCCCCC(NC(C(O)=O)CO)=O InChI=1S/C11H21NO4/c1-2-3-4-5-6-7-10(14)12-9(8-13)11(15)16/h9,13H,2-8H2,1H3,(H,12,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 232.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H21NO4 VNAFZARVZCRBOX-UHFFFAOYSA-N VNAFZARVZCRBOX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434948 CCMSLIB00011434948 80345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.825365 0.0 7.0 0.0 232.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80345 1 Ser-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 232.154 231.147 1 CCCCCCCC(NC(C(O)=O)CO)=O InChI=1S/C11H21NO4/c1-2-3-4-5-6-7-10(14)12-9(8-13)11(15)16/h9,13H,2-8H2,1H3,(H,12,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 232.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H21NO4 VNAFZARVZCRBOX-UHFFFAOYSA-N VNAFZARVZCRBOX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434948 CCMSLIB00016211550 37284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.825332 0.0 6.0 0.0 497.41 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37284 1 serotonin_euricic_acid [CCS=240.1902618408203] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 497.41 496.403 1 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C32H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h9-10,22-23,26-27,34-35H,2-8,11-21,24-25H2,1H3,(H,33,36)/b10-9- 1 Positive GNPS-ION-MOBILITY-LIBRARY 497.41 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H52N2O2 ABYYCAVICKVDQH-KTKRTIGZSA-N ABYYCAVICKVDQH Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211550 CCMSLIB00006582340 40565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.82532 2.1123 13.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40565 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582340 CCMSLIB00010124687 26331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.825313 2.42174 15.0 0.0009765625 403.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26331 1 dehydrocholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 403.248 0.0 1 CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C """InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 403.248 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H34O5 OHXPGWPVLFPUSM-UHFFFAOYSA-N OHXPGWPVLFPUSM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124687 CCMSLIB00003139724 22957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.825295 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22957 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00012079088 67929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.825293 1.96378 13.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67929 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00016212300 8355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.825267 20.3639 6.0 0.0069885254 343.189 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8355 1 4-tolyacetic-acid_fluorobenzoic-acid_putrescine [CCS=189.3672637939453] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 343.182 342.174 1 Cc1ccc(CC(=O)NCCCCNC(=O)c2ccccc2F)cc1 InChI=1S/C20H23FN2O2/c1-15-8-10-16(11-9-15)14-19(24)22-12-4-5-13-23-20(25)17-6-2-3-7-18(17)21/h2-3,6-11H,4-5,12-14H2,1H3,(H,22,24)(H,23,25) 1 Positive GNPS-ION-MOBILITY-LIBRARY 343.182 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H23FN2O2 VTSYMMLJCQZJRO-UHFFFAOYSA-N VTSYMMLJCQZJRO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212300 CCMSLIB00016212300 8904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.825267 20.3639 6.0 0.0069885254 343.189 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8904 1 4-tolyacetic-acid_fluorobenzoic-acid_putrescine [CCS=189.3672637939453] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 343.182 342.174 1 Cc1ccc(CC(=O)NCCCCNC(=O)c2ccccc2F)cc1 InChI=1S/C20H23FN2O2/c1-15-8-10-16(11-9-15)14-19(24)22-12-4-5-13-23-20(25)17-6-2-3-7-18(17)21/h2-3,6-11H,4-5,12-14H2,1H3,(H,22,24)(H,23,25) 1 Positive GNPS-ION-MOBILITY-LIBRARY 343.182 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H23FN2O2 VTSYMMLJCQZJRO-UHFFFAOYSA-N VTSYMMLJCQZJRO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212300 CCMSLIB00016212300 9876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.825267 20.3639 6.0 0.0069885254 343.189 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9876 1 4-tolyacetic-acid_fluorobenzoic-acid_putrescine [CCS=189.3672637939453] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 343.182 342.174 1 Cc1ccc(CC(=O)NCCCCNC(=O)c2ccccc2F)cc1 InChI=1S/C20H23FN2O2/c1-15-8-10-16(11-9-15)14-19(24)22-12-4-5-13-23-20(25)17-6-2-3-7-18(17)21/h2-3,6-11H,4-5,12-14H2,1H3,(H,22,24)(H,23,25) 1 Positive GNPS-ION-MOBILITY-LIBRARY 343.182 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H23FN2O2 VTSYMMLJCQZJRO-UHFFFAOYSA-N VTSYMMLJCQZJRO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212300 CCMSLIB00016341958 85488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82516 1.87298 10.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85488 1 Lysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 521.395 520.388 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1209 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-15-5-4-6-24(31)28(36)37/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-24(28(36)37)6-4-5-15-31/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 QOGCGPWSVPXUGE-KIQQKNDJSA-N QOGCGPWSVPXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341958 CCMSLIB00010111331 21906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825153 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21906 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00011436111 10718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825135 0.0 6.0 0.0 423.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10718 1 tryptamine-C18:2 ESI Orbitrap Commercial Dorrestein Ipsita M+H 423.337 422.33 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCC=CCCCCC InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,17-20,24,30H,2-5,8,11-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 423.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H42N2O MZFHPXNJDRKZLZ-UHFFFAOYSA-N MZFHPXNJDRKZLZ Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436111 CCMSLIB00011436111 10891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825135 0.0 6.0 0.0 423.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10891 1 tryptamine-C18:2 ESI Orbitrap Commercial Dorrestein Ipsita M+H 423.337 422.33 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCC=CCCCCC InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,17-20,24,30H,2-5,8,11-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 423.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H42N2O MZFHPXNJDRKZLZ-UHFFFAOYSA-N MZFHPXNJDRKZLZ Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436111 CCMSLIB00011436111 10669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825135 0.0 6.0 0.0 423.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10669 1 tryptamine-C18:2 ESI Orbitrap Commercial Dorrestein Ipsita M+H 423.337 422.33 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCC=CCCCCC InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,17-20,24,30H,2-5,8,11-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 423.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H42N2O MZFHPXNJDRKZLZ-UHFFFAOYSA-N MZFHPXNJDRKZLZ Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436111 CCMSLIB00011436111 10618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.825135 0.0 6.0 0.0 423.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10618 1 tryptamine-C18:2 ESI Orbitrap Commercial Dorrestein Ipsita M+H 423.337 422.33 1 O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCC=CCCCCC InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,17-20,24,30H,2-5,8,11-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 423.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H42N2O MZFHPXNJDRKZLZ-UHFFFAOYSA-N MZFHPXNJDRKZLZ Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436111 CCMSLIB00005465556 2939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.825125 0.0 14.0 0.0 482.293 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2939 1 """2-((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 482.293 499.297 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1""" 1 Positive BILELIB19 482.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465556 CCMSLIB00000849005 14485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.825114 28.80018 9.0 0.016967773 589.172 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14485 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.825114 28.80018 9.0 0.016967773 589.172 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14823 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.825114 28.80018 9.0 0.016967773 589.172 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14696 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 13760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.825114 28.80018 9.0 0.016967773 589.172 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13760 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.825114 28.80018 9.0 0.016967773 589.172 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14362 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.825114 28.80018 9.0 0.016967773 589.172 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15198 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.825114 28.80018 9.0 0.016967773 589.172 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15227 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00006581999 79863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.825018 1.8659 16.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79863 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581999 CCMSLIB00006581999 79787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.825018 1.8659 16.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79787 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581999 CCMSLIB00005464709 66990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.825013 0.0 12.0 0.0 361.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66990 1 """(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C[C@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-21(26)27)16-4-5-17-15-12-20(25)19-11-14(24)6-8-23(19,3)18(15)7-9-22(16,17)2/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15+,16-,17+,18+,19+,20+,22-,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 ZBAVIUQLFUYWMT-NNUWNQTCSA-N ZBAVIUQLFUYWMT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464709 CCMSLIB00013641423 73890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824993 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73890 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 52044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.824993 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52044 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00005465119 41385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.824992 0.0 14.0 0.0 466.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41385 1 """((4R)-4-((3R,5S,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 466.316 465.309 1 C[C@H](CCC(NCC(O)=O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1""" 1 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465119 CCMSLIB00006582701 31500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.824978 1.8659 21.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31500 1 Ornithine-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@@H](CCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-ZAQPMLJDSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582701 CCMSLIB00006582701 31578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.824978 1.8659 21.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31578 1 Ornithine-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@@H](CCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-ZAQPMLJDSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582701 CCMSLIB00003138215 74654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.824964 3.82575 8.0 0.0010070801 263.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74654 1 Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 263.237 280.24 1 544718 CCCCCCC=CC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20) 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 JBYXPOFIGCOSSB-UHFFFAOYSA-N JBYXPOFIGCOSSB Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138215 CCMSLIB00011432512 49244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8249 4.10758 8.0 0.0020141602 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49244 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 490.352 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432512 CCMSLIB00010122665 78402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.824897 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78402 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00013015818 60249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.824895 0.0 9.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60249 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00013640956 87054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.824859 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87054 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 87053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.824859 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87053 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00000567923 26364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824667 3.47226 9.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26364 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00006582287 79814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824623 4.09107 15.0 0.0020141602 492.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79814 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00006114412 27270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.824622 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27270 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013576591 77535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.824592 0.0 8.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77535 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00003139724 4125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.824535 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4125 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00005464980 11050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824471 0.0 14.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11050 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.294 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464980 CCMSLIB00003136426 16795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824436 3.82575 8.0 0.0010070801 263.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16795 1 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 263.237 0.0 1 2420566 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136426 CCMSLIB00004722200 79757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.82441 2.04167 16.0 0.0009765625 478.317 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79757 1 Serine-Cholic Acid LC-ESI Orbitrap Other Pieter Dorrestein Fevargas M+H-H2O 478.316 495.32 0 CC(C1CCC2C1(C)C(O)CC3C2C(O)CC4C3(C)CCC(O)C4)CCC(NC(CO)C(O)=O)=O InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35) 3 Positive GNPS-LIBRARY 478.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO7 LLEBFOGPKXFKIL-UHFFFAOYSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004722200 CCMSLIB00006679256 32095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.824406 5.56244 6.0 0.0010070801 181.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32095 1 CIS-CAFFEIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037432 M+H 181.05 0.0 1 C1=C(/C=C/C(=O)O)C=C(C(=C1)O)O """InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+""" 3 positive MONA 181.05 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O4 QAIPRVGONGVQAS-DUXPYHPUSA-N QAIPRVGONGVQAS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679256 CCMSLIB00005731255 84953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824386 3.47226 9.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84953 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731255 CCMSLIB00011432550 17439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824373 1.79069 7.0 0.0009765625 545.357 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17439 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 545.356 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 545.356 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432550 CCMSLIB00006582287 32403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.824372 4.09107 13.0 0.0020141602 492.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32403 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00003140107 83665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824321 10.55822 7.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83665 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 83662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824321 10.55822 7.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83662 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00005464768 24705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.824286 0.0 13.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24705 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464768 CCMSLIB00005464768 24877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.824286 0.0 13.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24877 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464768 CCMSLIB00003139724 53770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824257 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53770 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00016340749 46926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824229 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46926 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 46642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824229 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46642 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 30699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.824229 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30699 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 46802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824229 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46802 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 30790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.824229 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30790 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 46475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824229 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46475 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 46737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824229 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46737 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 30602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.824229 2.54052 9.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30602 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00005464811 42864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.824187 0.0 12.0 0.0 369.242 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42864 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 369.242 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 369.242 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464811 CCMSLIB00016341780 83295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.824181 0.0 8.0 0.0 486.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83295 1 Histamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 486.369 485.362 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1260 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47N3O3/c1-18(4-7-26(34)35)22-5-6-23-27-24(9-12-29(22,23)3)28(2)11-8-20(14-19(28)15-25(27)33)31-13-10-21-16-30-17-32-21/h16-20,22-25,27,31,33H,4-15H2,1-3H3,(H,30,32)(H,34,35)/t18-,19+,20?,22-,23+,24+,25-,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 486.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O3 ZDFFIACKKXHGQA-AOEXPMLKSA-N ZDFFIACKKXHGQA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341780 CCMSLIB00006582307 41768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.824094 4.04564 10.0 0.0019836426 490.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41768 1 Asp-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.316 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 2 Positive BILELIB19 490.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-OJDXPLIOSA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582307 CCMSLIB00013576126 65897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.824036 2.09288 6.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65897 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00011436162 6284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.823953 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6284 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 6083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.823953 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6083 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 7002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.823953 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7002 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00005736064 61422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823896 3.47226 9.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61422 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00013576291 61249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823872 3.35369 8.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61249 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 61227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823872 3.35369 8.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61227 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 61087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823872 3.35369 8.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61087 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 61223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823872 3.35369 8.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61223 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 61003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823872 3.35369 8.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61003 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576291 62251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.823872 3.35369 8.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62251 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006583837 67839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823818 3.85574 13.0 0.0020141602 522.377 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67839 1 Ile/Leu-CA ESI qToF Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583837 CCMSLIB00006583837 67854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823818 3.85574 13.0 0.0020141602 522.377 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67854 1 Ile/Leu-CA ESI qToF Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583837 CCMSLIB00010011395 19671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.823774 2.7128 8.0 0.0010070801 371.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19671 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00010011395 31925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823774 2.7128 8.0 0.0010070801 371.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31925 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00003140107 19514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.823774 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19514 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 19519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.823774 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19519 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00010103137 50240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.823715 0.0 6.0 0.0 197.101 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50240 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 197.101 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 197.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103137 CCMSLIB00006582472 56837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.823694 2.16886 13.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56837 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582472 CCMSLIB00006582472 56720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.823694 2.16886 13.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56720 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582472 CCMSLIB00006582472 56706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.823694 2.16886 13.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56706 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582472 CCMSLIB00006582472 56004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.823694 2.16886 13.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56004 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582472 CCMSLIB00006582472 55979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.823694 2.16886 13.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55979 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582472 CCMSLIB00006582472 56161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.823694 2.16886 13.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56161 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582472 CCMSLIB00013641464 33795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823685 0.0 8.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33795 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 45448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.823685 0.0 8.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45448 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 45473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.823685 0.0 8.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45473 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 33737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823685 0.0 8.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33737 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00005465725 67467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823678 2.57378 14.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67467 1 """(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@]1([C@]2(C)[C@H](O)C[C@@]3([H])[C@@]1([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC[C@@H]2[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-BJOVICNYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465725 CCMSLIB00005464837 29633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.823617 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29633 1 """(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-UPSXFCICSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464837 CCMSLIB00005464837 29783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.823617 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29783 1 """(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-UPSXFCICSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464837 CCMSLIB00005435568 16819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.823556 2.0881 13.0 0.0010070801 482.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16819 1 taurodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.295 499.297 1 ?516-50-7 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 482.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435568 CCMSLIB00005463904 53545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.823499 0.0 14.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53545 1 CHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 391.284 408.288 1 81-25-4 221493.0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463904 CCMSLIB00006582347 60755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823489 1.68553 10.0 0.0009765625 579.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60755 1 Trp-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30-,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-KKWCAZEVSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582347 CCMSLIB00006582049 41746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823487 3.96974 11.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41746 1 Ornithine-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-YPGVXHCWSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582049 CCMSLIB00006582049 41810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823487 3.96974 11.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41810 1 Ornithine-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-YPGVXHCWSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582049 CCMSLIB00016341807 6894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823434 1.88181 10.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6894 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00005464668 66805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.823431 2.68348 12.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66805 1 """(4R)-4-((5S,7R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)CCCC2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-QLEQUTGBSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464668 CCMSLIB00005464668 66670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.823431 2.68348 12.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66670 1 """(4R)-4-((5S,7R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)CCCC2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-QLEQUTGBSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464668 CCMSLIB00005464837 19940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.823325 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19940 1 """(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-UPSXFCICSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464837 CCMSLIB00005464837 19774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.823325 0.0 15.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19774 1 """(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-UPSXFCICSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464837 CCMSLIB00010109855 1788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.823278 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1788 1 """2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cccc(OC)c1C(=O)O """InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109855 CCMSLIB00006581999 416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.823231 0.0 15.0 0.0 523.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_416 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581999 CCMSLIB00006581999 477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.823231 0.0 15.0 0.0 523.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_477 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581999 CCMSLIB00013640956 9371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.823156 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9371 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 9372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.823156 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9372 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006680127 80550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.823127 0.0 11.0 0.0 533.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80550 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 3 positive MONA 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127 CCMSLIB00005464768 83509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.823083 2.68348 13.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83509 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464768 CCMSLIB00005464768 83335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.823083 2.68348 13.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83335 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464768 CCMSLIB00010122199 26753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.823056 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26753 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00003139724 1314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822987 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1314 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00011435145 61429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822943 3.35357 7.0 0.0010070801 300.302 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61429 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 13401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822943 3.35357 7.0 0.0010070801 300.302 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13401 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 61512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822943 3.35357 7.0 0.0010070801 300.302 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61512 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 13533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822943 3.35357 7.0 0.0010070801 300.302 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13533 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 61328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822943 3.35357 7.0 0.0010070801 300.302 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61328 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 13260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822943 3.35357 7.0 0.0010070801 300.302 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13260 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00013641476 32512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822925 0.0 7.0 0.0 277.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32512 1 3-hydroxypropionyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 277.118 276.111 1 O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1""" """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 277.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O4 JAEUFNQTYUYTDC-LBPRGKRZSA-N JAEUFNQTYUYTDC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641476 CCMSLIB00005436264 31659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.82292 3.7566 15.0 0.0020141602 536.167 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31659 1 Contaminants septum vial Thermo C4000-53 and C4000-54 serie LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 536.165 0.0 0 3 Positive GNPS-LIBRARY 536.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436264 CCMSLIB00005436264 31662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.82292 3.7566 15.0 0.0020141602 536.167 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31662 1 Contaminants septum vial Thermo C4000-53 and C4000-54 serie LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 536.165 0.0 0 3 Positive GNPS-LIBRARY 536.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436264 CCMSLIB00005436264 31660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.82292 3.7566 15.0 0.0020141602 536.167 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31660 1 Contaminants septum vial Thermo C4000-53 and C4000-54 serie LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 536.165 0.0 0 3 Positive GNPS-LIBRARY 536.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436264 CCMSLIB00005436264 31661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.82292 3.7566 15.0 0.0020141602 536.167 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31661 1 Contaminants septum vial Thermo C4000-53 and C4000-54 serie LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 536.165 0.0 0 3 Positive GNPS-LIBRARY 536.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436264 CCMSLIB00006114412 7549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822895 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7549 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013576357 46675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46675 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46801 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46799 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46609 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46697 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46655 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46657 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46805 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46709 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46819 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46815 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46667 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46683 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46701 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46813 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46685 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46669 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46661 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46793 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46703 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46691 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46795 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46707 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46705 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46713 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46695 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46689 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46663 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46673 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46797 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46665 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46659 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46817 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46671 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46803 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46639 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46643 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46687 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46641 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46645 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46681 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46637 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46635 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46677 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46633 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46653 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46631 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46629 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46821 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46649 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46807 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46651 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46693 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46627 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46621 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46617 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46623 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46619 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46647 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46607 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46613 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46679 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46615 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46611 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46625 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46699 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46809 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46711 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46811 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00013576357 46715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.82286 1.69775 9.0 0.0010375977 611.161 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46715 1 Rutin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.16 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576357 CCMSLIB00005766958 57960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822847 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57960 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00006582524 3362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822838 2.12304 17.0 0.0010070801 474.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3362 1 Val-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 474.357 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 474.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582524 CCMSLIB00011436162 74882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822833 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74882 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 75270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822833 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75270 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 75333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822833 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75333 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00006582176 82776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822824 30.37263 17.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82776 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582176 CCMSLIB00006582176 82701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822824 30.37263 17.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82701 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582176 CCMSLIB00011432538 62672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822807 0.0 14.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62672 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432538 CCMSLIB00011432538 62686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822807 0.0 14.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62686 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432538 CCMSLIB00006584200 83534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822778 2.26661 10.0 0.0010070801 444.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83534 1 Ser-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584200 CCMSLIB00006582401 23040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822699 30.37263 16.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23040 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00006582401 23085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822699 30.37263 16.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23085 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00013055226 64115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822677 2.10338 10.0 0.0009765625 464.282 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64115 1 TAURODEOXYCHOLIC ACID ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 464.283 499.297 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 AWDRATDZQPNJFN-VAYUFCLWSA-N 1 Positive MSNLIB-POSITIVE 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013055226 CCMSLIB00006114412 73226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822675 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73226 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005435583 64116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822621 2.10338 12.0 0.0009765625 464.282 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64116 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.283 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435583 CCMSLIB00011432577 9171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822576 1.70618 8.0 0.0009765625 572.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9171 1 Cit-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 572.367 549.378 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NC(NCCC[C@@H](C(O)=O)N)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1 InChI=1S/C30H51N3O6/c1-17(6-9-25(36)33-28(39)32-14-4-5-23(31)27(37)38)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-24(26)35/h17-24,26,34-35H,4-16,31H2,1-3H3,(H,37,38)(H2,32,33,36,39)/t17-,18?,19-,20-,21+,22+,23+,24-,26+,29+,30-/m1/s1 1 Positive BILELIB19 572.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51N3O6 XPORNVNQXGCFIS-CGHINTFDSA-N XPORNVNQXGCFIS Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432577 CCMSLIB00003136870 6587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822558 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6587 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 6592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822558 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6592 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010122665 26441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822554 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26441 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010108871 12446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822502 0.0 12.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12446 1 cholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+NH4 426.321 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108871 CCMSLIB00012079087 3400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822501 2.02508 16.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3400 1 tyraminochenodeoxycholic acid (tyramine-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079087 CCMSLIB00011429940 30914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822483 0.0 16.0 0.0 531.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30914 1 (((3a,7a,12a)-3,7,12-trihydroxy-24-oxocholan-22-en-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 531.31 513.276 1 O=S(O)(CCNC(/C=C/[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O)=O InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h4,7,15-22,24,28-30H,5-6,8-14H2,1-3H3,(H,27,31)(H,32,33,34)/b7-4+/t15-,16?,17-,18?,19+,20+,21-,22+,24+,25+,26-/m1/s1 1 Positive BILELIB19 531.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO7S QXADAGXJMAGASS-GSZFAQCHSA-N QXADAGXJMAGASS Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429940 CCMSLIB00012882439 84129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822479 0.0 6.0 0.0 208.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84129 1 N-benzoyl-2-methylalanine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 208.097 207.09 1 CC(C)(NC(=O)c1ccccc1)C(=O)O InChI=1S/C11H13NO3/c1-11(2,10(14)15)12-9(13)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,12,13)(H,14,15) AXAMLHJXUICVAY-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 208.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H13NO3 AXAMLHJXUICVAY-UHFFFAOYSA-N AXAMLHJXUICVAY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012882439 CCMSLIB00011432570 17372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822463 3.63339 13.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17372 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432570 CCMSLIB00010122665 81060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822461 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81060 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122665 26321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822461 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26321 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00012877435 29169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29169 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68271 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29622 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 28921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28921 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29540 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68135 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 28960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28960 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68220 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68129 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29236 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68248 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68288 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29249 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68107 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29421 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29122 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68191 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68296 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68144 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68382 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 28951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28951 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29332 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68490 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29206 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29076 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 28973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822453 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28973 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00003139724 15798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.822436 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15798 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00010107858 33157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822428 2.06243 6.0 0.0010070801 488.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33157 1 N-Choloylglycine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 488.298 0.0 1 CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)""" 3 Positive BERKELEY-LAB 488.298 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-UHFFFAOYSA-N RFDAIACWWDREDC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107858 CCMSLIB00010122198 50261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.822421 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50261 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122198 CCMSLIB00003135727 19244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822373 0.0 12.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19244 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 373.274 0.0 1 5130290 3 Positive GNPS-NIST14-MATCHES 373.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135727 CCMSLIB00012767140 63448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.822346 0.0 6.0 0.0 254.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63448 1 AKOS010044476 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 254.119 253.111 1 CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 InChI=1S/C13H16FNO3/c1-3-9(2)15(8-12(16)17)13(18)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,16,17) OJXPKSHWLJQUCI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 254.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16FNO3 OJXPKSHWLJQUCI-UHFFFAOYSA-N OJXPKSHWLJQUCI Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012767140 CCMSLIB00012767140 63452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.822346 0.0 6.0 0.0 254.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63452 1 AKOS010044476 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 254.119 253.111 1 CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 InChI=1S/C13H16FNO3/c1-3-9(2)15(8-12(16)17)13(18)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,16,17) OJXPKSHWLJQUCI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 254.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16FNO3 OJXPKSHWLJQUCI-UHFFFAOYSA-N OJXPKSHWLJQUCI Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012767140 CCMSLIB00012767140 63458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.822346 0.0 6.0 0.0 254.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63458 1 AKOS010044476 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 254.119 253.111 1 CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 InChI=1S/C13H16FNO3/c1-3-9(2)15(8-12(16)17)13(18)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,16,17) OJXPKSHWLJQUCI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 254.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16FNO3 OJXPKSHWLJQUCI-UHFFFAOYSA-N OJXPKSHWLJQUCI Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012767140 CCMSLIB00016339129 73965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822261 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73965 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 52041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.822261 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52041 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 73887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822261 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73887 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 52121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.822261 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52121 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 51580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.822261 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51580 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 52087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.822261 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52087 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 74016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822261 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74016 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 74700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822261 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74700 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 51759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.822261 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51759 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00016339129 75000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822261 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75000 1 Candidate 2-aminovaleric acid-C5:0 (delta mass:84.058) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCC(=O)NC(CCC)C(=O)O InChI=1S/C10H19NO3/c1-3-5-7-9(12)11-8(6-4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H19NO3 UUTQLJOIVFISOH-UHFFFAOYSA-N UUTQLJOIVFISOH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339129 CCMSLIB00006581911 15583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822228 0.0 11.0 0.0 409.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15583 1 alpha-muricholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 409.295 408.288 1 C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1""" DKPMWHFRUGMUKF-GDYCBZMLSA-N 1 Positive GNPS-SCIEX-LIBRARY 409.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-GDYCBZMLSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581911 CCMSLIB00010111331 9672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822219 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9672 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00012079088 79859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822217 0.0 13.0 0.0 528.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79859 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00005465339 27283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822213 0.0 16.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27283 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00012934192 75622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822195 5.27206 6.0 0.0009918213 188.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75622 1 H-Hyp(tBu)-OH ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 188.128 187.121 1 CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 InChI=1S/C9H17NO3/c1-9(2,3)13-6-4-7(8(11)12)10-5-6/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m1/s1 XTQZONYRNXFGCY-RQJHMYQMSA-N 1 Positive MSNLIB-POSITIVE 188.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO3 XTQZONYRNXFGCY-RQJHMYQMSA-N XTQZONYRNXFGCY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012934192 CCMSLIB00012934192 75989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822195 5.27206 6.0 0.0009918213 188.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75989 1 H-Hyp(tBu)-OH ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 188.128 187.121 1 CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 InChI=1S/C9H17NO3/c1-9(2,3)13-6-4-7(8(11)12)10-5-6/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m1/s1 XTQZONYRNXFGCY-RQJHMYQMSA-N 1 Positive MSNLIB-POSITIVE 188.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO3 XTQZONYRNXFGCY-RQJHMYQMSA-N XTQZONYRNXFGCY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012934192 CCMSLIB00012934192 32682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822195 5.27206 6.0 0.0009918213 188.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32682 1 H-Hyp(tBu)-OH ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 188.128 187.121 1 CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 InChI=1S/C9H17NO3/c1-9(2,3)13-6-4-7(8(11)12)10-5-6/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m1/s1 XTQZONYRNXFGCY-RQJHMYQMSA-N 1 Positive MSNLIB-POSITIVE 188.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO3 XTQZONYRNXFGCY-RQJHMYQMSA-N XTQZONYRNXFGCY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012934192 CCMSLIB00012934192 75407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822195 5.27206 6.0 0.0009918213 188.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75407 1 H-Hyp(tBu)-OH ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 188.128 187.121 1 CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 InChI=1S/C9H17NO3/c1-9(2,3)13-6-4-7(8(11)12)10-5-6/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m1/s1 XTQZONYRNXFGCY-RQJHMYQMSA-N 1 Positive MSNLIB-POSITIVE 188.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO3 XTQZONYRNXFGCY-RQJHMYQMSA-N XTQZONYRNXFGCY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012934192 CCMSLIB00012934192 32259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822195 5.27206 6.0 0.0009918213 188.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32259 1 H-Hyp(tBu)-OH ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 188.128 187.121 1 CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 InChI=1S/C9H17NO3/c1-9(2,3)13-6-4-7(8(11)12)10-5-6/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m1/s1 XTQZONYRNXFGCY-RQJHMYQMSA-N 1 Positive MSNLIB-POSITIVE 188.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO3 XTQZONYRNXFGCY-RQJHMYQMSA-N XTQZONYRNXFGCY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012934192 CCMSLIB00012934192 32118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822195 5.27206 6.0 0.0009918213 188.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32118 1 H-Hyp(tBu)-OH ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 188.128 187.121 1 CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 InChI=1S/C9H17NO3/c1-9(2,3)13-6-4-7(8(11)12)10-5-6/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m1/s1 XTQZONYRNXFGCY-RQJHMYQMSA-N 1 Positive MSNLIB-POSITIVE 188.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO3 XTQZONYRNXFGCY-RQJHMYQMSA-N XTQZONYRNXFGCY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012934192 CCMSLIB00012934192 32408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.822195 5.27206 6.0 0.0009918213 188.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32408 1 H-Hyp(tBu)-OH ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 188.128 187.121 1 CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 InChI=1S/C9H17NO3/c1-9(2,3)13-6-4-7(8(11)12)10-5-6/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m1/s1 XTQZONYRNXFGCY-RQJHMYQMSA-N 1 Positive MSNLIB-POSITIVE 188.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO3 XTQZONYRNXFGCY-RQJHMYQMSA-N XTQZONYRNXFGCY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012934192 CCMSLIB00012934192 75482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822195 5.27206 6.0 0.0009918213 188.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75482 1 H-Hyp(tBu)-OH ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 188.128 187.121 1 CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 InChI=1S/C9H17NO3/c1-9(2,3)13-6-4-7(8(11)12)10-5-6/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m1/s1 XTQZONYRNXFGCY-RQJHMYQMSA-N 1 Positive MSNLIB-POSITIVE 188.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO3 XTQZONYRNXFGCY-RQJHMYQMSA-N XTQZONYRNXFGCY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012934192 CCMSLIB00011435581 35908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822191 2.55375 9.0 0.0009765625 382.403 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35908 1 amylamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 382.404 381.397 1 CCCCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C25H51NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(27)26-24-22-6-4-2/h3-24H2,1-2H3,(H,26,27) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 382.404 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H51NO DOKXHJMNQVKAPW-UHFFFAOYSA-N DOKXHJMNQVKAPW Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435581 CCMSLIB00011435581 36104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822191 2.55375 9.0 0.0009765625 382.403 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36104 1 amylamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 382.404 381.397 1 CCCCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C25H51NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(27)26-24-22-6-4-2/h3-24H2,1-2H3,(H,26,27) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 382.404 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H51NO DOKXHJMNQVKAPW-UHFFFAOYSA-N DOKXHJMNQVKAPW Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435581 CCMSLIB00011435581 35747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822191 2.55375 9.0 0.0009765625 382.403 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35747 1 amylamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 382.404 381.397 1 CCCCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C25H51NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(27)26-24-22-6-4-2/h3-24H2,1-2H3,(H,26,27) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 382.404 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H51NO DOKXHJMNQVKAPW-UHFFFAOYSA-N DOKXHJMNQVKAPW Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435581 CCMSLIB00011435581 36588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.822191 2.55375 9.0 0.0009765625 382.403 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36588 1 amylamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 382.404 381.397 1 CCCCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C25H51NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(27)26-24-22-6-4-2/h3-24H2,1-2H3,(H,26,27) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 382.404 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H51NO DOKXHJMNQVKAPW-UHFFFAOYSA-N DOKXHJMNQVKAPW Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435581 CCMSLIB00006582657 55171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822183 0.0 15.0 0.0 492.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55171 1 Thr-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582657 CCMSLIB00005464535 26276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.822139 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26276 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00003136870 47290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822037 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47290 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 47286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.822037 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47286 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003137402 71325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.822029 0.0 11.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71325 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00012788204 86007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.821975 66.37417 7.0 0.016998291 256.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86007 1 AKOS015517521 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 256.098 255.091 1 Cc1cc(C(=O)NCC(C)(O)C(=O)O)c(F)cc1 InChI=1S/C12H14FNO4/c1-7-3-4-9(13)8(5-7)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17) SHMUEQSBPWJJPA-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 256.098 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14FNO4 SHMUEQSBPWJJPA-UHFFFAOYSA-N SHMUEQSBPWJJPA Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012788204 CCMSLIB00013641464 24098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.821911 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24098 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821911 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_402 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 24141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.821911 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24141 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821911 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_476 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00016352073 22733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.821879 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22733 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 22742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.821879 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22742 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 42512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.821879 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42512 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 42519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.821879 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42519 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00012176430 46751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821859 0.0 6.0 0.0 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46751 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00000213972 53514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.821726 3.32315 9.0 0.0010070801 303.051 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53514 1 Massbank:FIO00275 Quercetin ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 303.05 0.0 1 117-39-5 Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1 1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 3 Positive MASSBANK 303.05 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000213972 CCMSLIB00012079084 18192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821717 0.0 12.0 0.0 478.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18192 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00012079084 18193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821717 0.0 12.0 0.0 478.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18193 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00012079084 18191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821717 0.0 12.0 0.0 478.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18191 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00012281747 37229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.821648 0.0 8.0 0.0 1034.55 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37229 1 Tomatine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 1034.55 1033.55 1 C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 REJLGAUYTKNVJM-SGXCCWNXSA-N 1 Positive MSNLIB-POSITIVE 1034.55 UPDATE-SINGLE-ANNOTATED-GOLD Gold C50H83NO21 REJLGAUYTKNVJM-SGXCCWNXSA-N REJLGAUYTKNVJM Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012281747 CCMSLIB00005464535 10997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.821643 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10997 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00016341133 59753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821506 2.3789 10.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59753 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 59441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821506 2.3789 10.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59441 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00005768855 32207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.821484 0.0 8.0 0.0 416.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32207 1 Massbank:NA001116 Tomatidine ESI Hybrid FT Isolated Massbank Massbank M+H 416.352 0.0 1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1 1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 3 Positive MASSBANK 416.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768855 CCMSLIB00013576350 35705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.821462 0.98701 11.0 0.0009765625 989.419 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35705 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00006582264 67844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821461 3.93293 11.0 0.0019836426 504.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67844 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00006582264 67859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821461 3.93293 11.0 0.0019836426 504.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67859 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00013576125 37307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.821437 2.19306 7.0 0.0010070801 459.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37307 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00016212123 65942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.821388 0.0 12.0 0.0 343.271 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65942 1 4-acetylbutyric-acid_formic-acid_spermine [CCS=180.62127685546875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 343.271 342.263 1 CC(=O)CCCC(=O)NCCCNCCCCNCCCNC=O InChI=1S/C17H34N4O3/c1-16(23)7-4-8-17(24)21-14-6-12-19-10-3-2-9-18-11-5-13-20-15-22/h15,18-19H,2-14H2,1H3,(H,20,22)(H,21,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 343.271 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H34N4O3 BTVYOPIBRNDTIL-UHFFFAOYSA-N BTVYOPIBRNDTIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212123 CCMSLIB00016212123 65871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.821388 0.0 12.0 0.0 343.271 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65871 1 4-acetylbutyric-acid_formic-acid_spermine [CCS=180.62127685546875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 343.271 342.263 1 CC(=O)CCCC(=O)NCCCNCCCCNCCCNC=O InChI=1S/C17H34N4O3/c1-16(23)7-4-8-17(24)21-14-6-12-19-10-3-2-9-18-11-5-13-20-15-22/h15,18-19H,2-14H2,1H3,(H,20,22)(H,21,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 343.271 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H34N4O3 BTVYOPIBRNDTIL-UHFFFAOYSA-N BTVYOPIBRNDTIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212123 CCMSLIB00016212123 65817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.821388 0.0 12.0 0.0 343.271 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65817 1 4-acetylbutyric-acid_formic-acid_spermine [CCS=180.62127685546875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 343.271 342.263 1 CC(=O)CCCC(=O)NCCCNCCCCNCCCNC=O InChI=1S/C17H34N4O3/c1-16(23)7-4-8-17(24)21-14-6-12-19-10-3-2-9-18-11-5-13-20-15-22/h15,18-19H,2-14H2,1H3,(H,20,22)(H,21,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 343.271 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H34N4O3 BTVYOPIBRNDTIL-UHFFFAOYSA-N BTVYOPIBRNDTIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212123 CCMSLIB00011435712 86305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.821388 0.0 9.0 0.0 255.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86305 1 putrescine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 255.243 254.236 1 O=C(NCCCCN)CCCCCCCCC=C InChI=1S/C15H30N2O/c1-2-3-4-5-6-7-8-9-12-15(18)17-14-11-10-13-16/h2H,1,3-14,16H2,(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 255.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H30N2O SGWAPYCNVRSPGR-UHFFFAOYSA-N SGWAPYCNVRSPGR Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435712 CCMSLIB00016212123 65751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.821388 0.0 12.0 0.0 343.271 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65751 1 4-acetylbutyric-acid_formic-acid_spermine [CCS=180.62127685546875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 343.271 342.263 1 CC(=O)CCCC(=O)NCCCNCCCCNCCCNC=O InChI=1S/C17H34N4O3/c1-16(23)7-4-8-17(24)21-14-6-12-19-10-3-2-9-18-11-5-13-20-15-22/h15,18-19H,2-14H2,1H3,(H,20,22)(H,21,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 343.271 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H34N4O3 BTVYOPIBRNDTIL-UHFFFAOYSA-N BTVYOPIBRNDTIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212123 CCMSLIB00011435712 48037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821388 0.0 9.0 0.0 255.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48037 1 putrescine-C11:1 ESI Orbitrap Commercial Dorrestein Ipsita M+H 255.243 254.236 1 O=C(NCCCCN)CCCCCCCCC=C InChI=1S/C15H30N2O/c1-2-3-4-5-6-7-8-9-12-15(18)17-14-11-10-13-16/h2H,1,3-14,16H2,(H,17,18) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 255.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H30N2O SGWAPYCNVRSPGR-UHFFFAOYSA-N SGWAPYCNVRSPGR Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435712 CCMSLIB00013018976 51315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.821369 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51315 1 Capsaicin ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 306.206 305.199 1 COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ YKPUWZUDDOIDPM-SOFGYWHQSA-N 1 Positive MSNLIB-POSITIVE 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013018976 CCMSLIB00010122665 4322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.821318 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4322 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122665 28037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.821318 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28037 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00012079088 20940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20940 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 20968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20968 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21076 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21179 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21002 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21080 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 20964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20964 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21046 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21176 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21189 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21024 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 20920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20920 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 20944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20944 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21020 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21186 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21166 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 20998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20998 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21102 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21120 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21042 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21124 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21169 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 20916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20916 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821284 1.96378 12.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21098 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00010122665 66065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821269 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66065 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00006679256 32094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.821206 5.56244 6.0 0.0010070801 181.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32094 1 CIS-CAFFEIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037432 M+H 181.05 0.0 1 C1=C(/C=C/C(=O)O)C=C(C(=C1)O)O """InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+""" 3 positive MONA 181.05 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H8O4 QAIPRVGONGVQAS-DUXPYHPUSA-N QAIPRVGONGVQAS Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679256 CCMSLIB00010113456 55714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.821183 3.71334 9.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55714 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00006583646 25984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821118 2.09663 14.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25984 1 Ala-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23+,24-,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-WQTDFUNPSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583646 CCMSLIB00006582275 35286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821099 0.0 18.0 0.0 523.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35286 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582275 CCMSLIB00006582275 35237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.821099 0.0 18.0 0.0 523.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35237 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582275 CCMSLIB00011432657 83848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.821074 1.87298 13.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83848 1 Lys-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-12-27(35)32-25(28(36)37)6-4-5-15-31)22-10-11-23-21-9-8-19-16-20(33)13-14-29(19,2)24(21)17-26(34)30(22,23)3/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 NQGPNQJTMGFHLB-DTHHIQQKSA-N NQGPNQJTMGFHLB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432657 CCMSLIB00010010612 41981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.821069 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41981 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00010010612 67748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.821069 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67748 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00013641408 52147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.821038 6.53939 7.0 0.0029907227 457.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52147 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00013641408 74063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.821038 6.53939 7.0 0.0029907227 457.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74063 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00013583465 66401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.821033 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66401 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013583465 66548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.821033 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66548 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00005463909 26843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.820983 0.0 13.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26843 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00011436162 4125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.820901 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4125 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 3795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.820901 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3795 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 4079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.820901 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4079 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011432654 83839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.820883 0.0 7.0 0.0 528.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83839 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 528.366 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.366 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432654 CCMSLIB00011432654 83830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.820883 0.0 7.0 0.0 528.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83830 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 528.366 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.366 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432654 CCMSLIB00011432654 83863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.820883 0.0 7.0 0.0 528.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83863 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 528.366 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.366 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432654 CCMSLIB00000567923 11169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.820877 0.0 9.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_11169 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00003139724 40818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.820876 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40818 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00003139724 61713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.820876 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61713 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00013576260 43571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.820837 0.0 8.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43571 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00003136870 22432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.820823 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22432 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 22436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.820823 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22436 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00016339611 62379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.820814 3.91616 12.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62379 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 62370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.820814 3.91616 12.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62370 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 62356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.820814 3.91616 12.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62356 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00003135413 24334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.820813 3.23514 12.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24334 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00016338943 74703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.820805 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74703 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 51835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.820805 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51835 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 75147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.820805 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75147 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 51583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.820805 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51583 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 52313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.820805 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52313 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 74510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.820805 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74510 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 51471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.820805 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51471 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 74348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.820805 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74348 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00010120210 66097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.820771 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66097 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00006582476 56026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.820755 0.0 13.0 0.0 549.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56026 1 Arg-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-QCFKXZTJSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582476 CCMSLIB00006582476 56733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.820755 0.0 13.0 0.0 549.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56733 1 Arg-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-QCFKXZTJSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582476 CCMSLIB00011432747 9096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.820572 1.86246 14.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9096 1 Met-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432747 CCMSLIB00016341888 18099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.82055 1.88181 9.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18099 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00006582586 830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.82048 1.6598 7.0 0.0009765625 588.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_830 1 Citrulline-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 588.362 565.373 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-23(35)33-22(27(38)39)5-4-14-32-28(31)40)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(34)15-21(30)25(36)26(24)37/h16-22,24-26,34,36-37H,4-15H2,1-3H3,(H,33,35)(H,38,39)(H3,31,32,40)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,29-,30-/m1/s1 2 Positive BILELIB19 588.362 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-XQSHNEQLSA-N DEGZERHELDWHIJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582586 CCMSLIB00005464547 56752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.820364 0.0 11.0 0.0 414.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56752 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 414.3 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464547 CCMSLIB00000567923 87433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.820311 3.47226 10.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87433 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00016212235 9281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.820308 0.0 6.0 0.0 437.073 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_9281 1 p-toluic-acid_2-iodo-benzoic-acid_putrescine [CCS=188.3411865234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 437.073 436.065 1 Cc1ccc(C(=O)NCCCCNC(=O)c2ccccc2I)cc1 InChI=1S/C19H21IN2O2/c1-14-8-10-15(11-9-14)18(23)21-12-4-5-13-22-19(24)16-6-2-3-7-17(16)20/h2-3,6-11H,4-5,12-13H2,1H3,(H,21,23)(H,22,24) 1 Positive GNPS-ION-MOBILITY-LIBRARY 437.073 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H21IN2O2 BGLVLZFWIOGRFV-UHFFFAOYSA-N BGLVLZFWIOGRFV Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212235 CCMSLIB00005465223 62173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.820253 2.10531 11.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62173 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00005467951 49084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.820206 1.98876 14.0 0.0010070801 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49084 1 Leucine conjugated chenodeoxycholic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 506.385 0.0 1 C[CH](CCC(N[CH](CC(C)C)C(O)=O)=O)[CH]1CC[C]2([H])[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3CC[C]21C InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-26(34)9-6-18(3)21-7-8-22-27-23(11-13-30(21,22)5)29(4)12-10-20(32)15-19(29)16-25(27)33/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36) 3 Positive GNPS-LIBRARY 506.385 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H51NO5 BAOWHAJSJGJSBV-UHFFFAOYSA-N BAOWHAJSJGJSBV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467951 CCMSLIB00010111331 19240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.820184 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19240 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00016341804 77339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.820153 2.02886 16.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77339 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 77317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.820153 2.02886 16.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77317 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 77307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.820153 2.02886 16.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77307 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00005467944 22103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.820021 0.0 13.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22103 1 Lysine conjugated cholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 537.39 0.0 1 C[CH](CCC(NC(CCCCN)C(O)=O)=O)[CH]1CC[CH]2[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38) 3 Positive GNPS-LIBRARY 537.39 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H52N2O6 FTOTVNJFGHCOCZ-UHFFFAOYSA-N FTOTVNJFGHCOCZ Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467944 CCMSLIB00012079086 19845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819986 3.93104 12.0 0.0020141602 512.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19845 1 tyraminodeoxycholic acid (tyramine-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079086 CCMSLIB00006582266 67861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819981 0.0 11.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67861 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582266 CCMSLIB00006582266 67846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819981 0.0 11.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67846 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582266 CCMSLIB00016339579 34045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819971 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34045 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 33365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819971 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33365 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 45233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.819971 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45233 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 44901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.819971 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44901 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 45028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.819971 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45028 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 44870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.819971 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44870 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 34502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819971 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34502 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 34332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819971 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34332 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 34096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819971 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34096 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00011436162 51116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819941 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51116 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 51417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819941 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51417 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 51449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819941 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51449 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00003136765 71911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.819921 0.0 11.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71911 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00011436162 34638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819896 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34638 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 34234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819896 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34234 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 34588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819896 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34588 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00006680044 8602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819871 0.0 12.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8602 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00016339552 17801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819847 0.0 7.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17801 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 17843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819847 0.0 7.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17843 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 17746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819847 0.0 7.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17746 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 18052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819847 0.0 7.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18052 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 17588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819847 0.0 7.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17588 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 17825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819847 0.0 7.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17825 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 80473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.819847 0.0 7.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80473 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 19191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819847 0.0 7.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19191 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 19261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819847 0.0 7.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19261 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 17367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819847 0.0 7.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17367 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 17450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819847 0.0 7.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17450 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00016339552 17967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819847 0.0 7.0 0.0 240.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17967 1 Candidate Histidine-C5:0 (delta mass:84.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 240.134 240.134 0 CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H17N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h6-7,9H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 240.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H17N3O3 BRUHBTCDONOARU-UHFFFAOYSA-N BRUHBTCDONOARU Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339552 CCMSLIB00010103070 32263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.819845 0.0 12.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32263 1 Glycocholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 448.306 0.0 1 C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 Positive BERKELEY-LAB 448.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103070 CCMSLIB00011432473 9148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819844 0.0 13.0 0.0 477.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9148 1 Cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 477.405 476.398 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O3/c1-19(7-10-26(34)31-16-6-4-5-15-30)22-8-9-23-27-24(12-14-29(22,23)3)28(2)13-11-21(32)17-20(28)18-25(27)33/h19-25,27,32-33H,4-18,30H2,1-3H3,(H,31,34)/t19-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1 1 Positive BILELIB19 477.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O3 QXCOJCIHBRJWEX-NKRMQULXSA-N QXCOJCIHBRJWEX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432473 CCMSLIB00013641464 29532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819823 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29532 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 29588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819823 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29588 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 47191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819823 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47191 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 47217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819823 0.0 7.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47217 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00005465556 8281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.81981 0.0 14.0 0.0 482.293 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8281 1 """2-((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 482.293 499.297 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1""" 1 Positive BILELIB19 482.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465556 CCMSLIB00011436162 32800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819769 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32800 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 32763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819769 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32763 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 32515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819769 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32515 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00006582245 399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819735 2.1123 14.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_399 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00011432615 35825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819729 1.86953 7.0 0.0009765625 522.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35825 1 Phe-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432615 CCMSLIB00005463880 3107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819714 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3107 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00005463880 3235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819714 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3235 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00006582498 56798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.819675 1.86246 10.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56798 1 Met-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582498 CCMSLIB00006582498 55949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819675 1.86246 10.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55949 1 Met-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582498 CCMSLIB00006582498 56106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819675 1.86246 10.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56106 1 Met-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582498 CCMSLIB00006582498 56686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.819675 1.86246 10.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56686 1 Met-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582498 CCMSLIB00006452087 4786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819659 96.74586 6.0 0.018005371 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4786 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00013640956 23543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819651 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23543 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 23545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819651 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23545 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006581974 87109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.819646 0.0 16.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87109 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00010124781 43270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819625 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43270 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124781 CCMSLIB00006582283 23502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819596 2.04167 11.0 0.0009765625 478.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23502 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582283 CCMSLIB00010111331 85663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.81958 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85663 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00006582425 21981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.81957 3.65955 15.0 0.0020141602 550.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21981 1 Citrulline-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 550.385 549.378 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O6/c1-17(6-9-26(36)33-24(27(37)38)5-4-14-32-28(31)39)20-7-8-21-19-16-25(35)23-15-18(34)10-12-30(23,3)22(19)11-13-29(20,21)2/h17-25,34-35H,4-16H2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,29-,30-/m1/s1 2 Positive BILELIB19 550.385 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O6 XVGGCTBKQGRTJH-YMHWRCFMSA-N XVGGCTBKQGRTJH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582425 CCMSLIB00013576230 65906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.819564 1.63871 8.0 0.0010375977 633.179 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65906 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576230 CCMSLIB00013640798 86797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.819564 3.72708 6.0 0.0010070801 270.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86797 1 3-hydroxydecanoyl 2-aminopentanoic acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 270.206 287.21 1 CCCCCCCC(O)CC(=O)N[C@@H](CCC)C(=O)O """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1""" """InChI=1S/C15H29NO4/c1-3-5-6-7-8-10-12(17)11-14(18)16-13(9-4-2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12?,13-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 270.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H29NO4 ALVDMRZNDPOKHK-ABLWVSNPSA-N ALVDMRZNDPOKHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640798 CCMSLIB00006582117 21911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.81955 4.29062 13.0 0.0019836426 462.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21911 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582117 CCMSLIB00013576291 56400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819547 0.0 8.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56400 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005720581 18564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819518 2.57378 6.0 0.0010070801 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18564 1 BIS(2-ETHYLHEXYL)PHTHALATE ESI qTof Commercial Andrew D. Patterson Philip Smith [M+H]+ 391.285 390.277 1 117-81-7 8343 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 1 Positive PSU-MSMLS 391.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720581 CCMSLIB00005464798 63395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819503 0.0 13.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63395 1 """(R)-4-((3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C[C@@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-PLYQRAMGSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464798 CCMSLIB00012971647 61949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.819326 0.0 6.0 0.0 179.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61949 1 1-(4-Hydroxyphenyl)piperazine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 179.118 178.111 1 Oc1ccc(N2CCNCC2)cc1 InChI=1S/C10H14N2O/c13-10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11,13H,5-8H2 GPEOAEVZTOQXLG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 179.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2O GPEOAEVZTOQXLG-UHFFFAOYSA-N GPEOAEVZTOQXLG Organoheterocyclic compounds Diazinanes Piperazines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012971647 CCMSLIB00012818842 86794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.819249 0.0 7.0 0.0 254.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86794 1 AKOS026375796 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 254.119 253.111 1 Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1 InChI=1S/C13H16FNO3/c1-8-6-9(14)4-5-10(8)11(16)15-7-13(2,3)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18) JVYSONNVMBHRFL-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 254.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16FNO3 JVYSONNVMBHRFL-UHFFFAOYSA-N JVYSONNVMBHRFL Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012818842 CCMSLIB00003136870 61438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819207 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61438 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 63326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.819207 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63326 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 61434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819207 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61434 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136779 31002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819197 2.69797 11.0 0.0010070801 373.272 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31002 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-2H2O 373.273 408.288 1 81254 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136779 CCMSLIB00013015818 25912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819176 0.0 9.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25912 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00011432560 62730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819156 1.58185 9.0 0.0009765625 617.357 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62730 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 617.356 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 617.356 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432560 CCMSLIB00011435145 74197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819071 0.0 8.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74197 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 73916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819071 0.0 8.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73916 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 52354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.819071 0.0 8.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52354 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 52230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.819071 0.0 8.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52230 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 52058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.819071 0.0 8.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52058 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 74415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.819071 0.0 8.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74415 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00006582703 441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.819011 5.55533 13.0 0.0029907227 538.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_441 1 Phe-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-CIBYOIBHSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582703 CCMSLIB00010108683 25132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819004 14.00853 14.0 0.005004883 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25132 1 Arachidic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+2Na 357.274 0.0 1 CCCCCCCCCCCCCCCCCCCC(=O)O """InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)""" 3 Positive BERKELEY-LAB 357.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H40O2 VKOBVWXKNCXXDE-UHFFFAOYSA-N VKOBVWXKNCXXDE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108683 CCMSLIB00010108683 24993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.819004 14.00853 14.0 0.005004883 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24993 1 Arachidic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+2Na 357.274 0.0 1 CCCCCCCCCCCCCCCCCCCC(=O)O """InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)""" 3 Positive BERKELEY-LAB 357.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H40O2 VKOBVWXKNCXXDE-UHFFFAOYSA-N VKOBVWXKNCXXDE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108683 CCMSLIB00010109926 84745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.818996 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84745 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00013640956 44383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818973 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44383 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 44384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818973 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44384 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00016346990 87339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.818947 16.17954 6.0 0.0039978027 247.094 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87339 1 Homocysteine thiolactone_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.09 246.083 1 Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:748 O=C1SCC[C@@H]1NCc1c[nH]c2ccccc12 InChI=1S/C13H14N2OS/c16-13-12(5-6-17-13)15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,12,14-15H,5-6,8H2/t12-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2OS BNVZLBZBVRCQOF-LBPRGKRZSA-N BNVZLBZBVRCQOF Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346990 CCMSLIB00016346990 81465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.818947 16.17954 6.0 0.0039978027 247.094 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81465 1 Homocysteine thiolactone_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.09 246.083 1 Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:748 O=C1SCC[C@@H]1NCc1c[nH]c2ccccc12 InChI=1S/C13H14N2OS/c16-13-12(5-6-17-13)15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,12,14-15H,5-6,8H2/t12-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2OS BNVZLBZBVRCQOF-LBPRGKRZSA-N BNVZLBZBVRCQOF Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346990 CCMSLIB00005435524 40823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.818881 2.24641 14.0 0.0010070801 448.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40823 1 glycohyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 32747-08-03 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435524 CCMSLIB00016211594 53178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.818824 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53178 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005726170 45882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818814 2.71211 6.0 0.0010070801 371.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45882 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726170 CCMSLIB00005726170 38164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.818814 2.71211 6.0 0.0010070801 371.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38164 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726170 CCMSLIB00005726170 38123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.818814 2.71211 6.0 0.0010070801 371.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38123 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726170 CCMSLIB00005726170 45485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818814 2.71211 6.0 0.0010070801 371.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_45485 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726170 CCMSLIB00005726170 46642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818814 2.71211 6.0 0.0010070801 371.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46642 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726170 CCMSLIB00005726170 46579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818814 2.71211 6.0 0.0010070801 371.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46579 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726170 CCMSLIB00005464934 4970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818804 0.0 15.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4970 1 """(4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464934 CCMSLIB00004720856 23910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.81878 0.0 7.0 0.0 369.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23910 1 Curcumin ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027275 [M+H]+ 369.133 0.0 1 COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 3 positive MONA 369.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720856 CCMSLIB00003139108 20058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.818753 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20058 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 19988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.818753 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19988 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.818753 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20178 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 19696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.818753 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19696 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.818753 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20155 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 19654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.818753 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19654 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 19602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.818753 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19602 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.818753 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20095 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.818753 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20096 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 19600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.818753 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19600 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.818753 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20121 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 19734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.818753 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19734 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 19721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.818753 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19721 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00005465139 17358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818724 0.0 14.0 0.0 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17358 1 """(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.268 406.272 1 O[C@H]1CC[C@@]2(C)[C@H](C[C@H](O)[C@]([C@H]3[C@@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC3)([H])[C@@H]2CC4=O)C1 """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.268 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-BENKZWDNSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465139 CCMSLIB00003136426 56848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.818633 0.0 7.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56848 1 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 263.237 0.0 1 2420566 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136426 CCMSLIB00005464668 44584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818628 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44584 1 """(4R)-4-((5S,7R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)CCCC2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-QLEQUTGBSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464668 CCMSLIB00006114412 59155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.818624 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59155 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582458 35709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818623 0.0 11.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35709 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582458 CCMSLIB00006582458 35714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818623 0.0 11.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35714 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582458 CCMSLIB00006582458 35696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818623 0.0 11.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35696 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582458 CCMSLIB00010120210 23494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818586 2.57378 14.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23494 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00006679326 65606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.818577 0.0 7.0 0.0 175.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65606 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00006377855 44223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.818533 3.22245 8.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44223 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377855 CCMSLIB00010123244 2127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.818458 0.0 13.0 0.0 506.28 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2127 1 Candidate sulfated cholic acid LC-ESI qTof Lysate Dorrestein Dorrestein M+H 506.28 0.0 1 3 Positive GNPS-LIBRARY 506.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123244 CCMSLIB00016212118 65295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.818426 0.0 10.0 0.0 325.271 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65295 1 1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_spermine [CCS=181.5366668701172] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 325.271 324.263 1 Cc1cc(C(=O)NCCCNCCCCNCCCN)nn1C InChI=1S/C16H32N6O/c1-14-13-15(21-22(14)2)16(23)20-12-6-11-19-9-4-3-8-18-10-5-7-17/h13,18-19H,3-12,17H2,1-2H3,(H,20,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 325.271 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32N6O BOBZVEYQRQQHTC-UHFFFAOYSA-N BOBZVEYQRQQHTC Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212118 CCMSLIB00005465556 40090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.818385 0.0 14.0 0.0 482.293 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40090 1 """2-((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 482.293 499.297 1 [H][C@@]12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1""" 1 Positive BILELIB19 482.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465556 CCMSLIB00003135514 5456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.81835 0.0 9.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5456 1 Spectral Match to Adenosine 5'-monophosphate from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M+Na 370.052 0.0 1 61198 3 Positive GNPS-NIST14-MATCHES 370.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135514 CCMSLIB00005768427 23187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818307 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23187 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00003135625 51031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.818219 3.45973 6.0 0.0010070801 291.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51031 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006582247 23517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818211 0.0 11.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23517 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582247 CCMSLIB00011432512 37068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818158 2.05379 11.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37068 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 490.352 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432512 CCMSLIB00006679997 85057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.818135 0.0 9.0 0.0 281.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85057 1 ASP-PHE ESI Orbitrap isolated MoNA MoNA:MoNA038862 M+H 281.113 0.0 1 C1=CC=C(C=C1)C[C@@H](C(=O)O)/N=C(/[C@H](CC(=O)O)N)\O """InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1""" 3 positive MONA 281.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H16N2O5 YZQCXOFQZKCETR-UWVGGRQHSA-N YZQCXOFQZKCETR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679997 CCMSLIB00016339579 75508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818116 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75508 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 75821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.818116 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75821 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 75889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818116 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75889 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 76014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.818116 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76014 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 75651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.818116 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75651 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 75677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.818116 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75677 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 75684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818116 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75684 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 75203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818116 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75203 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 75247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818116 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75247 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00006114412 78709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.818105 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78709 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582266 67860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818068 0.0 12.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67860 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582266 CCMSLIB00006582266 67845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.818068 0.0 12.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67845 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582266 CCMSLIB00003139724 58590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.81806 0.0 6.0 0.0 195.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58590 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00011435526 46263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.818051 0.0 6.0 0.0 427.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46263 1 tryptamine-C18:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 427.368 426.361 1 CCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 427.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N AIIVCXFBTONHDU Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435526 CCMSLIB00005464535 22676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.817978 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22676 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00011436162 82609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817976 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82609 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 82990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817976 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82990 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 82955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817976 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82955 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00010108683 21907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.817972 14.00853 14.0 0.005004883 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21907 1 Arachidic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+2Na 357.274 0.0 1 CCCCCCCCCCCCCCCCCCCC(=O)O """InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)""" 3 Positive BERKELEY-LAB 357.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H40O2 VKOBVWXKNCXXDE-UHFFFAOYSA-N VKOBVWXKNCXXDE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108683 CCMSLIB00005464979 36138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.817918 2.58687 14.0 0.0010070801 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36138 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00010122665 20065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.817902 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20065 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010122665 70057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817892 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70057 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00005465339 65516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.817883 0.0 14.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65516 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00005435524 38182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.817784 2.24641 13.0 0.0010070801 448.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38182 1 glycohyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 32747-08-03 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435524 CCMSLIB00011432464 33201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.817769 1.82044 17.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33201 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00005464535 49933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.817769 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49933 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005465750 10220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817717 0.0 14.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10220 1 """(R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465750 CCMSLIB00006583668 16365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817653 3.63471 16.0 0.001953125 537.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16365 1 Gln-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-UUPIKFERSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583668 CCMSLIB00003139945 18565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.817629 0.0 12.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18565 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00010081151 85694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.81762 4.98193 8.0 0.0040283203 808.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85694 1 PC(18:1/20:4); [M+H]+ C46H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 808.586 0.0 1 1 Positive PNNL-LIPIDS-POSITIVE 808.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081151 CCMSLIB00010081151 85695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.81762 4.98193 8.0 0.0040283203 808.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85695 1 PC(18:1/20:4); [M+H]+ C46H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 808.586 0.0 1 1 Positive PNNL-LIPIDS-POSITIVE 808.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081151 CCMSLIB00010081151 85696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.81762 4.98193 8.0 0.0040283203 808.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85696 1 PC(18:1/20:4); [M+H]+ C46H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 808.586 0.0 1 1 Positive PNNL-LIPIDS-POSITIVE 808.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081151 CCMSLIB00010081151 85697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.81762 4.98193 8.0 0.0040283203 808.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85697 1 PC(18:1/20:4); [M+H]+ C46H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 808.586 0.0 1 1 Positive PNNL-LIPIDS-POSITIVE 808.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081151 CCMSLIB00010081151 85693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.81762 4.98193 8.0 0.0040283203 808.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85693 1 PC(18:1/20:4); [M+H]+ C46H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 808.586 0.0 1 1 Positive PNNL-LIPIDS-POSITIVE 808.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081151 CCMSLIB00010081151 85692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.81762 4.98193 8.0 0.0040283203 808.582 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85692 1 PC(18:1/20:4); [M+H]+ C46H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 808.586 0.0 1 1 Positive PNNL-LIPIDS-POSITIVE 808.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081151 CCMSLIB00013640868 60663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60663 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 60672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60672 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 61086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61086 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 60880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60880 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 20682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20682 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 60934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60934 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 60784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60784 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 20869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20869 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 60918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60918 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 20882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20882 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 61123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61123 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 60893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60893 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 60701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60701 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 60743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60743 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 60612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60612 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 61088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61088 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 20762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20762 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 20770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20770 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 20724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20724 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 20702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20702 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 60728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60728 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 60872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60872 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00013640868 60974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817611 4.95593 9.0 0.0009918213 200.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60974 1 3-hydroxypentanoyl 5-aminovaleric acid [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 200.128 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 200.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640868 CCMSLIB00005464808 66820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817582 2.52178 13.0 0.0009765625 387.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66820 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00005768427 86173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.817579 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86173 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00005465223 74205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.817531 2.10531 13.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74205 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00005464742 36130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.817512 2.68348 12.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36130 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00005464742 36326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.817512 2.68348 12.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36326 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00016341888 26069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.817481 1.88181 9.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26069 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00006582645 6578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.817441 1.9865 12.0 0.0010375977 522.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6578 1 Met-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.324 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 522.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-HLCSIKPNSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582645 CCMSLIB00006582645 79645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.817441 1.9865 12.0 0.0010375977 522.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79645 1 Met-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.324 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 522.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-HLCSIKPNSA-N DOWPANWFAGXAOP Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582645 CCMSLIB00005464864 66101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.817422 0.0 13.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66101 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464864 CCMSLIB00006584842 6850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.817409 3.86329 13.0 0.0020141602 521.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6850 1 Gln-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584842 CCMSLIB00006582006 33198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817367 38.3063 15.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33198 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582006 CCMSLIB00006581917 53551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817331 0.0 15.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53551 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00006582282 33009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817288 38.3063 16.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33009 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00006582287 56041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817225 2.04553 12.0 0.0010070801 492.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56041 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00006582287 56179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817225 2.04553 12.0 0.0010070801 492.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56179 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00006582287 56747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.817225 2.04553 12.0 0.0010070801 492.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56747 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00006582287 56038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817225 2.04553 12.0 0.0010070801 492.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56038 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00006582287 56745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.817225 2.04553 12.0 0.0010070801 492.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56745 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00011434798 19335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.817217 0.0 8.0 0.0 274.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19335 1 Citrulline-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 274.176 273.169 1 CCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C12H23N3O4/c1-2-3-4-7-10(16)15-9(11(17)18)6-5-8-14-12(13)19/h9H,2-8H2,1H3,(H,15,16)(H,17,18)(H3,13,14,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 274.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23N3O4 DFSQCMXWJPOBKM-UHFFFAOYSA-N DFSQCMXWJPOBKM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434798 CCMSLIB00011434798 19319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.817217 0.0 8.0 0.0 274.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19319 1 Citrulline-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 274.176 273.169 1 CCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C12H23N3O4/c1-2-3-4-7-10(16)15-9(11(17)18)6-5-8-14-12(13)19/h9H,2-8H2,1H3,(H,15,16)(H,17,18)(H3,13,14,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 274.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23N3O4 DFSQCMXWJPOBKM-UHFFFAOYSA-N DFSQCMXWJPOBKM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434798 CCMSLIB00011434798 19386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.817217 0.0 8.0 0.0 274.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19386 1 Citrulline-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 274.176 273.169 1 CCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C12H23N3O4/c1-2-3-4-7-10(16)15-9(11(17)18)6-5-8-14-12(13)19/h9H,2-8H2,1H3,(H,15,16)(H,17,18)(H3,13,14,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 274.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23N3O4 DFSQCMXWJPOBKM-UHFFFAOYSA-N DFSQCMXWJPOBKM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434798 CCMSLIB00003136870 1655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817203 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1655 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 1651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.817203 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1651 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006583997 48723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.817019 0.0 17.0 0.0 472.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48723 1 Val-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 472.342 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583997 CCMSLIB00006582673 17394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.81685 1.79081 7.0 0.0009765625 545.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17394 1 Asn-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 545.32 522.331 1 C[C@H](CCC(N[C@@H](CC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-22(33)30-20(26(36)37)13-21(29)32)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(31)12-19(28)24(34)25(23)35/h14-20,23-25,31,34-35H,4-13H2,1-3H3,(H2,29,32)(H,30,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 545.32 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 JVDVCLCRKQQOHZ-PYAHDWKPSA-N JVDVCLCRKQQOHZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582673 CCMSLIB00011432739 63989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816841 1.87298 7.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63989 1 Lys-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432739 CCMSLIB00006582337 21930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.816812 2.06749 10.0 0.0009765625 472.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21930 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582337 CCMSLIB00006582354 60738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816808 0.0 13.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60738 1 Val-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-VBPAPOGFSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582354 CCMSLIB00006679658 68232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816804 0.0 6.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68232 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 68254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816804 0.0 6.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68254 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 68268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816804 0.0 6.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68268 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00005464868 65824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.816768 0.0 13.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65824 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-NSYKHXCCSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464868 CCMSLIB00005464726 41828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816738 2.40949 15.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41828 1 """methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 C[C@@H]([C@H]1CC[C@]2(O)[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-15(5-6-21(28)30-4)18-9-12-25(29)22-19(8-11-24(18,25)3)23(2)10-7-17(26)13-16(23)14-20(22)27/h15-20,22,26-27,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,22+,23+,24-,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 BBQNKFCDPDYHLC-SEYSDJQSSA-N BBQNKFCDPDYHLC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464726 CCMSLIB00006582689 6581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.816652 0.0 13.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6581 1 Ile/Leu-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@@H](C(C)CC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-SVFKDTAFSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582689 CCMSLIB00006582689 79648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816652 0.0 13.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79648 1 Ile/Leu-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@@H](C(C)CC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-SVFKDTAFSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582689 CCMSLIB00006582689 79638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816652 0.0 13.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79638 1 Ile/Leu-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@@H](C(C)CC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-SVFKDTAFSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582689 CCMSLIB00006582689 6572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.816652 0.0 13.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6572 1 Ile/Leu-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@@H](C(C)CC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-SVFKDTAFSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582689 CCMSLIB00005738184 81001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.816648 0.0 9.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81001 1 Massbank:RP017402 Sinapic acid|3,5-dimethoxy-4-hydroxycinnamic acid|3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid ESI qTof Isolated Massbank Massbank M+H 225.076 0.0 1 530-59-6 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O 1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ 3 Positive MASSBANK 225.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738184 CCMSLIB00006582681 18057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816647 1.74593 10.0 0.0009765625 559.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18057 1 Gln-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 559.335 536.346 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 559.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-MWHBGDEASA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582681 CCMSLIB00013583465 4137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816633 0.0 12.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4137 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00005464868 32343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816616 0.0 14.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32343 1 """(R)-4-((3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-NSYKHXCCSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464868 CCMSLIB00006114412 38618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.81657 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38618 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00012176430 4785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.816556 0.0 6.0 0.0 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4785 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00013576260 26825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816547 0.0 7.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26825 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00005463904 55928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.816528 0.0 12.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55928 1 CHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 391.284 408.288 1 81-25-4 221493.0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463904 CCMSLIB00011436162 24974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.816513 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24974 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 25302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.816513 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25302 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 25262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.816513 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25262 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00005465339 69142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816498 0.0 16.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69142 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00003135413 83652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.816475 3.23514 12.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83652 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00006452087 41734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.816453 96.74586 6.0 0.018005371 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41734 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00003136870 80226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816437 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80226 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 80231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816437 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80231 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005768427 66376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816436 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66376 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00016341133 4234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.816428 0.0 9.0 0.0 423.338 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4234 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 4344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.816428 0.0 9.0 0.0 423.338 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4344 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 4827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.816428 0.0 9.0 0.0 423.338 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4827 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00003135413 82830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816412 3.23514 12.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82830 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00005464840 19780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.816401 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19780 1 """(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-UPSXFCICSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464840 CCMSLIB00005464840 19946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.816401 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19946 1 """(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-UPSXFCICSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464840 CCMSLIB00003136083 51326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.81638 5.50058 6.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51326 1 Spectral Match to D-Sorbitol from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 183.086 182.079 1 50704 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 3 Positive GNPS-NIST14-MATCHES 183.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136083 CCMSLIB00010111331 44582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816316 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44582 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00006581984 23547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.816267 3.49187 8.0 0.001953125 559.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23547 1 Gln-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 559.335 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 559.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 CNGHUSPOYWEVTQ-OWWNDVJESA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581984 CCMSLIB00006582274 43059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.816252 0.0 6.0 0.0 562.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43059 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 562.317 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 562.317 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582274 CCMSLIB00016341753 28370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.816246 3.88689 9.0 0.0019836426 510.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28370 1 Threonine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 510.342 509.335 1 3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1252 CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C28H47NO7/c1-14(5-8-23(33)34)18-6-7-19-24-20(13-22(32)28(18,19)4)27(3)10-9-17(11-16(27)12-21(24)31)29-25(15(2)30)26(35)36/h14-22,24-25,29-32H,5-13H2,1-4H3,(H,33,34)(H,35,36)/t14-,15?,16+,17?,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 510.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO7 QQZYYPBDAHLGIM-UIKORARCSA-N QQZYYPBDAHLGIM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341753 CCMSLIB00003136615 27999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.816198 2.83475 14.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27999 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-3H2O 355.263 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00013640956 10582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.816197 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10582 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 10578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.816197 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10578 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00011432661 37075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.81608 0.0 13.0 0.0 521.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37075 1 Lys-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-12-27(35)32-25(28(36)37)6-4-5-15-31)22-10-11-23-21-9-8-19-16-20(33)13-14-29(19,2)24(21)17-26(34)30(22,23)3/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 NQGPNQJTMGFHLB-DTHHIQQKSA-N NQGPNQJTMGFHLB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432661 CCMSLIB00006582295 79808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.816066 2.05379 16.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79808 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582295 CCMSLIB00013940615 8101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.816054 3.82575 7.0 0.0010070801 263.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8101 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00005464535 85049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.816044 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85049 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00010119821 7312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.815937 10.9192 8.0 0.0019989014 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7312 1 pimelic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 183.063 0.0 1 O=C(O)CCCCCC(=O)O """InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)""" 3 Positive BERKELEY-LAB 183.063 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H12O4 WLJVNTCWHIRURA-UHFFFAOYSA-N WLJVNTCWHIRURA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119821 CCMSLIB00006114412 64909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.815933 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64909 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016357457 56546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815909 0.0 13.0 0.0 593.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56546 1 2-Aminoadipic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 593.379 592.372 1 3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1696 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H52N2O8/c1-18(7-10-26(36)33-17-28(39)40)21-8-9-22-29-23(12-14-32(21,22)3)31(2)13-11-20(15-19(31)16-25(29)35)34-24(30(41)42)5-4-6-27(37)38/h18-25,29,34-35H,4-17H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19+,20?,21-,22+,23+,24?,25-,29+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 593.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H52N2O8 VZTDCIMXBBPYFQ-KHQOOGCVSA-N VZTDCIMXBBPYFQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357457 CCMSLIB00016357457 56553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815909 0.0 13.0 0.0 593.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56553 1 2-Aminoadipic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 593.379 592.372 1 3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1696 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H52N2O8/c1-18(7-10-26(36)33-17-28(39)40)21-8-9-22-29-23(12-14-32(21,22)3)31(2)13-11-20(15-19(31)16-25(29)35)34-24(30(41)42)5-4-6-27(37)38/h18-25,29,34-35H,4-17H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19+,20?,21-,22+,23+,24?,25-,29+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 593.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H52N2O8 VZTDCIMXBBPYFQ-KHQOOGCVSA-N VZTDCIMXBBPYFQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357457 CCMSLIB00003135625 85410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.815898 0.0 7.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85410 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003136870 505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.815882 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_505 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.815882 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_503 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013576644 2042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.815746 0.0 6.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2042 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00006582386 2887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.815743 1.86246 16.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2887 1 Met-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-10-26(33)30-24(27(34)35)12-14-36-4)21-8-9-22-20-7-6-18-15-19(31)11-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S LKUHGQIXJRDHNR-LSFYHZGBSA-N LKUHGQIXJRDHNR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582386 CCMSLIB00011432712 35807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.815723 3.74134 9.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35807 1 Tyr-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-30(38)34-28(31(39)40)16-20-5-7-21(35)8-6-20)24-9-10-25-23-18-29(37)27-17-22(36)12-14-33(27,3)26(23)13-15-32(24,25)2/h5-8,19,22-29,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,22-,23+,24-,25+,26+,27+,28+,29+,32-,33-/m1/s1 1 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 JCVJAOJXYPLYNK-FWTLTIHGSA-N JCVJAOJXYPLYNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432712 CCMSLIB00006114412 19934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19934 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20116 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 15075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_15075 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19788 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19651 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20069 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19599 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19997 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19887 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20103 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19669 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19827 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19784 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20151 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19515 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19614 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 19842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19842 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 20120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.815683 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20120 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006114412 17852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.815569 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_17852 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005464535 23193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.815567 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23193 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582714 19303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.815557 4.09107 9.0 0.0020141602 492.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19303 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582714 CCMSLIB00016341908 24168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.815513 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24168 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 24098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.815513 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24098 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 24159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.815513 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24159 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00005465339 65838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8155 0.0 15.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65838 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00003135413 22237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.815485 3.23514 12.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22237 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00006582701 84328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.815418 1.8659 17.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84328 1 Ornithine-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@@H](CCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-ZAQPMLJDSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582701 CCMSLIB00006582701 84370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.815418 1.8659 17.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84370 1 Ornithine-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@@H](CCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-ZAQPMLJDSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582701 CCMSLIB00010120210 1513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.815412 0.0 14.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1513 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00005435532 56717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.81527 2.31871 10.0 0.0010070801 434.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56717 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00005435532 56000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.81527 2.31871 10.0 0.0010070801 434.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56000 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00016341888 820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.815266 0.0 10.0 0.0 551.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_820 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00005464408 2304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.815241 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2304 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00006582230 29310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.815153 0.0 10.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29310 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582230 CCMSLIB00006582230 29311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.815153 0.0 10.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29311 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582230 CCMSLIB00006582230 29312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.815153 0.0 10.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29312 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582230 CCMSLIB00011432554 62723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.815152 3.74134 11.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62723 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432554 CCMSLIB00006582245 34898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.815027 2.1123 12.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34898 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00013576350 37785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.814962 0.0 9.0 0.0 989.418 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37785 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00013576260 17355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.814905 4.61517 7.0 0.0010070801 218.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17355 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00011435316 51687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.81488 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51687 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 51756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.81488 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51756 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 51814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.81488 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51814 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 74877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.81488 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74877 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 74690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.81488 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74690 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 75101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.81488 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75101 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 74685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.81488 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74685 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 74996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.81488 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74996 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 75312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.81488 3.37678 7.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75312 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011432542 18049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.814818 1.74582 6.0 0.0009765625 559.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18049 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 559.372 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 559.372 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432542 CCMSLIB00011432648 9098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.814748 1.92871 13.0 0.0009765625 506.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9098 1 Met-DCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-10-26(33)30-24(27(34)35)12-14-36-4)21-8-9-22-20-7-6-18-15-19(31)11-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,25+,28+,29-/m1/s1 1 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S LKUHGQIXJRDHNR-LSFYHZGBSA-N LKUHGQIXJRDHNR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432648 CCMSLIB00011432747 6823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.814726 1.86246 14.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6823 1 Met-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432747 CCMSLIB00013576291 2499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.814624 0.0 8.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2499 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00010112819 24711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.814615 0.0 14.0 0.0 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24711 1 Deoxycholic acid methyl ester CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 389.305 0.0 1 COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 3 Positive BERKELEY-LAB 389.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O4 ZHUOOEGSSFNTNP-UHFFFAOYSA-N ZHUOOEGSSFNTNP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112819 CCMSLIB00005464535 81088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.814604 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81088 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005464535 5356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.814591 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5356 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582282 16552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.814439 38.3063 17.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16552 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00013576660 16800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.814375 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16800 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576660 CCMSLIB00011432473 35831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.814365 0.0 17.0 0.0 477.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35831 1 Cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 477.405 476.398 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O3/c1-19(7-10-26(34)31-16-6-4-5-15-30)22-8-9-23-27-24(12-14-29(22,23)3)28(2)13-11-21(32)17-20(28)18-25(27)33/h19-25,27,32-33H,4-18,30H2,1-3H3,(H,31,34)/t19-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1 1 Positive BILELIB19 477.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O3 QXCOJCIHBRJWEX-NKRMQULXSA-N QXCOJCIHBRJWEX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432473 CCMSLIB00006584411 2896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.814323 0.0 15.0 0.0 472.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2896 1 Pro-DCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1CCCC1C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO5/c1-17(6-11-26(33)30-14-4-5-24(30)27(34)35)21-9-10-22-20-8-7-18-15-19(31)12-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 BHWXBRBFQBOUAF-AHCXIMKTSA-N BHWXBRBFQBOUAF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584411 CCMSLIB00013576563 17138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.814298 0.0 11.0 0.0 279.232 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_17138 1 gamma-Linolenic acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 279.232 278.225 1 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576563 CCMSLIB00016347745 81116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.814268 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81116 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00006583869 63842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.814159 0.0 11.0 0.0 470.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63842 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 470.326 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 470.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583869 CCMSLIB00006583869 14522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.814159 0.0 11.0 0.0 470.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14522 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 470.326 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 470.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583869 CCMSLIB00010124781 4157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.814158 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4157 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124781 CCMSLIB00016341683 78726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.814128 1.73332 6.0 0.0009765625 563.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78726 1 Ac-Lys-OH_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 563.405 562.398 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1350 CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C32H54N2O6/c1-19(8-11-28(37)38)23-9-10-24-29-25(13-15-32(23,24)4)31(3)14-12-22(17-21(31)18-27(29)36)33-16-6-5-7-26(30(39)40)34-20(2)35/h19,21-27,29,33,36H,5-18H2,1-4H3,(H,34,35)(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26+,27-,29+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 563.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H54N2O6 HQPDTQLDJOZSME-KMLBROJNSA-N HQPDTQLDJOZSME Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341683 CCMSLIB00016341683 78733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.814128 1.73332 6.0 0.0009765625 563.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78733 1 Ac-Lys-OH_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 563.405 562.398 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1350 CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C32H54N2O6/c1-19(8-11-28(37)38)23-9-10-24-29-25(13-15-32(23,24)4)31(3)14-12-22(17-21(31)18-27(29)36)33-16-6-5-7-26(30(39)40)34-20(2)35/h19,21-27,29,33,36H,5-18H2,1-4H3,(H,34,35)(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26+,27-,29+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 563.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H54N2O6 HQPDTQLDJOZSME-KMLBROJNSA-N HQPDTQLDJOZSME Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341683 CCMSLIB00006582478 60752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.814126 3.97002 12.0 0.0020141602 507.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60752 1 Asn-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H46N2O6/c1-15(4-7-24(34)30-21(26(35)36)14-23(29)33)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(31)12-16(27)13-22(25)32/h15-22,25,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile acid[Chemical Family] C28H46N2O6 CHFOVLMTXSAFKC-AIWLQGPISA-N CHFOVLMTXSAFKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582478 CCMSLIB00016346990 36175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.814054 64.71816 6.0 0.015991211 247.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36175 1 Homocysteine thiolactone_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.09 246.083 1 Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:748 O=C1SCC[C@@H]1NCc1c[nH]c2ccccc12 InChI=1S/C13H14N2OS/c16-13-12(5-6-17-13)15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,12,14-15H,5-6,8H2/t12-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2OS BNVZLBZBVRCQOF-LBPRGKRZSA-N BNVZLBZBVRCQOF Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346990 CCMSLIB00016346990 12001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.814054 64.71816 6.0 0.015991211 247.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12001 1 Homocysteine thiolactone_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.09 246.083 1 Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:748 O=C1SCC[C@@H]1NCc1c[nH]c2ccccc12 InChI=1S/C13H14N2OS/c16-13-12(5-6-17-13)15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,12,14-15H,5-6,8H2/t12-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2OS BNVZLBZBVRCQOF-LBPRGKRZSA-N BNVZLBZBVRCQOF Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346990 CCMSLIB00016346990 11992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.814054 64.71816 6.0 0.015991211 247.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11992 1 Homocysteine thiolactone_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.09 246.083 1 Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:748 O=C1SCC[C@@H]1NCc1c[nH]c2ccccc12 InChI=1S/C13H14N2OS/c16-13-12(5-6-17-13)15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,12,14-15H,5-6,8H2/t12-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2OS BNVZLBZBVRCQOF-LBPRGKRZSA-N BNVZLBZBVRCQOF Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346990 CCMSLIB00016346990 36168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.814054 64.71816 6.0 0.015991211 247.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36168 1 Homocysteine thiolactone_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.09 246.083 1 Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:748 O=C1SCC[C@@H]1NCc1c[nH]c2ccccc12 InChI=1S/C13H14N2OS/c16-13-12(5-6-17-13)15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,12,14-15H,5-6,8H2/t12-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2OS BNVZLBZBVRCQOF-LBPRGKRZSA-N BNVZLBZBVRCQOF Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346990 CCMSLIB00005787996 63 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.814033 3.84868 14.0 0.0020141602 523.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_63 1 Asparagocholic acid LC-ESI Orbitrap Crude Dorrestein/Boecker lfnothias M+H 523.338 0.0 1 CC(CCC(=O)NC(CC(=O)N)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37) 3 Positive GNPS-LIBRARY 523.338 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H46N2O7 HKYRAGBVPCSLII-UHFFFAOYSA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005787996 CCMSLIB00005464717 63418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.81401 0.0 14.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63418 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464717 CCMSLIB00005464742 24878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813994 0.0 14.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24878 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00005464742 24706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813994 0.0 14.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24706 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00010122665 59148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.813948 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_59148 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00016339579 86754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.813945 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86754 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 86982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.813945 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86982 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 86611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.813945 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86611 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 86395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.813945 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86395 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 86363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.813945 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86363 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 5944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813945 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5944 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 6313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813945 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6313 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 5968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813945 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5968 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 6112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813945 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6112 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00006582021 60733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813893 0.0 17.0 0.0 549.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60733 1 Arg-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-DEGPTPIDSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582021 CCMSLIB00016339579 52713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813887 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52713 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 36128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.813887 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36128 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 52939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813887 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52939 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 36091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.813887 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36091 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 36826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.813887 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36826 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 52692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813887 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52692 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 36384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.813887 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36384 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 36280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.813887 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36280 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 52804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813887 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52804 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00010124781 84543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.813868 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84543 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124781 CCMSLIB00016339100 19101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19101 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 18712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18712 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 80199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80199 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 80110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80110 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 80420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80420 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 80008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80008 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 80061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80061 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 80454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80454 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 18807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18807 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 80220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80220 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 19159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19159 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 18547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18547 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 18792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18792 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 18440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18440 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 18910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18910 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 18326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18326 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 19104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19104 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 18729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18729 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 18751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18751 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 18375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18375 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 18466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18466 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 18183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18183 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 18314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.813855 0.0 7.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18314 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00011432465 18103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813771 0.0 20.0 0.0 521.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18103 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00005464742 36128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813743 0.0 14.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36128 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00005464742 36324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813743 0.0 14.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36324 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00012728788 76756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813679 0.0 8.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76756 1 """2,4,6-Tri-tert-butylphenol""" ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O PFEFOYRSMXVNEL-UHFFFAOYSA-N 1 Positive ECRFS_DB 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728788 CCMSLIB00003139108 34320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.81366 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34320 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.81366 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34515 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.81366 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34249 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.81366 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34508 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.81366 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34277 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.81366 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34522 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.81366 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34333 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.81366 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34250 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.81366 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34491 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.81366 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34301 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.81366 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34456 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.81366 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34534 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 34509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.81366 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34509 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00005464717 78004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813614 0.0 13.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78004 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464717 CCMSLIB00013576126 65921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813558 2.09288 7.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65921 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00006582282 35334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813543 38.3063 17.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35334 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00013583465 38894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.813489 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38894 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00010107858 23504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813421 0.0 6.0 0.0 488.298 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23504 1 N-Choloylglycine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 488.298 0.0 1 CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)""" 3 Positive BERKELEY-LAB 488.298 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-UHFFFAOYSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107858 CCMSLIB00006581981 35280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.81341 1.72422 17.0 0.0009765625 566.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35280 1 Citrulline-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 566.38 565.373 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-25(37)33-22(27(38)39)5-4-12-32-28(31)40)19-7-8-20-26-21(15-24(36)30(19,20)3)29(2)11-10-18(34)13-17(29)14-23(26)35/h16-24,26,34-36H,4-15H2,1-3H3,(H,33,37)(H,38,39)(H3,31,32,40)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 566.38 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 RTDQSSMYUXUAHN-PUSGEFJRSA-N RTDQSSMYUXUAHN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581981 CCMSLIB00010107673 40680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813388 0.0 6.0 0.0 522.286 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40680 1 Sodium taurodeoxycholate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 522.286 0.0 1 CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)""" 3 Positive BERKELEY-LAB 522.286 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S AWDRATDZQPNJFN-UHFFFAOYSA-N AWDRATDZQPNJFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107673 CCMSLIB00011432473 37108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813353 2.10949 16.0 0.0010070801 477.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37108 1 Cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 477.405 476.398 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O3/c1-19(7-10-26(34)31-16-6-4-5-15-30)22-8-9-23-27-24(12-14-29(22,23)3)28(2)13-11-21(32)17-20(28)18-25(27)33/h19-25,27,32-33H,4-18,30H2,1-3H3,(H,31,34)/t19-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1 1 Positive BILELIB19 477.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O3 QXCOJCIHBRJWEX-NKRMQULXSA-N QXCOJCIHBRJWEX Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432473 CCMSLIB00016358031 50682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813215 19.10056 14.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50682 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 50688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813215 19.10056 14.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50688 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 50695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813215 19.10056 14.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50695 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 50734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813215 19.10056 14.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50734 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 50723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813215 19.10056 14.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50723 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 50715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813215 19.10056 14.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50715 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 50691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813215 19.10056 14.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50691 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 50712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813215 19.10056 14.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50712 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00010114531 27377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.8132 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27377 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00016341671 77284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813172 1.91303 8.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77284 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 77325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813172 1.91303 8.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77325 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 77344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813172 1.91303 8.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77344 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00010116735 81915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.813154 0.0 6.0 0.0 400.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81915 1 palmitoyl carnitine CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M 400.342 0.0 1 CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C """InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1""" 3 Positive BERKELEY-LAB 400.342 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze XOMRRQXKHMYMOC-UHFFFAOYSA-O XOMRRQXKHMYMOC Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116735 CCMSLIB00016212074 64787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813152 0.0 9.0 0.0 428.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64787 1 trans-2-methyl-2-butenoic-acid_2-methoxyquinoline-4-carboxylic-acid_Tryptamine [CCS=199.005859375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 428.197 427.19 1 C/C=C(\C)C(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1cc(OC)nc2ccccc12 InChI=1S/C26H25N3O3/c1-4-17(2)25(30)29(14-13-18-16-27-22-11-7-5-9-19(18)22)26(31)21-15-24(32-3)28-23-12-8-6-10-20(21)23/h4-12,15-16,27H,13-14H2,1-3H3/b17-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 428.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H25N3O3 ZLCLHFXAFUPXFE-HAVNEIBRSA-N ZLCLHFXAFUPXFE Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212074 CCMSLIB00016212074 64878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813152 0.0 9.0 0.0 428.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64878 1 trans-2-methyl-2-butenoic-acid_2-methoxyquinoline-4-carboxylic-acid_Tryptamine [CCS=199.005859375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 428.197 427.19 1 C/C=C(\C)C(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1cc(OC)nc2ccccc12 InChI=1S/C26H25N3O3/c1-4-17(2)25(30)29(14-13-18-16-27-22-11-7-5-9-19(18)22)26(31)21-15-24(32-3)28-23-12-8-6-10-20(21)23/h4-12,15-16,27H,13-14H2,1-3H3/b17-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 428.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H25N3O3 ZLCLHFXAFUPXFE-HAVNEIBRSA-N ZLCLHFXAFUPXFE Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212074 CCMSLIB00016212074 64803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813152 0.0 9.0 0.0 428.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64803 1 trans-2-methyl-2-butenoic-acid_2-methoxyquinoline-4-carboxylic-acid_Tryptamine [CCS=199.005859375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 428.197 427.19 1 C/C=C(\C)C(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1cc(OC)nc2ccccc12 InChI=1S/C26H25N3O3/c1-4-17(2)25(30)29(14-13-18-16-27-22-11-7-5-9-19(18)22)26(31)21-15-24(32-3)28-23-12-8-6-10-20(21)23/h4-12,15-16,27H,13-14H2,1-3H3/b17-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 428.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H25N3O3 ZLCLHFXAFUPXFE-HAVNEIBRSA-N ZLCLHFXAFUPXFE Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212074 CCMSLIB00016212074 64890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813152 0.0 9.0 0.0 428.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64890 1 trans-2-methyl-2-butenoic-acid_2-methoxyquinoline-4-carboxylic-acid_Tryptamine [CCS=199.005859375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 428.197 427.19 1 C/C=C(\C)C(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1cc(OC)nc2ccccc12 InChI=1S/C26H25N3O3/c1-4-17(2)25(30)29(14-13-18-16-27-22-11-7-5-9-19(18)22)26(31)21-15-24(32-3)28-23-12-8-6-10-20(21)23/h4-12,15-16,27H,13-14H2,1-3H3/b17-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 428.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H25N3O3 ZLCLHFXAFUPXFE-HAVNEIBRSA-N ZLCLHFXAFUPXFE Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212074 CCMSLIB00016212074 64918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813152 0.0 9.0 0.0 428.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64918 1 trans-2-methyl-2-butenoic-acid_2-methoxyquinoline-4-carboxylic-acid_Tryptamine [CCS=199.005859375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 428.197 427.19 1 C/C=C(\C)C(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1cc(OC)nc2ccccc12 InChI=1S/C26H25N3O3/c1-4-17(2)25(30)29(14-13-18-16-27-22-11-7-5-9-19(18)22)26(31)21-15-24(32-3)28-23-12-8-6-10-20(21)23/h4-12,15-16,27H,13-14H2,1-3H3/b17-4+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 428.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H25N3O3 ZLCLHFXAFUPXFE-HAVNEIBRSA-N ZLCLHFXAFUPXFE Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212074 CCMSLIB00011432471 85432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813143 0.0 15.0 0.0 463.389 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85432 1 Putrescine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 463.389 462.382 1 NCCCCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O InChI=1S/C28H50N2O3/c1-18(6-9-25(33)30-15-5-4-14-29)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(31)16-19(27)17-24(26)32/h18-24,26,31-32H,4-17,29H2,1-3H3,(H,30,33)/t18-,19+,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1 1 Positive BILELIB19 463.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H50N2O3 LHLFDMOBWVGAJE-XFHNMMOESA-N LHLFDMOBWVGAJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432471 CCMSLIB00016211594 45635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.813054 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45635 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 31092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813054 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31092 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00010112504 87002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.813043 0.0 6.0 0.0 171.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87002 1 10-Hydroxydecanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.138 0.0 1 O=C(O)CCCCCCCCCO """InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)""" 3 Positive BERKELEY-LAB 171.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H20O3 YJCJVMMDTBEITC-UHFFFAOYSA-N YJCJVMMDTBEITC Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112504 CCMSLIB00005766958 29872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.81304 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29872 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010122751 40815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.812983 0.0 14.0 0.0 461.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40815 1 Oxytetracycline hydrochloride///oxytetracycline///Oxytetracycline CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 461.155 0.0 1 CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 """InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1""" 3 Positive BERKELEY-LAB 461.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H24N2O9 IWVCMVBTMGNXQD-UHFFFAOYSA-N IWVCMVBTMGNXQD Polycyclic aromatic polyketides Tetracyclines Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122751 CCMSLIB00005464837 65931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.812955 0.0 14.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65931 1 """(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-UPSXFCICSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464837 CCMSLIB00005464716 63414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.812945 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63414 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00005747704 68741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.812943 3.2785 6.0 0.0010070801 307.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68741 1 Massbank:PR311015 Feruloyl agmatine (isomer of 1608) ESI qTof Isolated Massbank Massbank M+H 307.177 0.0 1 O=C(C=CC1=CC=C(O)C(OC)=C1)NCCCCNC(=N)N 1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19) 3 Positive MASSBANK 307.177 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22N4O3 UBMDAKWARMURDL-UHFFFAOYSA-N UBMDAKWARMURDL Benzenoids Phenols Methoxyphenols Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005747704 CCMSLIB00005747704 68742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.812943 3.2785 6.0 0.0010070801 307.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68742 1 Massbank:PR311015 Feruloyl agmatine (isomer of 1608) ESI qTof Isolated Massbank Massbank M+H 307.177 0.0 1 O=C(C=CC1=CC=C(O)C(OC)=C1)NCCCCNC(=N)N 1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19) 3 Positive MASSBANK 307.177 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22N4O3 UBMDAKWARMURDL-UHFFFAOYSA-N UBMDAKWARMURDL Benzenoids Phenols Methoxyphenols Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005747704 CCMSLIB00005747704 1712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.812943 3.2785 6.0 0.0010070801 307.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_1712 1 Massbank:PR311015 Feruloyl agmatine (isomer of 1608) ESI qTof Isolated Massbank Massbank M+H 307.177 0.0 1 O=C(C=CC1=CC=C(O)C(OC)=C1)NCCCCNC(=N)N 1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19) 3 Positive MASSBANK 307.177 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22N4O3 UBMDAKWARMURDL-UHFFFAOYSA-N UBMDAKWARMURDL Benzenoids Phenols Methoxyphenols Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005747704 CCMSLIB00005747704 1711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.812943 3.2785 6.0 0.0010070801 307.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_1711 1 Massbank:PR311015 Feruloyl agmatine (isomer of 1608) ESI qTof Isolated Massbank Massbank M+H 307.177 0.0 1 O=C(C=CC1=CC=C(O)C(OC)=C1)NCCCCNC(=N)N 1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19) 3 Positive MASSBANK 307.177 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22N4O3 UBMDAKWARMURDL-UHFFFAOYSA-N UBMDAKWARMURDL Benzenoids Phenols Methoxyphenols Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005747704 CCMSLIB00016341866 2825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.812938 0.0 10.0 0.0 502.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2825 1 Histamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 502.364 501.357 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1171 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47N3O4/c1-17(4-7-26(35)36)21-5-6-22-27-23(14-25(34)29(21,22)3)28(2)10-8-19(12-18(28)13-24(27)33)31-11-9-20-15-30-16-32-20/h15-19,21-25,27,31,33-34H,4-14H2,1-3H3,(H,30,32)(H,35,36)/t17-,18+,19?,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 502.364 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O4 LZHVBRBRMNHYKX-WOJFTJRQSA-N LZHVBRBRMNHYKX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341866 CCMSLIB00006583955 55957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.812909 1.9865 14.0 0.0010375977 522.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55957 1 Met-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 522.324 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583955 CCMSLIB00006583955 56114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.812909 1.9865 14.0 0.0010375977 522.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56114 1 Met-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 522.324 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583955 CCMSLIB00005464979 63213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.812898 2.58687 15.0 0.0010070801 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63213 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00016339515 18269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18269 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 17727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17727 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 80767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80767 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 18192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18192 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 17987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17987 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 80301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80301 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 18601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18601 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 17636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17636 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 18414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18414 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 17980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17980 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 19077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19077 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 18247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18247 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 80841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80841 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 18233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18233 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 17884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17884 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 18523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18523 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 18564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18564 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 18614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18614 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 80749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80749 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 80902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80902 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 80898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80898 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 80024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80024 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 18824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18824 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 17768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17768 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 18884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18884 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 18400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18400 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 80695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80695 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 18462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812856 0.0 9.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18462 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00005465758 47104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.812839 2.61621 12.0 0.0009765625 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47104 1 """(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UXWVVXDJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465758 CCMSLIB00006582307 3420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.812818 1.9917 12.0 0.0009765625 490.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3420 1 Asp-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.316 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 2 Positive BILELIB19 490.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-OJDXPLIOSA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582307 CCMSLIB00006583866 55344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.812773 4.12454 14.0 0.0020141602 488.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55344 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583866 CCMSLIB00003138617 1036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.812761 0.0 6.0 0.0 531.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1036 1 Spectral Match to Didodecyl 3,3'-thiodipropionate oxide from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 531.406 0.0 1 17243140 3 Positive GNPS-NIST14-MATCHES 531.406 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138617 CCMSLIB00010010830 68428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812752 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68428 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 68316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812752 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68316 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 29403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812752 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29403 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 29709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812752 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29709 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 29504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812752 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29504 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 29295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812752 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29295 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 29092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812752 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29092 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 29098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812752 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29098 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00010010830 68373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812752 0.0 6.0 0.0 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68373 1 Leu-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 298.238 297.23 1 O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=C InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.238 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H31NO3 WQLVZPNPUGUODU-UHFFFAOYSA-N WQLVZPNPUGUODU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010830 CCMSLIB00016339322 32135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.812694 0.0 6.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32135 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016339322 75998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812694 0.0 6.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75998 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00006452087 3106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.812664 96.74586 6.0 0.018005371 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3106 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00013576291 70053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812623 3.35369 8.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70053 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00000567923 8100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.812392 0.0 11.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8100 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00013641408 30679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812345 6.53939 9.0 0.0029907227 457.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30679 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00013641408 46610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.812345 6.53939 9.0 0.0029907227 457.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46610 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00005884962 44543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812323 0.0 6.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44543 1 D-SORBITOL - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1 50-70-4 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 1 Positive GNPS-LIBRARY 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884962 CCMSLIB00005464535 47324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812306 2.72146 7.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47324 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005465231 427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.81228 0.0 12.0 0.0 536.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_427 1 """((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)tyrosine""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 536.337 571.351 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NC(CC5=CC=C(O)C=C5)C(O)=O)=O)C """InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1""" 1 Positive BILELIB19 536.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-ISIQQCDBSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465231 CCMSLIB00004692466 10164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.812182 4.56759 6.0 0.0009918213 217.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10164 1 (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001403 [M+H]+ 217.143 0.0 1 CC[C@H](O)C[C@@H]1CC[C@H]([C@@H](C)C(=O)O)O1 InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/t7-,8+,9+,10-/m1/s1 3 positive MONA 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H20O4 HTCUURQJNZBKIA-XFWSIPNHSA-N HTCUURQJNZBKIA mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692466 CCMSLIB00013576230 16476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.812153 1.63871 7.0 0.0010375977 633.179 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16476 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576230 CCMSLIB00011436158 17680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812126 2.47818 8.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17680 1 spermidine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436158 CCMSLIB00011436158 17793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812126 2.47818 8.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17793 1 spermidine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436158 CCMSLIB00011436158 17647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.812126 2.47818 8.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17647 1 spermidine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436158 CCMSLIB00011436158 80718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812126 2.47818 8.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80718 1 spermidine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436158 CCMSLIB00011436158 80782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812126 2.47818 8.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80782 1 spermidine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436158 CCMSLIB00011436158 80703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812126 2.47818 8.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80703 1 spermidine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436158 CCMSLIB00005464535 1264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.812044 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1264 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005463904 69094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.812025 0.0 13.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69094 1 CHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 391.284 408.288 1 81-25-4 221493.0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463904 CCMSLIB00013576260 63583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811992 0.0 9.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63583 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 63596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811992 0.0 9.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63596 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00005768427 17882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.811966 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17882 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00003137650 17783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811836 3.56766 8.0 0.0010070801 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17783 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 282.28 281.272 1 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3 Positive GNPS-NIST14-MATCHES 282.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137650 CCMSLIB00003137650 17756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811836 3.56766 8.0 0.0010070801 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17756 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 282.28 281.272 1 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3 Positive GNPS-NIST14-MATCHES 282.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137650 CCMSLIB00005464535 79827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.811828 2.72146 8.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79827 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582282 35891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811827 38.3063 16.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35891 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00011436162 36220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.811808 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36220 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 36465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.811808 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36465 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 36437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.811808 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36437 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00016265443 12168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.811754 3.81133 6.0 0.0010070801 264.232 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12168 1 93811-58-6 [CCS=182.706] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 264.233 263.225 1 CCNCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 InChI=1S/C17H29NO/c1-8-18-11-12-9-13(16(2,3)4)15(19)14(10-12)17(5,6)7/h9-10,18-19H,8,11H2,1-7H3 1 Positive GNPS-REFRAME-DRUG-CCS-LIBRARY 264.233 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H29NO WQNYIWJBDGLKEB-UHFFFAOYSA-N WQNYIWJBDGLKEB Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016265443 CCMSLIB00012788204 21654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.811746 62.44176 6.0 0.015991211 256.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21654 1 AKOS015517521 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 256.098 255.091 1 Cc1cc(C(=O)NCC(C)(O)C(=O)O)c(F)cc1 InChI=1S/C12H14FNO4/c1-7-3-4-9(13)8(5-7)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17) SHMUEQSBPWJJPA-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 256.098 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14FNO4 SHMUEQSBPWJJPA-UHFFFAOYSA-N SHMUEQSBPWJJPA Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012788204 CCMSLIB00012788204 21973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.811746 62.44176 6.0 0.015991211 256.082 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21973 1 AKOS015517521 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 256.098 255.091 1 Cc1cc(C(=O)NCC(C)(O)C(=O)O)c(F)cc1 InChI=1S/C12H14FNO4/c1-7-3-4-9(13)8(5-7)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17) SHMUEQSBPWJJPA-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 256.098 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14FNO4 SHMUEQSBPWJJPA-UHFFFAOYSA-N SHMUEQSBPWJJPA Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012788204 CCMSLIB00005465950 85380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811745 4.00153 11.0 0.0020141602 503.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85380 1 Glutamine chenodeoxycholic acid ESI qToF Synthetic Dorrestein Emily Gentry M-H2O+H 503.347 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1""" 1 Positive BILELIB19 503.347 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465950 CCMSLIB00006582141 56034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.811744 0.0 7.0 0.0 529.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56034 1 Asn-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 529.325 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-7-25(34)30-22(26(35)36)14-24(29)33)18-5-6-19-17-13-23(32)21-12-16(31)8-10-28(21,3)20(17)9-11-27(18,19)2/h15-23,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,27-,28-/m1/s1 2 Positive BILELIB19 529.325 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 XQJIILAERQSYBD-BPSWRIOVSA-N XQJIILAERQSYBD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582141 CCMSLIB00006582141 56741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.811744 0.0 7.0 0.0 529.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56741 1 Asn-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 529.325 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-7-25(34)30-22(26(35)36)14-24(29)33)18-5-6-19-17-13-23(32)21-12-16(31)8-10-28(21,3)20(17)9-11-27(18,19)2/h15-23,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,27-,28-/m1/s1 2 Positive BILELIB19 529.325 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 XQJIILAERQSYBD-BPSWRIOVSA-N XQJIILAERQSYBD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582141 CCMSLIB00005464716 48410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.811723 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48410 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00016211805 4053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.811673 0.0 11.0 0.0 433.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4053 1 6-hydroxy-hexanoic-acid_6-hydroxy-hexanoic-acid_L-tryptophan [CCS=199.4169158935547] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 433.234 432.227 1 O=C(O)[C@H](Cc1c[nH]c2ccccc12)N(C(=O)CCCCCO)C(=O)CCCCCO InChI=1S/C23H32N2O6/c26-13-7-1-3-11-21(28)25(22(29)12-4-2-8-14-27)20(23(30)31)15-17-16-24-19-10-6-5-9-18(17)19/h5-6,9-10,16,20,24,26-27H,1-4,7-8,11-15H2,(H,30,31)/t20-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 433.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H32N2O6 UUMITDXDXOXCSQ-FQEVSTJZSA-N UUMITDXDXOXCSQ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211805 CCMSLIB00005766805 77531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811656 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77531 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00003136765 26377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.811631 0.0 11.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26377 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00003136765 26381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.811631 0.0 11.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26381 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00006582290 41991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.811602 3.48855 9.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41991 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582290 CCMSLIB00006582290 41908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.811602 3.48855 9.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41908 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582290 CCMSLIB00006582290 41956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.811602 3.48855 9.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41956 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582290 CCMSLIB00006582290 41960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.811602 3.48855 9.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41960 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582290 CCMSLIB00006582290 66802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811602 3.48855 9.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66802 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582290 CCMSLIB00006582290 41722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.811602 3.48855 9.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41722 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582290 CCMSLIB00006582290 41814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.811602 3.48855 9.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41814 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582290 CCMSLIB00006582290 41815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.811602 3.48855 9.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41815 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582290 CCMSLIB00006582290 41871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.811602 3.48855 9.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41871 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582290 CCMSLIB00005465735 35214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811484 0.0 10.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35214 1 """(4R)-4-((3R,5S,7R,8R,9S,10S,13S,14S,16R)-3,7,16-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@@]1([C@H](O)C[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 PFMAXGIVRQIQPX-JSFQCDATSA-N PFMAXGIVRQIQPX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465735 CCMSLIB00006582762 31517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.811412 1.72722 17.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31517 1 Arg-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-23(36)34-22(27(39)40)5-4-14-33-28(31)32)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(35)15-21(30)25(37)26(24)38/h16-22,24-26,35,37-38H,4-15H2,1-3H3,(H,34,36)(H,39,40)(H4,31,32,33)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O6 GQUAMSWEYSBLGB-UPLFVSOVSA-N GQUAMSWEYSBLGB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582762 CCMSLIB00016341976 49531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.811381 2.03719 14.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49531 1 Threonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 494.348 493.34 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1309 CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C28H47NO6/c1-15(5-8-23(32)33)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(13-17(27)14-22(24)31)29-25(16(2)30)26(34)35/h15-22,24-25,29-31H,5-14H2,1-4H3,(H,32,33)(H,34,35)/t15-,16?,17+,18?,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO6 UKUASYLOJMDLQH-JZMRGDKWSA-N UKUASYLOJMDLQH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341976 CCMSLIB00005465119 74238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811363 0.0 13.0 0.0 466.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74238 1 """((4R)-4-((3R,5S,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 466.316 465.309 1 C[C@H](CCC(NCC(O)=O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1""" 1 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465119 CCMSLIB00010114531 20219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811338 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20219 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00013576230 55291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.811336 1.63871 8.0 0.0010375977 633.179 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55291 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576230 CCMSLIB00006582401 6761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.811334 30.37263 16.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6761 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00006582401 6780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.811334 30.37263 16.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6780 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00012875978 56758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.811268 40.53821 6.0 0.009002686 222.088 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56758 1 1249219-78-0 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 222.079 221.072 1 CC(C)(C(=O)O)N1CCS(=O)(=O)CC1 InChI=1S/C8H15NO4S/c1-8(2,7(10)11)9-3-5-14(12,13)6-4-9/h3-6H2,1-2H3,(H,10,11) DYIGIFSYEYOLBF-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 222.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4S DYIGIFSYEYOLBF-UHFFFAOYSA-N DYIGIFSYEYOLBF Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012875978 CCMSLIB00005465541 2132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.811233 0.0 12.0 0.0 464.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2132 1 """2-((4R)-4-((3R,5R,6S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 464.283 499.297 1 [H][C@@]12C[C@H](O)[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1""" 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465541 CCMSLIB00016357625 3519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.811217 1.90609 9.0 0.0009765625 512.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_3519 1 3-Hydroxyanthranilic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.337 511.33 1 Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1733 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H45NO5/c1-18(7-12-27(34)35)23-10-11-24-21-9-8-19-17-20(32-28-22(29(36)37)5-4-6-26(28)33)13-15-30(19,2)25(21)14-16-31(23,24)3/h4-6,18-21,23-25,32-33H,7-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21+,23-,24+,25+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H45NO5 JCWZJABTDKGVTM-PTCGHBSUSA-N JCWZJABTDKGVTM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357625 CCMSLIB00005766958 38215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811172 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38215 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00010011988 83954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.811157 0.0 6.0 0.0 155.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83954 1 Gentisic acid LC-ESI qTof Commercial Stephane GREFF Stephane GREFF M+H 155.034 154.027 1 490-79-9 3469 C1=CC(=C(C=C1O)C(=O)O)O 1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N 3 Positive GNPS-LIBRARY 155.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O4 WXTMDXOMEHJXQO-UHFFFAOYSA-N WXTMDXOMEHJXQO Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011988 CCMSLIB00010011988 83959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.811157 0.0 6.0 0.0 155.034 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83959 1 Gentisic acid LC-ESI qTof Commercial Stephane GREFF Stephane GREFF M+H 155.034 154.027 1 490-79-9 3469 C1=CC(=C(C=C1O)C(=O)O)O 1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N 3 Positive GNPS-LIBRARY 155.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O4 WXTMDXOMEHJXQO-UHFFFAOYSA-N WXTMDXOMEHJXQO Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011988 CCMSLIB00006582344 60853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811114 2.11422 12.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60853 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582344 CCMSLIB00006582344 60876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811114 2.11422 12.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60876 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582344 CCMSLIB00006582344 60881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.811114 2.11422 12.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60881 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582344 CCMSLIB00016341747 22127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.811051 1.75526 11.0 0.0009765625 556.362 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22127 1 Phenylalanine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 556.363 555.356 1 3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1409 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C33H49NO6/c1-19(9-12-29(37)38)23-10-11-24-30-25(18-28(36)33(23,24)3)32(2)14-13-22(16-21(32)17-27(30)35)34-26(31(39)40)15-20-7-5-4-6-8-20/h4-8,19,21-28,30,34-36H,9-18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 556.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 WCKCTGSLTXWUEL-YDVUKOSISA-N WCKCTGSLTXWUEL Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341747 CCMSLIB00013576230 5494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.811042 1.63871 9.0 0.0010375977 633.179 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5494 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576230 CCMSLIB00005465439 29674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.811036 0.0 13.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29674 1 """methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 371.294 388.298 1 [H][C@@]12CC[C@]3([H])C=CCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@]2(CC[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H40O3 HDXFKPPIKDSQGU-HFCBJCDPSA-N HDXFKPPIKDSQGU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465439 CCMSLIB00005465396 40272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810989 0.0 13.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40272 1 """(4R)-4-((3R,4R,5S,7R,9S,10R,13R,14S,17R)-3,4,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)[C@@H]2O)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18-,19-,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 AIHWGPJJINPTRP-GYNBETSRSA-N AIHWGPJJINPTRP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465396 CCMSLIB00005465197 66071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810971 0.0 13.0 0.0 359.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66071 1 """(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 359.258 394.272 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@H](C)CC(O)=O """InChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17+,18-,19+,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 359.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O5 SHUYNJFEXPRUGR-RTCCEZQESA-N SHUYNJFEXPRUGR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465197 CCMSLIB00003138468 60913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810969 2.73333 11.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60913 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1 474259 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00003136779 57138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810958 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57138 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-2H2O 373.273 408.288 1 81254 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136779 CCMSLIB00006584255 37087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810941 1.87311 14.0 0.0009765625 521.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37087 1 Gln-DCA ESI qToF Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-11-26(35)31-23(27(36)37)9-10-25(30)34)20-7-8-21-19-6-5-17-14-18(32)12-13-28(17,2)22(19)15-24(33)29(20,21)3/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18-,19+,20-,21+,22+,23?,24+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 FLXKZFGVFOVEJM-LWMJQZJZSA-N FLXKZFGVFOVEJM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584255 CCMSLIB00000205808 62683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.810925 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62683 1 Massbank:CE000273 Arginine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 175.119 0.0 1 C(CC(C(=O)O)N)CN=C(N)N 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) 3 Positive MASSBANK 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205808 CCMSLIB00011436162 39914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810917 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39914 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 39946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810917 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39946 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 39625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810917 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39625 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00006582266 79768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810832 2.07066 12.0 0.0010070801 486.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79768 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582266 CCMSLIB00006582266 79783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810832 2.07066 12.0 0.0010070801 486.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79783 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582266 CCMSLIB00016341888 16402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810789 0.0 10.0 0.0 551.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16402 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00010114531 69879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810748 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69879 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006582219 60749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810738 3.72739 8.0 0.0020141602 540.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60749 1 Phe-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582219 CCMSLIB00006582266 411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.810726 2.07066 11.0 0.0010070801 486.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_411 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582266 CCMSLIB00006582266 395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.810726 2.07066 11.0 0.0010070801 486.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_395 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582266 CCMSLIB00016211594 41482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.810725 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41482 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582245 79771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.81067 4.29062 13.0 0.0019836426 462.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79771 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00006582343 3366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810665 2.03719 10.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3366 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582343 CCMSLIB00006582770 23587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810531 1.6598 11.0 0.0009765625 588.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23587 1 Citrulline-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 588.362 565.373 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-23(35)33-22(27(38)39)5-4-14-32-28(31)40)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(34)15-21(30)25(36)26(24)37/h16-22,24-26,34,36-37H,4-15H2,1-3H3,(H,33,35)(H,38,39)(H3,31,32,40)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 588.362 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-UPLFVSOVSA-N DEGZERHELDWHIJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582770 CCMSLIB00005768427 23142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810525 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23142 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00011432523 79664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810519 3.6796 13.0 0.0020141602 547.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79664 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 547.385 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 547.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432523 CCMSLIB00011432523 6596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.810519 3.6796 13.0 0.0020141602 547.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6596 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 547.385 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 547.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432523 CCMSLIB00011432523 6598 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.810519 3.6796 13.0 0.0020141602 547.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6598 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 547.385 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 547.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432523 CCMSLIB00011432523 79666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810519 3.6796 13.0 0.0020141602 547.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79666 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 547.385 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 547.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432523 CCMSLIB00011436162 23503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.810496 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23503 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 23298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.810496 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23298 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 23477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.810496 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23477 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00005464671 44585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810476 0.0 11.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44585 1 """(4R)-4-((5S,7R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)CCCC2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-QLEQUTGBSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464671 CCMSLIB00005464811 28172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810382 2.72743 11.0 0.0010070801 369.241 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28172 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 369.242 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 369.242 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464811 CCMSLIB00011434799 19336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.810367 0.0 10.0 0.0 296.158 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19336 1 Citrulline-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 296.158 273.169 1 CCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C12H23N3O4/c1-2-3-4-7-10(16)15-9(11(17)18)6-5-8-14-12(13)19/h9H,2-8H2,1H3,(H,15,16)(H,17,18)(H3,13,14,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 296.158 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23N3O4 DFSQCMXWJPOBKM-UHFFFAOYSA-N DFSQCMXWJPOBKM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434799 CCMSLIB00011434799 19387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.810367 0.0 10.0 0.0 296.158 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19387 1 Citrulline-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 296.158 273.169 1 CCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C12H23N3O4/c1-2-3-4-7-10(16)15-9(11(17)18)6-5-8-14-12(13)19/h9H,2-8H2,1H3,(H,15,16)(H,17,18)(H3,13,14,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 296.158 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23N3O4 DFSQCMXWJPOBKM-UHFFFAOYSA-N DFSQCMXWJPOBKM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434799 CCMSLIB00011434799 19320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.810367 0.0 10.0 0.0 296.158 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19320 1 Citrulline-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 296.158 273.169 1 CCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C12H23N3O4/c1-2-3-4-7-10(16)15-9(11(17)18)6-5-8-14-12(13)19/h9H,2-8H2,1H3,(H,15,16)(H,17,18)(H3,13,14,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 296.158 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23N3O4 DFSQCMXWJPOBKM-UHFFFAOYSA-N DFSQCMXWJPOBKM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434799 CCMSLIB00003138764 1100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.81036 0.0 10.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1100 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from Dorrestein/Knight Data deposited by quinnr M+NH4 426.321 408.288 1 81254 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138764 CCMSLIB00003138764 23557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.81036 0.0 10.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23557 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from Dorrestein/Knight Data deposited by quinnr M+NH4 426.321 408.288 1 81254 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138764 CCMSLIB00003138764 23829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.81036 0.0 10.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23829 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from Dorrestein/Knight Data deposited by quinnr M+NH4 426.321 408.288 1 81254 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138764 CCMSLIB00003138764 595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.81036 0.0 10.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_595 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from Dorrestein/Knight Data deposited by quinnr M+NH4 426.321 408.288 1 81254 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138764 CCMSLIB00011436162 1270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.810341 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1270 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 1070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.810341 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1070 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 1305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.810341 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1305 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00016341804 22372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810329 2.02886 13.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22372 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 22306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810329 2.02886 13.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22306 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 22388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810329 2.02886 13.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22388 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00011432652 37055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810327 1.98877 12.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37055 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432652 CCMSLIB00011432652 37064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810327 1.98877 12.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37064 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432652 CCMSLIB00005435515 387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.810282 0.0 16.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_387 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435515 CCMSLIB00016211594 17610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810275 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17610 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 70951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.810275 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70951 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006452087 41735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810233 96.74586 6.0 0.018005371 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41735 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00006114412 22487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.810193 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22487 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582391 29120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29120 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 28989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28989 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29096 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29164 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29247 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29248 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29262 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29264 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29218 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29108 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 28991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28991 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29106 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29119 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29097 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29229 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29270 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29178 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29140 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29100 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29091 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29023 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29197 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29015 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29193 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29278 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29134 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29268 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29093 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29255 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 55272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55272 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29175 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29206 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 28983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28983 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29031 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29203 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29041 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29192 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29169 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 28955 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28955 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00006582391 29052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810175 1.92017 6.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29052 1 Phe-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO5/c1-20(9-14-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-18-23(35)15-16-32(22,2)27(24)19-29(36)33(25,26)3/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23-,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 2 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 RFRCQJKUNLZBAM-SYIRRQCNSA-N RFRCQJKUNLZBAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582391 CCMSLIB00000567923 22530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.810143 0.0 10.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22530 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00006582240 56867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.810111 1.9834 15.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56867 1 Val-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile Acid[Chemical Family] C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582240 CCMSLIB00006582240 56202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810111 1.9834 15.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56202 1 Val-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver Bile Acid[Chemical Family] C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582240 CCMSLIB00011436162 42020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810041 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42020 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 42281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810041 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42281 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 42249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810041 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42249 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00005464717 48739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.810023 0.0 13.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48739 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464717 CCMSLIB00003135413 7717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.81002 3.23514 12.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7717 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00010116077 72926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.809978 0.0 6.0 0.0 268.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72926 1 """N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxybutanamide CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 268.154 0.0 1 COc1ccc(CCN=C(O)CCCO)cc1OC """InChI=1S/C14H21NO4/c1-18-12-6-5-11(10-13(12)19-2)7-8-15-14(17)4-3-9-16/h5-6,10,16H,3-4,7-9H2,1-2H3,(H,15,17)""" 3 Positive BERKELEY-LAB 268.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H21NO4 MMZDBIIMJQSYKF-UHFFFAOYSA-N MMZDBIIMJQSYKF Benzenoids Benzene and substituted derivatives Methoxybenzenes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116077 CCMSLIB00010116077 72940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.809978 0.0 6.0 0.0 268.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72940 1 """N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxybutanamide CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 268.154 0.0 1 COc1ccc(CCN=C(O)CCCO)cc1OC """InChI=1S/C14H21NO4/c1-18-12-6-5-11(10-13(12)19-2)7-8-15-14(17)4-3-9-16/h5-6,10,16H,3-4,7-9H2,1-2H3,(H,15,17)""" 3 Positive BERKELEY-LAB 268.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H21NO4 MMZDBIIMJQSYKF-UHFFFAOYSA-N MMZDBIIMJQSYKF Benzenoids Benzene and substituted derivatives Methoxybenzenes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116077 CCMSLIB00005768427 60995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809942 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60995 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00010112819 35140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809917 0.0 14.0 0.0 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35140 1 Deoxycholic acid methyl ester CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 389.305 0.0 1 COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 3 Positive BERKELEY-LAB 389.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O4 ZHUOOEGSSFNTNP-UHFFFAOYSA-N ZHUOOEGSSFNTNP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112819 CCMSLIB00005762905 5501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.809917 0.0 6.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5501 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 3 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00004722200 383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.8098 2.04167 16.0 0.0009765625 478.317 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_383 1 Serine-Cholic Acid LC-ESI Orbitrap Other Pieter Dorrestein Fevargas M+H-H2O 478.316 495.32 0 CC(C1CCC2C1(C)C(O)CC3C2C(O)CC4C3(C)CCC(O)C4)CCC(NC(CO)C(O)=O)=O InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35) 3 Positive GNPS-LIBRARY 478.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO7 LLEBFOGPKXFKIL-UHFFFAOYSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004722200 CCMSLIB00006114412 81817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.809788 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81817 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00010111622 18558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809741 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18558 1 Bisabolol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111622 CCMSLIB00005464717 78003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809714 0.0 13.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78003 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464717 CCMSLIB00005435532 6201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809631 0.0 10.0 0.0 434.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6201 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00006582516 56175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.809606 0.0 9.0 0.0 458.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56175 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 458.326 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 458.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582516 CCMSLIB00005464811 28173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.809483 0.0 11.0 0.0 369.242 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28173 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 369.242 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 369.242 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464811 CCMSLIB00006582389 2894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.809456 1.98487 16.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2894 1 Ornithine-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-11-26(34)31-24(27(35)36)5-4-14-30)21-9-10-22-20-8-7-18-15-19(32)12-13-28(18,2)23(20)16-25(33)29(21,22)3/h17-25,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 JIFCZFANTRUDJZ-LSFYHZGBSA-N JIFCZFANTRUDJZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582389 CCMSLIB00006582389 2932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.809456 1.98487 16.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2932 1 Ornithine-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-11-26(34)31-24(27(35)36)5-4-14-30)21-9-10-22-20-8-7-18-15-19(32)12-13-28(18,2)23(20)16-25(33)29(21,22)3/h17-25,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 JIFCZFANTRUDJZ-LSFYHZGBSA-N JIFCZFANTRUDJZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582389 CCMSLIB00005464408 78795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.809454 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78795 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00006114412 46894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.809444 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46894 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582175 83535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.809441 0.0 14.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83535 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582175 CCMSLIB00016211594 12659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.809402 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12659 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00012079088 21187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21187 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 20917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20917 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21180 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21121 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21025 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21170 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21077 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21167 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21081 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21099 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21190 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21125 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 20945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20945 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21043 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21021 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 20921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20921 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21047 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21177 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 20941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20941 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 20965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20965 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 20969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20969 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21103 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 21003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21003 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012079088 20999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809401 3.81204 11.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20999 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00011432457 35273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809394 2.25117 6.0 0.0010070801 447.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35273 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 447.358 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 447.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432457 CCMSLIB00012079085 12890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.809371 0.0 14.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12890 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00012079085 12878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.809371 0.0 14.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12878 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00012079085 12891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.809371 0.0 14.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12891 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00005464408 38263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.809363 0.0 7.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38263 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00006582481 61831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809344 1.9917 11.0 0.0009765625 490.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61831 1 Asp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.316 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 490.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582481 CCMSLIB00016341807 35851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809302 0.0 10.0 0.0 551.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35851 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00013576390 48869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.809282 2.41882 9.0 0.0010070801 416.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48869 1 Tomatidine (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 416.352 415.345 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 416.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576390 CCMSLIB00003139832 36129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809275 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36129 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00003139832 36325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809275 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36325 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00005464535 86407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.809266 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86407 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005768427 22695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.809238 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22695 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00016339193 56407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.809212 14.4451 6.0 0.0030059814 208.094 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56407 1 Candidate Phenylalanine-C2:0 (delta mass:42.0105) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 208.097 208.097 0 CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 208.097 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H13NO3 CBQJSKKFNMDLON-UHFFFAOYSA-N CBQJSKKFNMDLON Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339193 CCMSLIB00005768427 32630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.809202 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32630 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00010111331 74758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809195 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74758 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00005464808 42863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.809157 2.52178 13.0 0.0009765625 387.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42863 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00005465336 54235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.809054 2.40949 14.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54235 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00006582455 80893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.809022 4.29062 11.0 0.0019836426 462.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80893 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582455 CCMSLIB00000577982 5601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.809003 18.54285 6.0 0.0030059814 162.113 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5601 1 L-CARNITINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 162.11 161.105 0 6645-46-1 10917 [O-]C(=O)C[C@H](O)C[N+](C)(C)C InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1 1 Positive GNPS-EMBL-MCF 162.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-LURJTMIESA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577982 CCMSLIB00012283396 46197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.809001 0.0 11.0 0.0 377.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46197 1 6-Carboxyfluorescein ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 377.066 376.058 1 O=C(O)c1cc2c(cc1)C(=O)OC21c2c(cc(O)cc2)Oc2c1ccc(O)c2 InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25) BZTDTCNHAFUJOG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 377.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H12O7 BZTDTCNHAFUJOG-UHFFFAOYSA-N BZTDTCNHAFUJOG Organoheterocyclic compounds Benzopyrans 1-benzopyrans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012283396 CCMSLIB00012283396 5175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.809001 0.0 11.0 0.0 377.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5175 1 6-Carboxyfluorescein ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 377.066 376.058 1 O=C(O)c1cc2c(cc1)C(=O)OC21c2c(cc(O)cc2)Oc2c1ccc(O)c2 InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25) BZTDTCNHAFUJOG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 377.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H12O7 BZTDTCNHAFUJOG-UHFFFAOYSA-N BZTDTCNHAFUJOG Organoheterocyclic compounds Benzopyrans 1-benzopyrans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012283396 CCMSLIB00012439579 32143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.808984 39.75665 6.0 0.011016846 277.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32143 1 Murrangatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 277.107 276.1 1 C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3 DKEANOQWICTXTP-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 277.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H16O5 DKEANOQWICTXTP-UHFFFAOYSA-N DKEANOQWICTXTP Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012439579 CCMSLIB00012439579 32222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.808984 39.75665 6.0 0.011016846 277.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32222 1 Murrangatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 277.107 276.1 1 C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3 DKEANOQWICTXTP-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 277.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H16O5 DKEANOQWICTXTP-UHFFFAOYSA-N DKEANOQWICTXTP Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012439579 CCMSLIB00016211643 24089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.808884 2.01261 7.0 0.0010070801 500.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24089 1 Hyodeoxycholic-acid_1-(3-aminopropyl)imidazole [CCS=216.03256225585938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 500.385 499.378 1 C[C@H](CCC(=O)NCCCn1ccnc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H49N3O3/c1-20(5-8-28(36)32-13-4-15-33-16-14-31-19-33)23-6-7-24-22-18-27(35)26-17-21(34)9-11-30(26,3)25(22)10-12-29(23,24)2/h14,16,19-27,34-35H,4-13,15,17-18H2,1-3H3,(H,32,36)/t20-,21-,22+,23-,24+,25+,26?,27+,29-,30-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 500.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H49N3O3 GNZZTPXDWIYYFG-RLXCTFRUSA-N GNZZTPXDWIYYFG Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211643 CCMSLIB00016211643 24078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.808884 2.01261 7.0 0.0010070801 500.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24078 1 Hyodeoxycholic-acid_1-(3-aminopropyl)imidazole [CCS=216.03256225585938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 500.385 499.378 1 C[C@H](CCC(=O)NCCCn1ccnc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H49N3O3/c1-20(5-8-28(36)32-13-4-15-33-16-14-31-19-33)23-6-7-24-22-18-27(35)26-17-21(34)9-11-30(26,3)25(22)10-12-29(23,24)2/h14,16,19-27,34-35H,4-13,15,17-18H2,1-3H3,(H,32,36)/t20-,21-,22+,23-,24+,25+,26?,27+,29-,30-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 500.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H49N3O3 GNZZTPXDWIYYFG-RLXCTFRUSA-N GNZZTPXDWIYYFG Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211643 CCMSLIB00005465119 31475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.808863 2.09421 13.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31475 1 """((4R)-4-((3R,5S,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 466.316 465.309 1 C[C@H](CCC(NCC(O)=O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1""" 1 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465119 CCMSLIB00016212118 65294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.808814 0.0 11.0 0.0 325.271 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65294 1 1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_spermine [CCS=181.5366668701172] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 325.271 324.263 1 Cc1cc(C(=O)NCCCNCCCCNCCCN)nn1C InChI=1S/C16H32N6O/c1-14-13-15(21-22(14)2)16(23)20-12-6-11-19-9-4-3-8-18-10-5-7-17/h13,18-19H,3-12,17H2,1-2H3,(H,20,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 325.271 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32N6O BOBZVEYQRQQHTC-UHFFFAOYSA-N BOBZVEYQRQQHTC Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212118 CCMSLIB00006582656 11731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.808814 29.4207 15.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11731 1 Thr-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582656 CCMSLIB00006582656 11697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.808814 29.4207 15.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11697 1 Thr-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582656 CCMSLIB00006582250 79820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.808804 1.86603 14.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79820 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582250 CCMSLIB00010124781 82595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.808736 3.71334 10.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82595 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124781 CCMSLIB00005464545 26136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.808733 2.32953 11.0 0.0010070801 432.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26136 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 432.31 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464545 CCMSLIB00011432538 18038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80872 0.0 12.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18038 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432538 CCMSLIB00011432538 18022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80872 0.0 12.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18022 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432538 CCMSLIB00003140225 15978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.808693 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15978 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 15872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.808693 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15872 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 16193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.808693 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16193 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 16323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.808693 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16323 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 16301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.808693 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16301 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 15922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.808693 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15922 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 16263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.808693 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16263 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 16300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.808693 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16300 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 16353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.808693 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16353 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 15986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.808693 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15986 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 15954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.808693 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15954 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 16372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.808693 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16372 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00003140225 15873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.808693 2.52243 9.0 0.0010070801 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15873 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.25 398.243 1 78513 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 3 Positive GNPS-NIST14-MATCHES 399.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140225 CCMSLIB00012876942 86756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.808626 5.41115 6.0 0.0010070801 186.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86756 1 3-methyl-2-(2-oxopyrrolidin-1-yl)butanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 186.112 185.105 1 CC(C)C(C(=O)O)N1CCCC1=O InChI=1S/C9H15NO3/c1-6(2)8(9(12)13)10-5-3-4-7(10)11/h6,8H,3-5H2,1-2H3,(H,12,13) WJZAJCDDTQLUJW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 186.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H15NO3 WJZAJCDDTQLUJW-UHFFFAOYSA-N WJZAJCDDTQLUJW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Ornithine alkaloids Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012876942 CCMSLIB00005464788 60569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.808616 0.0 12.0 0.0 371.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60569 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.258 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 371.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464788 CCMSLIB00011432550 33220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.808607 0.0 8.0 0.0 545.356 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33220 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 545.356 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 545.356 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432550 CCMSLIB00006584341 72157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.808596 0.0 14.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72157 1 Ala-DCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584341 CCMSLIB00005435547 36683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.808586 2.68347 11.0 0.0010070801 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36683 1 hyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 83-49-8 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435547 CCMSLIB00006582550 14524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80851 0.0 8.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14524 1 Lys-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@@H](CCCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-24(34)32-23(28(37)38)6-4-5-15-31)19-8-9-20-25-21(12-14-29(19,20)2)30(3)13-11-18(33)16-22(30)26(35)27(25)36/h17-23,25-27,33,35-36H,4-16,31H2,1-3H3,(H,32,34)(H,37,38)/t17-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 LUWMRRZFTCISAM-JKRYSCAJSA-N LUWMRRZFTCISAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582550 CCMSLIB00006582550 63846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80851 0.0 8.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63846 1 Lys-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@@H](CCCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-24(34)32-23(28(37)38)6-4-5-15-31)19-8-9-20-25-21(12-14-29(19,20)2)30(3)13-11-18(33)16-22(30)26(35)27(25)36/h17-23,25-27,33,35-36H,4-16,31H2,1-3H3,(H,32,34)(H,37,38)/t17-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 LUWMRRZFTCISAM-JKRYSCAJSA-N LUWMRRZFTCISAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582550 CCMSLIB00006582550 14526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80851 0.0 8.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14526 1 Lys-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@@H](CCCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-24(34)32-23(28(37)38)6-4-5-15-31)19-8-9-20-25-21(12-14-29(19,20)2)30(3)13-11-18(33)16-22(30)26(35)27(25)36/h17-23,25-27,33,35-36H,4-16,31H2,1-3H3,(H,32,34)(H,37,38)/t17-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 LUWMRRZFTCISAM-JKRYSCAJSA-N LUWMRRZFTCISAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582550 CCMSLIB00006582550 31773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80851 0.0 8.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31773 1 Lys-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@@H](CCCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-24(34)32-23(28(37)38)6-4-5-15-31)19-8-9-20-25-21(12-14-29(19,20)2)30(3)13-11-18(33)16-22(30)26(35)27(25)36/h17-23,25-27,33,35-36H,4-16,31H2,1-3H3,(H,32,34)(H,37,38)/t17-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 LUWMRRZFTCISAM-JKRYSCAJSA-N LUWMRRZFTCISAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582550 CCMSLIB00006582550 31775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80851 0.0 8.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31775 1 Lys-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@@H](CCCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-24(34)32-23(28(37)38)6-4-5-15-31)19-8-9-20-25-21(12-14-29(19,20)2)30(3)13-11-18(33)16-22(30)26(35)27(25)36/h17-23,25-27,33,35-36H,4-16,31H2,1-3H3,(H,32,34)(H,37,38)/t17-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 LUWMRRZFTCISAM-JKRYSCAJSA-N LUWMRRZFTCISAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582550 CCMSLIB00006582550 63844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80851 0.0 8.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63844 1 Lys-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 537.39 536.383 1 C[C@H](CCC(N[C@@H](CCCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-24(34)32-23(28(37)38)6-4-5-15-31)19-8-9-20-25-21(12-14-29(19,20)2)30(3)13-11-18(33)16-22(30)26(35)27(25)36/h17-23,25-27,33,35-36H,4-16,31H2,1-3H3,(H,32,34)(H,37,38)/t17-,18-,19-,20+,21+,22+,23?,25+,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N2O6 LUWMRRZFTCISAM-JKRYSCAJSA-N LUWMRRZFTCISAM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582550 CCMSLIB00016341076 77422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.808452 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77422 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 77474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.808452 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77474 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 77426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.808452 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77426 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 77469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.808452 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77469 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 2608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.808452 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2608 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 2623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.808452 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2623 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 2570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.808452 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2570 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 77423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.808452 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77423 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 77493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.808452 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77493 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00005464791 27088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.808376 2.60033 13.0 0.0010070801 387.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27088 1 """(4R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-6,10,13-trimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C(C)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C25H42O5/c1-13(5-8-21(28)29)16-6-7-17-22-19(12-20(27)25(16,17)4)24(3)10-9-15(26)11-18(24)14(2)23(22)30/h13-20,22-23,26-27,30H,5-12H2,1-4H3,(H,28,29)/t13-,14?,15-,16-,17+,18+,19+,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 BHHUWPSLCSJSDB-WAKSLWFVSA-N BHHUWPSLCSJSDB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464791 CCMSLIB00006582018 58645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.808374 0.0 10.0 0.0 446.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58645 1 Ala-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-ZNFFIOPCSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582018 CCMSLIB00005465565 21924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.808372 3.81228 8.0 0.0020141602 528.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21924 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 528.335 527.328 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCC(C)(C)S(=O)(O)=O)=O)C """InChI=1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 528.335 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H49NO6S UXAHTIGXQXJADE-VHDFTFQCSA-N UXAHTIGXQXJADE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465565 CCMSLIB00013640956 4899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.808326 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4899 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 4898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.808326 0.0 10.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4898 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00005464808 28169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.808299 0.0 12.0 0.0 387.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28169 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00005768427 67822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.808203 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67822 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00012728761 1326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.808139 0.0 6.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1326 1 Bis(2-ethylhexyl) phthalate ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 391.284 390.277 1 117-81-7 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC BJQHLKABXJIVAM-UHFFFAOYSA-N 1 Positive ECRFS_DB 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728761 CCMSLIB00011432532 25996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.808013 0.0 7.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25996 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 26045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.808013 0.0 7.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26045 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 25980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.808013 0.0 7.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25980 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00013641408 76191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.808 6.53939 7.0 0.0029907227 457.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76191 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00013641408 75990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.808 6.53939 7.0 0.0029907227 457.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75990 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00006582006 52065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807976 38.3063 16.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52065 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582006 CCMSLIB00005464535 32097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.807936 2.72146 8.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32097 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582472 30952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.807901 2.16886 11.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30952 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582472 CCMSLIB00005464716 78001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.807868 2.61622 14.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78001 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00006582116 23044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.807857 39.5819 16.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23044 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00006582065 80940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80785 2.1973 10.0 0.0010070801 458.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80940 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 458.326 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 458.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582065 CCMSLIB00005465223 28050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807814 2.10531 12.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28050 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00005465223 28040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807814 2.10531 12.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28040 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00005765229 80544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.807757 0.0 7.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80544 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00005768427 52532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.807751 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52532 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00006581974 85405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807737 2.09663 12.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85405 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00013576226 77513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.807709 0.0 8.0 0.0 303.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77513 1 Hesperetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.086 302.079 1 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N AIONOLUJZLIMTK Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576226 CCMSLIB00013576226 77520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.807709 0.0 8.0 0.0 303.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77520 1 Hesperetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.086 302.079 1 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N AIONOLUJZLIMTK Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576226 CCMSLIB00013576226 77514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.807709 0.0 8.0 0.0 303.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77514 1 Hesperetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.086 302.079 1 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N AIONOLUJZLIMTK Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576226 CCMSLIB00013576226 77526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.807709 0.0 8.0 0.0 303.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77526 1 Hesperetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.086 302.079 1 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N AIONOLUJZLIMTK Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576226 CCMSLIB00011432464 10284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.807686 1.82044 18.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10284 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 9703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.807686 1.82044 18.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9703 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 10072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.807686 1.82044 18.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10072 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 9816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.807686 1.82044 18.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9816 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00016341076 39048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.807678 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39048 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 39192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.807678 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39192 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 8095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.807678 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8095 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 8073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.807678 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8073 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 39044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.807678 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39044 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 7985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.807678 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7985 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 39060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.807678 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39060 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 39229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.807678 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39229 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 39180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.807678 2.45384 8.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39180 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00005435524 13161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807639 0.0 13.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13161 1 glycohyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 32747-08-03 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435524 CCMSLIB00005465339 20054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80763 0.0 15.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20054 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00003135413 14105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.807585 3.23514 12.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14105 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00010132420 79735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.807583 0.0 6.0 0.0 154.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79735 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 154.123 171.126 1 NCC1(CC(=O)O)CCCCC1 """InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)""" UGJMXCAKCUNAIE-UHFFFAOYSA-N 3 Positive MCE-DRUG 154.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO2 UGJMXCAKCUNAIE-UHFFFAOYSA-N UGJMXCAKCUNAIE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010132420 CCMSLIB00006582245 34897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.807544 0.0 11.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34897 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00005768427 65088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.807513 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65088 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00005467950 49085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807493 0.0 11.0 0.0 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49085 1 Leucine conjugated chenodeoxycholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H-H2O 488.374 0.0 1 C[CH](CCC(N[CH](CC(C)C)C(O)=O)=O)[CH]1CC[C]2([H])[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3CC[C]21C InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-26(34)9-6-18(3)21-7-8-22-27-23(11-13-30(21,22)5)29(4)12-10-20(32)15-19(29)16-25(27)33/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36) 3 Positive GNPS-LIBRARY 488.374 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H51NO5 BAOWHAJSJGJSBV-UHFFFAOYSA-N BAOWHAJSJGJSBV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467950 CCMSLIB00016341076 69088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807402 4.83332 7.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69088 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 69369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807402 4.83332 7.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69369 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 69085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807402 4.83332 7.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69085 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 86253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.807402 4.83332 7.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86253 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 69122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807402 4.83332 7.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69122 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 86197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.807402 4.83332 7.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86197 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 85991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.807402 4.83332 7.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85991 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 69401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807402 4.83332 7.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69401 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 69485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807402 4.83332 7.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69485 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341958 63991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.807377 1.87298 9.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63991 1 Lysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 521.395 520.388 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1209 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-15-5-4-6-24(31)28(36)37/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-24(28(36)37)6-4-5-15-31/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 QOGCGPWSVPXUGE-KIQQKNDJSA-N QOGCGPWSVPXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341958 CCMSLIB00011434798 67250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.807372 0.0 8.0 0.0 274.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67250 1 Citrulline-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 274.176 273.169 1 CCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C12H23N3O4/c1-2-3-4-7-10(16)15-9(11(17)18)6-5-8-14-12(13)19/h9H,2-8H2,1H3,(H,15,16)(H,17,18)(H3,13,14,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 274.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23N3O4 DFSQCMXWJPOBKM-UHFFFAOYSA-N DFSQCMXWJPOBKM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434798 CCMSLIB00011434798 67431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.807372 0.0 8.0 0.0 274.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67431 1 Citrulline-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 274.176 273.169 1 CCCCCC(NC(C(O)=O)CCCNC(N)=O)=O InChI=1S/C12H23N3O4/c1-2-3-4-7-10(16)15-9(11(17)18)6-5-8-14-12(13)19/h9H,2-8H2,1H3,(H,15,16)(H,17,18)(H3,13,14,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 274.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23N3O4 DFSQCMXWJPOBKM-UHFFFAOYSA-N DFSQCMXWJPOBKM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434798 CCMSLIB00016211594 37410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.807337 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37410 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 29485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807337 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29485 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005465688 19945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.807331 2.73333 12.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19945 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 [H][C@@]12[C@H](O)C[C@]3([H])C[C@@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-JGFDLHJZSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465688 CCMSLIB00005465688 19779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.807331 2.73333 12.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19779 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 [H][C@@]12[C@H](O)C[C@]3([H])C[C@@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-JGFDLHJZSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465688 CCMSLIB00005464535 58012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.807322 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58012 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00016338934 37255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80727 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37255 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 37074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80727 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37074 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 37009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80727 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37009 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 53195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80727 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53195 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 37261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80727 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37261 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 53046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80727 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53046 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 53199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80727 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53199 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 53086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80727 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53086 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00005464535 53814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.807201 2.72146 6.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53814 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00011432570 16364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807173 5.39504 11.0 0.0029907227 554.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16364 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432570 CCMSLIB00005464716 16212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.807114 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16212 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00006582618 84313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807112 2.09663 10.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84313 1 Ala-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23-,24+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-GEXUUMCBSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582618 CCMSLIB00010111331 40318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80709 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40318 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00010109926 4101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.807027 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4101 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00016211594 4862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80693 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4862 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 55156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.80693 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55156 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00003134572 46224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46224 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46199 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46138 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46251 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46113 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46055 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46109 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46096 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46255 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46244 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46235 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46151 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46063 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46233 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46079 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 46057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806906 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_46057 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00005787996 26040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.806895 3.84868 12.0 0.0020141602 523.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26040 1 Asparagocholic acid LC-ESI Orbitrap Crude Dorrestein/Boecker lfnothias M+H 523.338 0.0 1 CC(CCC(=O)NC(CC(=O)N)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37) 3 Positive GNPS-LIBRARY 523.338 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H46N2O7 HKYRAGBVPCSLII-UHFFFAOYSA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005787996 CCMSLIB00005464716 48738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806877 2.61622 14.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48738 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00016212080 64888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.806868 0.0 13.0 0.0 455.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64888 1 4-phenylbenzoic-acid_6-hydroxy-hexanoic-acid_Tryptamine [CCS=202.02967834472656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 455.234 454.226 1 O=C(CCCCCO)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccccc2)cc1 InChI=1S/C29H30N2O3/c32-20-8-2-5-13-28(33)31(19-18-25-21-30-27-12-7-6-11-26(25)27)29(34)24-16-14-23(15-17-24)22-9-3-1-4-10-22/h1,3-4,6-7,9-12,14-17,21,30,32H,2,5,8,13,18-20H2 1 Positive GNPS-ION-MOBILITY-LIBRARY 455.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H30N2O3 RSXCOFGLAJXYBJ-UHFFFAOYSA-N RSXCOFGLAJXYBJ Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212080 CCMSLIB00016212080 64799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.806868 0.0 13.0 0.0 455.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64799 1 4-phenylbenzoic-acid_6-hydroxy-hexanoic-acid_Tryptamine [CCS=202.02967834472656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 455.234 454.226 1 O=C(CCCCCO)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccccc2)cc1 InChI=1S/C29H30N2O3/c32-20-8-2-5-13-28(33)31(19-18-25-21-30-27-12-7-6-11-26(25)27)29(34)24-16-14-23(15-17-24)22-9-3-1-4-10-22/h1,3-4,6-7,9-12,14-17,21,30,32H,2,5,8,13,18-20H2 1 Positive GNPS-ION-MOBILITY-LIBRARY 455.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H30N2O3 RSXCOFGLAJXYBJ-UHFFFAOYSA-N RSXCOFGLAJXYBJ Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212080 CCMSLIB00006583780 58 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.806854 3.94668 15.0 0.0020141602 510.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58 1 Thr-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25-,27-,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-WWTHLWKASA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583780 CCMSLIB00006114412 53574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.806846 4.1076 10.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53574 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00003140107 14528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.806823 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14528 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 14530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.806823 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14530 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00012800435 70797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.806809 3.67436 6.0 0.0010070801 274.082 -1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70797 1 5-(2-methyl-1H-imidazole-4-carbonyl)-4H,5H,6H,7H-furo[3,2-c]pyridine-4-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M-H]- 274.083 275.091 -1 Cc1ncc(C(=O)N2CCc3c(cco3)C2C(=O)O)[nH]1 InChI=1S/C13H13N3O4/c1-7-14-6-9(15-7)12(17)16-4-2-10-8(3-5-20-10)11(16)13(18)19/h3,5-6,11H,2,4H2,1H3,(H,14,15)(H,18,19) QBOSCQAPEGRWBE-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 274.083 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H13N3O4 QBOSCQAPEGRWBE-UHFFFAOYSA-N QBOSCQAPEGRWBE Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012800435 CCMSLIB00012800435 70775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.806809 3.67436 6.0 0.0010070801 274.082 -1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70775 1 5-(2-methyl-1H-imidazole-4-carbonyl)-4H,5H,6H,7H-furo[3,2-c]pyridine-4-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M-H]- 274.083 275.091 -1 Cc1ncc(C(=O)N2CCc3c(cco3)C2C(=O)O)[nH]1 InChI=1S/C13H13N3O4/c1-7-14-6-9(15-7)12(17)16-4-2-10-8(3-5-20-10)11(16)13(18)19/h3,5-6,11H,2,4H2,1H3,(H,14,15)(H,18,19) QBOSCQAPEGRWBE-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 274.083 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H13N3O4 QBOSCQAPEGRWBE-UHFFFAOYSA-N QBOSCQAPEGRWBE Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012800435 CCMSLIB00012800435 70817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.806809 3.67436 6.0 0.0010070801 274.082 -1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70817 1 5-(2-methyl-1H-imidazole-4-carbonyl)-4H,5H,6H,7H-furo[3,2-c]pyridine-4-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M-H]- 274.083 275.091 -1 Cc1ncc(C(=O)N2CCc3c(cco3)C2C(=O)O)[nH]1 InChI=1S/C13H13N3O4/c1-7-14-6-9(15-7)12(17)16-4-2-10-8(3-5-20-10)11(16)13(18)19/h3,5-6,11H,2,4H2,1H3,(H,14,15)(H,18,19) QBOSCQAPEGRWBE-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 274.083 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H13N3O4 QBOSCQAPEGRWBE-UHFFFAOYSA-N QBOSCQAPEGRWBE Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012800435 CCMSLIB00016355610 57421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.806791 3.81188 8.0 0.0010070801 264.196 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57421 1 Phenylalanine_heptanal (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 264.195 263.189 1 heptanal_Amine_batch1_P1_A4.mzML:scan:620 CCCCCCCNC(Cc1ccccc1)C(=O)O InChI=1S/C16H25NO2/c1-2-3-4-5-9-12-17-15(16(18)19)13-14-10-7-6-8-11-14/h6-8,10-11,15,17H,2-5,9,12-13H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 264.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H25NO2 FAFPLVPHSHMETL-UHFFFAOYSA-N FAFPLVPHSHMETL Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016355610 CCMSLIB00010122665 83519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806785 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83519 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00000847904 31587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31587 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31191 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31549 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31507 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31492 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31489 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31563 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31599 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31391 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31287 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31320 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31194 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31226 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31238 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31638 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31197 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31615 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31627 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31251 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31219 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31396 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31365 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31607 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31266 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31331 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31435 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31421 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31440 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31262 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31369 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31590 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31323 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31327 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31470 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31461 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31254 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31479 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31455 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31376 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00000847904 31446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80674 34.43899 11.0 0.014984131 435.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31446 1 NCGC00168963-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.092 434.085 1 O[C@H]1CO[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847904 CCMSLIB00013640956 77679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80672 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77679 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 77675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80672 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77675 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006584886 3499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806696 0.0 11.0 0.0 454.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3499 1 Pro-UDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 454.332 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 454.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584886 CCMSLIB00011436162 5446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806614 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5446 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 5773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806614 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5773 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 5829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806614 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5829 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00005464717 48414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806592 0.0 14.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48414 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464717 CCMSLIB00016211594 4300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.806543 0.0 9.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4300 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464850 30916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.806514 0.0 12.0 0.0 478.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30916 1 """2-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 478.262 513.276 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)/C=C/C(NCCS(=O)(O)=O)=O """InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h4,7,15-22,24,28-30H,5-6,8-14H2,1-3H3,(H,27,31)(H,32,33,34)/b7-4+/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 1 Positive BILELIB19 478.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO7S QXADAGXJMAGASS-PEVINSJUSA-N QXADAGXJMAGASS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464850 CCMSLIB00016341888 22153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806499 3.65292 10.0 0.0020141602 551.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22153 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00016341804 35340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.806469 2.02886 14.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35340 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 35314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.806469 2.02886 14.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35314 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 35320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.806469 2.02886 14.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35320 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00006582032 56771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.806464 1.79733 6.0 0.0009765625 543.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56771 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 543.34 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 543.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582032 CCMSLIB00006582032 56068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806464 1.79733 6.0 0.0009765625 543.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56068 1 Gln-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 543.34 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 543.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-BIJSRRLCSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582032 CCMSLIB00005465100 77875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.806418 2.32953 13.0 0.0010070801 432.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77875 1 """((4R)-4-((3R,5R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 432.31 449.314 1 [H][C@@]1(CC[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3C[C@@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(NCC(O)=O)=O)C """InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22-,25+,26-/m1/s1""" 1 Positive BILELIB19 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-LAMMBKDISA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465100 CCMSLIB00012767143 55826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.8064 0.0 6.0 0.0 254.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55826 1 AKOS010044476 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 254.119 253.111 1 CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 InChI=1S/C13H16FNO3/c1-3-9(2)15(8-12(16)17)13(18)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,16,17) OJXPKSHWLJQUCI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 254.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H16FNO3 OJXPKSHWLJQUCI-UHFFFAOYSA-N OJXPKSHWLJQUCI Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012767143 CCMSLIB00010113456 3409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806392 3.71334 9.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3409 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010113456 3368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806392 3.71334 9.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3368 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010113456 3350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806392 3.71334 9.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3350 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010113456 3402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806392 3.71334 9.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3402 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00011905996 37628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.806385 30.10378 6.0 0.009002686 299.064 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37628 1 DMAC ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 299.055 298.048 1 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 299.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011905996 CCMSLIB00011905996 37625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.806385 30.10378 6.0 0.009002686 299.064 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37625 1 DMAC ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 299.055 298.048 1 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 299.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011905996 CCMSLIB00013576344 24886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.806384 0.0 11.0 0.0 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24886 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576344 CCMSLIB00011432465 62754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.806319 1.87294 20.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62754 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00005464860 24880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.806297 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24880 1 """(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-DNMBCGTGSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464860 CCMSLIB00005464860 24708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.806297 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24708 1 """(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-DNMBCGTGSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464860 CCMSLIB00016211594 71450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.806252 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71450 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432465 33210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.806226 1.87294 21.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33210 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00010112819 69977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806218 0.0 16.0 0.0 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69977 1 Deoxycholic acid methyl ester CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 389.305 0.0 1 COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 3 Positive BERKELEY-LAB 389.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O4 ZHUOOEGSSFNTNP-UHFFFAOYSA-N ZHUOOEGSSFNTNP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112819 CCMSLIB00006114412 5131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.806213 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5131 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005716809 43058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.806202 5.53495 7.0 0.0029907227 540.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43058 1 Methiocholic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 540.334 0.0 1 C[CH](CCC(N[CH](CCSC)C(O)=O)=O)[CH]1CC[C]2([H])[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36) 3 Positive GNPS-LIBRARY 540.334 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C29H49NO6S VNBNDOGLQFEJKP-UHFFFAOYSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716809 CCMSLIB00016211594 52467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.806167 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52467 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582675 49767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.806145 1.97893 15.0 0.0010375977 524.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49767 1 Asp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@@H](CC(O)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-PYAHDWKPSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582675 CCMSLIB00006582675 49764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.806145 1.97893 15.0 0.0010375977 524.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49764 1 Asp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@@H](CC(O)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-PYAHDWKPSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582675 CCMSLIB00006582675 49761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.806145 1.97893 15.0 0.0010375977 524.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49761 1 Asp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@@H](CC(O)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-PYAHDWKPSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582675 CCMSLIB00006582177 60854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.806134 2.11422 9.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60854 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006582177 60882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.806134 2.11422 9.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60882 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006582177 60877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.806134 2.11422 9.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60877 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006582563 22354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80611 29.4207 15.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22354 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582563 CCMSLIB00006582563 22334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80611 29.4207 15.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22334 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582563 CCMSLIB00016341360 63163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.806057 34.66185 9.0 0.015991211 461.333 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63163 1 Candidate Arginine-C20:4 (delta mass:286.2295) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 461.349 461.349 0 CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C26H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(31)30-23(25(32)33)20-19-22-29-26(27)28/h12-18,21,23H,2-11,19-20,22H2,1H3,(H,30,31)(H,32,33)(H4,27,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 461.349 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H44N4O3 BLEDQLRXNABZSE-UHFFFAOYSA-N BLEDQLRXNABZSE Fatty amides N-acyl amines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341360 CCMSLIB00016341360 63122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.806057 34.66185 9.0 0.015991211 461.333 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63122 1 Candidate Arginine-C20:4 (delta mass:286.2295) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 461.349 461.349 0 CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C26H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(31)30-23(25(32)33)20-19-22-29-26(27)28/h12-18,21,23H,2-11,19-20,22H2,1H3,(H,30,31)(H,32,33)(H4,27,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 461.349 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H44N4O3 BLEDQLRXNABZSE-UHFFFAOYSA-N BLEDQLRXNABZSE Fatty amides N-acyl amines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341360 CCMSLIB00016341360 63153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.806057 34.66185 9.0 0.015991211 461.333 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63153 1 Candidate Arginine-C20:4 (delta mass:286.2295) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 461.349 461.349 0 CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C26H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(31)30-23(25(32)33)20-19-22-29-26(27)28/h12-18,21,23H,2-11,19-20,22H2,1H3,(H,30,31)(H,32,33)(H4,27,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 461.349 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H44N4O3 BLEDQLRXNABZSE-UHFFFAOYSA-N BLEDQLRXNABZSE Fatty amides N-acyl amines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341360 CCMSLIB00016339579 34128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.805957 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34128 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 40150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.805957 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40150 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 40162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.805957 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40162 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 40207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.805957 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40207 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 40294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.805957 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40294 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 34627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.805957 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34627 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 34288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.805957 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34288 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 34222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.805957 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34222 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 34103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.805957 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34103 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00006582354 3359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.805941 1.9834 16.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3359 1 Val-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-VBPAPOGFSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582354 CCMSLIB00011432563 795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.805821 5.3319 11.0 0.0030517578 572.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_795 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432563 CCMSLIB00005464716 48411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.805767 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48411 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00013576481 12571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.805753 0.0 8.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12571 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00006582006 84020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.805733 40.27388 16.0 0.019989014 496.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84020 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582006 CCMSLIB00016339579 3676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.805641 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3676 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 4015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.805641 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4015 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 67254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.805641 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67254 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 3274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.805641 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3274 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 67091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.805641 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67091 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 4221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.805641 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4221 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 66981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.805641 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66981 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 67004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.805641 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67004 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 3284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.805641 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3284 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00011432539 25998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.805615 1.81044 13.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25998 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 25982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.805615 1.81044 13.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25982 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00013576870 38002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.805611 3.57617 7.0 0.0009765625 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38002 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.075 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.075 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576870 CCMSLIB00016211594 46256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.805454 3.72374 8.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46256 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 82398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.805454 3.72374 8.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82398 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00010010836 86167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.805386 0.0 6.0 0.0 255.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86167 1 putrescine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 255.243 254.236 1 O=C(NCCCCN)CCCCCCCCC=C InChI=1S/C15H30N2O/c1-2-3-4-5-6-7-8-9-12-15(18)17-14-11-10-13-16/h2H,1,3-14,16H2,(H,17,18) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 255.243 UPDATE-SINGLE-ANNOTATED-SILVER Silver C15H30N2O SGWAPYCNVRSPGR-UHFFFAOYSA-N SGWAPYCNVRSPGR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010836 CCMSLIB00010010836 69353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.805386 0.0 6.0 0.0 255.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69353 1 putrescine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 255.243 254.236 1 O=C(NCCCCN)CCCCCCCCC=C InChI=1S/C15H30N2O/c1-2-3-4-5-6-7-8-9-12-15(18)17-14-11-10-13-16/h2H,1,3-14,16H2,(H,17,18) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 255.243 UPDATE-SINGLE-ANNOTATED-SILVER Silver C15H30N2O SGWAPYCNVRSPGR-UHFFFAOYSA-N SGWAPYCNVRSPGR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010836 CCMSLIB00006582424 3417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.805293 1.98117 10.0 0.0010070801 508.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3417 1 Asp-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO7/c1-15(4-7-24(32)29-22(26(35)36)14-25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-28(21,3)20(17)9-11-27(18,19)2/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,27-,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 NRZUDIYVZCKVDP-BPSWRIOVSA-N NRZUDIYVZCKVDP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582424 CCMSLIB00013039108 26334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.805235 0.0 15.0 0.0 420.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26334 1 dehydrocholic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+NH4]+ 420.274 402.241 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 OHXPGWPVLFPUSM-KLRNGDHRSA-N 1 Positive MSNLIB-POSITIVE 420.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H34O5 OHXPGWPVLFPUSM-KLRNGDHRSA-N OHXPGWPVLFPUSM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013039108 CCMSLIB00006582263 388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.805121 1.86945 15.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_388 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.805121 1.86945 15.0 0.0009765625 522.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_404 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00005435532 6200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80503 2.31871 10.0 0.0010070801 434.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6200 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00005464905 31464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804997 2.57378 13.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31464 1 """(R)-4-((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-CRKPLTDNSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464905 CCMSLIB00013641311 36189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804974 0.0 7.0 0.0 404.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36189 1 3-hydroxyoctadecanoyl phenethylamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 404.352 403.345 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1ccccc1 """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29)""" """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 404.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO2 PRKDUUVORJJSIR-UHFFFAOYSA-N PRKDUUVORJJSIR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641311 CCMSLIB00013641311 35759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804974 0.0 7.0 0.0 404.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35759 1 3-hydroxyoctadecanoyl phenethylamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 404.352 403.345 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1ccccc1 """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29)""" """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 404.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO2 PRKDUUVORJJSIR-UHFFFAOYSA-N PRKDUUVORJJSIR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641311 CCMSLIB00013641311 36599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804974 0.0 7.0 0.0 404.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36599 1 3-hydroxyoctadecanoyl phenethylamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 404.352 403.345 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1ccccc1 """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29)""" """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 404.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO2 PRKDUUVORJJSIR-UHFFFAOYSA-N PRKDUUVORJJSIR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641311 CCMSLIB00013641311 36684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804974 0.0 7.0 0.0 404.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36684 1 3-hydroxyoctadecanoyl phenethylamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 404.352 403.345 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1ccccc1 """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29)""" """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 404.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO2 PRKDUUVORJJSIR-UHFFFAOYSA-N PRKDUUVORJJSIR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641311 CCMSLIB00013641311 36295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804974 0.0 7.0 0.0 404.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36295 1 3-hydroxyoctadecanoyl phenethylamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 404.352 403.345 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1ccccc1 """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29)""" """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 404.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO2 PRKDUUVORJJSIR-UHFFFAOYSA-N PRKDUUVORJJSIR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641311 CCMSLIB00013641311 36519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804974 0.0 7.0 0.0 404.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36519 1 3-hydroxyoctadecanoyl phenethylamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 404.352 403.345 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1ccccc1 """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29)""" """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 404.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO2 PRKDUUVORJJSIR-UHFFFAOYSA-N PRKDUUVORJJSIR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641311 CCMSLIB00013641311 36988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804974 0.0 7.0 0.0 404.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36988 1 3-hydroxyoctadecanoyl phenethylamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 404.352 403.345 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1ccccc1 """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29)""" """InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 404.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO2 PRKDUUVORJJSIR-UHFFFAOYSA-N PRKDUUVORJJSIR Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641311 CCMSLIB00010113456 57131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804953 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57131 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00005884986 57267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.804944 0.0 6.0 0.0 372.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57267 1 Myristoylcarnitine - eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 372.311 0.0 1 29874-09-7 CCCCCCCCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/p+1/t19-/m1/s1 1 Positive GNPS-LIBRARY 372.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold PSHXNVGSVNEJBD-LJQANCHMSA-O PSHXNVGSVNEJBD mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884986 CCMSLIB00005884986 57235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.804944 0.0 6.0 0.0 372.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57235 1 Myristoylcarnitine - eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 372.311 0.0 1 29874-09-7 CCCCCCCCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/p+1/t19-/m1/s1 1 Positive GNPS-LIBRARY 372.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold PSHXNVGSVNEJBD-LJQANCHMSA-O PSHXNVGSVNEJBD Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884986 CCMSLIB00012079084 19841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.8049 2.10531 10.0 0.0010070801 478.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19841 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00013576350 52875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.804895 0.98701 12.0 0.0009765625 989.419 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52875 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00004692250 31691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.804802 0.0 6.0 0.0 314.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31691 1 feruloyltyramine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001187 [M+H]+ 314.139 0.0 1 COc1cc(/C=C/C(O)=NCCc2ccc(O)cc2)ccc1O InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ 3 positive MONA 314.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H19NO4 NPNNKDMSXVRADT-WEVVVXLNSA-N NPNNKDMSXVRADT Benzenoids Phenols Methoxyphenols Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692250 CCMSLIB00016341804 38075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804758 2.02886 12.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38075 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00013576230 50124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804748 0.0 10.0 0.0 633.178 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50124 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576230 CCMSLIB00003136619 51455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804724 16.07788 9.0 0.005004883 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51455 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00003136619 79517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.804724 16.07788 9.0 0.005004883 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79517 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00016341958 18721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804717 1.87298 8.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18721 1 Lysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 521.395 520.388 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1209 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-15-5-4-6-24(31)28(36)37/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-24(28(36)37)6-4-5-15-31/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 QOGCGPWSVPXUGE-KIQQKNDJSA-N QOGCGPWSVPXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341958 CCMSLIB00016211594 34758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804696 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34758 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 37098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.804696 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37098 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011435676 75495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804684 1.75814 6.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75495 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011435676 32434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804684 1.75814 6.0 0.0009765625 555.453 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32434 1 Trp-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 555.452 554.445 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C35H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h23-26,29,33,36H,2-22,27-28H2,1H3,(H,37,38)(H,39,40) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 555.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H58N2O3 WRRBCDNZTMIHTN-UHFFFAOYSA-N WRRBCDNZTMIHTN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435676 CCMSLIB00011436162 822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804668 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_822 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 1103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804668 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1103 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 1071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804668 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1071 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00010122956 78825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804529 0.0 6.0 0.0 205.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78825 1 Bisabolol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""" 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122956 CCMSLIB00006452087 58406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804519 96.74586 6.0 0.018005371 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58406 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00003136765 72844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804514 0.0 11.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72844 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00003136765 72837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804514 0.0 11.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72837 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00006582282 79340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804496 40.27388 16.0 0.019989014 496.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79340 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00016211594 29957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804466 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29957 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 59050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.804466 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59050 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016339611 2595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.804433 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2595 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 2525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.804433 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2525 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 2587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.804433 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2587 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 2530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.804433 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2530 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 2517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.804433 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2517 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 2575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.804433 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2575 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016341971 12148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804403 2.05379 11.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12148 1 Proline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 490.352 489.345 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47NO5/c1-17(6-9-25(32)33)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)31)30-14-4-5-23(30)27(34)35/h17-24,26,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO5 NRWGNVIJVMUVAB-PRGAIKFVSA-N NRWGNVIJVMUVAB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341971 CCMSLIB00013640959 80510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80510 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 80270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80270 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 80091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80091 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 80254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80254 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 79999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79999 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 80366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80366 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 50234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50234 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 80218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80218 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 80447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80447 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 50244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50244 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 50175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50175 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 80368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80368 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 50315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50315 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 50351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50351 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 50337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50337 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00013640959 80107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804318 0.0 7.0 0.0 261.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80107 1 3-hydroxybutyroyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 261.156 260.148 1 CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1""" """InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 261.156 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H20N4O4 MSWOZZPDRWLULM-MLWJPKLSSA-N MSWOZZPDRWLULM Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640959 CCMSLIB00016341971 11262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804269 2.05379 13.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11262 1 Proline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 490.352 489.345 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47NO5/c1-17(6-9-25(32)33)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)31)30-14-4-5-23(30)27(34)35/h17-24,26,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO5 NRWGNVIJVMUVAB-PRGAIKFVSA-N NRWGNVIJVMUVAB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341971 CCMSLIB00011432756 9141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804258 5.16194 8.0 0.0029907227 579.382 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9141 1 Trp-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29+,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432756 CCMSLIB00006582354 80525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804212 1.9834 12.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80525 1 Val-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-VBPAPOGFSA-N DWKUILAFNXKAFN Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582354 CCMSLIB00006582354 80522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804212 1.9834 12.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80522 1 Val-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-VBPAPOGFSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582354 CCMSLIB00006582354 80523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804212 1.9834 12.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80523 1 Val-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-VBPAPOGFSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582354 CCMSLIB00006582354 80529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804212 1.9834 12.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80529 1 Val-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-VBPAPOGFSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582354 CCMSLIB00006582354 80524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804212 1.9834 12.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80524 1 Val-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-VBPAPOGFSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582354 CCMSLIB00006582354 80528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804212 1.9834 12.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80528 1 Val-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-VBPAPOGFSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582354 CCMSLIB00011432653 9103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804175 2.06211 10.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9103 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432653 CCMSLIB00011432653 9092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804175 2.06211 10.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9092 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432653 CCMSLIB00005464535 19412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.804157 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19412 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00011432471 9182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804146 0.0 15.0 0.0 463.389 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9182 1 Putrescine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 463.389 462.382 1 NCCCCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O InChI=1S/C28H50N2O3/c1-18(6-9-25(33)30-15-5-4-14-29)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(31)16-19(27)17-24(26)32/h18-24,26,31-32H,4-17,29H2,1-3H3,(H,30,33)/t18-,19+,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1 1 Positive BILELIB19 463.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H50N2O3 LHLFDMOBWVGAJE-XFHNMMOESA-N LHLFDMOBWVGAJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432471 CCMSLIB00005736064 6331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804128 0.0 10.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6331 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00006582482 41801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804093 3.65955 12.0 0.0020141602 550.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41801 1 Citrulline-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 550.385 549.378 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51N3O6/c1-17(6-9-25(36)33-23(27(37)38)5-4-14-32-28(31)39)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-24(26)35/h17-24,26,34-35H,4-16H2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 550.385 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O6 HBYDOWCFSJCMMZ-QCFKXZTJSA-N HBYDOWCFSJCMMZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582482 CCMSLIB00012176430 27831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804074 0.0 6.0 0.0 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27831 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00011432465 62755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804049 3.86294 17.0 0.0020141602 521.408 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62755 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00016339515 75192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75192 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 76323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76323 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 75576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75576 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 76235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76235 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 75316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75316 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 75275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75275 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 75184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75184 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 76279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76279 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 75724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75724 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 75087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75087 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 76188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76188 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 75530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75530 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 76239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76239 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 75227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75227 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 76174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76174 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 75100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75100 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 76325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76325 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 76227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76227 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 75640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75640 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 76192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76192 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 75363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75363 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 76214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76214 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 75045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75045 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00003136765 3566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804027 0.0 11.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3566 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00016339515 75077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75077 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00003136765 3562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804027 0.0 11.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3562 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00016339515 75860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75860 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00016339515 75349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.804027 0.0 8.0 0.0 231.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75349 1 Candidate Lysine-C5:0 (delta mass:84.0573) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 231.17 231.17 0 CCCCC(=O)NC(CCCCN)C(=O)O InChI=1S/C11H22N2O3/c1-2-3-7-10(14)13-9(11(15)16)6-4-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 231.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H22N2O3 QJVATVNUTAKZJF-UHFFFAOYSA-N QJVATVNUTAKZJF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339515 CCMSLIB00011436162 57957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804024 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57957 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 57919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804024 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57919 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 57674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804024 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57674 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011432526 38255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.804016 3.6967 8.0 0.001953125 528.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38255 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00011432526 38590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.804016 3.6967 8.0 0.001953125 528.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38590 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00011432526 38454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.804016 3.6967 8.0 0.001953125 528.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38454 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00011432526 37022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.804016 3.6967 8.0 0.001953125 528.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_37022 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00011432526 37745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.804016 3.6967 8.0 0.001953125 528.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_37745 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00011432526 37211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.804016 3.6967 8.0 0.001953125 528.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_37211 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00011432526 38271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.804016 3.6967 8.0 0.001953125 528.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38271 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00011432526 37231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.804016 3.6967 8.0 0.001953125 528.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_37231 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00011432526 37823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.804016 3.6967 8.0 0.001953125 528.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_37823 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00011432526 37268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.804016 3.6967 8.0 0.001953125 528.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_37268 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00011432526 37805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.804016 3.6967 8.0 0.001953125 528.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_37805 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00011432526 36927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.804016 3.6967 8.0 0.001953125 528.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36927 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00006582006 20839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.804006 2.02907 12.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20839 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582006 CCMSLIB00006582006 20823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.804006 2.02907 12.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20823 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582006 CCMSLIB00006582006 64175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804006 2.02907 12.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64175 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582006 CCMSLIB00006582006 64191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.804006 2.02907 12.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64191 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582006 CCMSLIB00005464545 56749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.803916 2.32953 11.0 0.0010070801 432.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56749 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 432.31 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464545 CCMSLIB00005464860 24992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.803912 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24992 1 """(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-DNMBCGTGSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464860 CCMSLIB00005464860 25131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.803912 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25131 1 """(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-DNMBCGTGSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464860 CCMSLIB00006582336 84761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.803881 0.0 10.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84761 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582336 CCMSLIB00006582336 84763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.803881 0.0 10.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84763 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582336 CCMSLIB00006582336 84759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.803881 0.0 10.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84759 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582336 CCMSLIB00011432559 17398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.803872 1.79713 10.0 0.0010375977 577.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17398 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432559 CCMSLIB00005464791 27089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.803867 0.0 13.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27089 1 """(4R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-6,10,13-trimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C(C)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C25H42O5/c1-13(5-8-21(28)29)16-6-7-17-22-19(12-20(27)25(16,17)4)24(3)10-9-15(26)11-18(24)14(2)23(22)30/h13-20,22-23,26-27,30H,5-12H2,1-4H3,(H,28,29)/t13-,14?,15-,16-,17+,18+,19+,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 BHHUWPSLCSJSDB-WAKSLWFVSA-N BHHUWPSLCSJSDB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464791 CCMSLIB00006581974 72346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.803853 0.0 10.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72346 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00012814225 40284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.803797 32.74373 7.0 0.012023926 367.201 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40284 1 Z3687055401 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 367.213 366.206 1 O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O InChI=1S/C21H26N4O2/c26-20-11-15(13-25-9-8-22-14-25)10-19(20)24-21(27)7-3-4-16-12-23-18-6-2-1-5-17(16)18/h1-2,5-6,8-9,12,14-15,19-20,23,26H,3-4,7,10-11,13H2,(H,24,27)/t15?,19-,20-/m1/s1 FWARWEZLGANPJW-YUZWYKEKSA-N 1 Positive MSNLIB-POSITIVE 367.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H26N4O2 FWARWEZLGANPJW-YUZWYKEKSA-N FWARWEZLGANPJW Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012814225 CCMSLIB00010114531 26555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.803737 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26555 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00003135413 47275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80368 3.23514 11.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47275 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00011435469 36877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80367 3.08597 9.0 0.0010070801 326.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36877 1 amylamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 326.342 325.334 1 CCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 326.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H43NO ZUVJPPGVSJMBKU-UHFFFAOYSA-N ZUVJPPGVSJMBKU Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435469 CCMSLIB00011435469 36980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80367 3.08597 9.0 0.0010070801 326.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36980 1 amylamine-C16:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 326.342 325.334 1 CCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 326.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H43NO ZUVJPPGVSJMBKU-UHFFFAOYSA-N ZUVJPPGVSJMBKU Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435469 CCMSLIB00006584991 40567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.803665 2.26661 10.0 0.0010070801 444.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40567 1 Ser-UDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584991 CCMSLIB00005465123 74242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.803643 0.0 14.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74242 1 """((4R)-4-((3R,5S,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 430.295 465.309 1 C[C@H](CCC(NCC(O)=O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1""" 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465123 CCMSLIB00013576248 76261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80364 0.0 7.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76261 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00013576248 76260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80364 0.0 7.0 0.0 345.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76260 1 Isomalt (known structural isomers: 2; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 345.139 344.132 1 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 345.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 SERLAGPUMNYUCK-BLEZHGCXSA-N SERLAGPUMNYUCK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576248 CCMSLIB00006583704 6 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.803599 2.02907 15.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_6 1 Ser-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24-,26-,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-AYYILLNLSA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583704 CCMSLIB00011432767 17344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.803547 2.1123 14.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17344 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432767 CCMSLIB00012728788 7716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.803416 0.0 7.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7716 1 """2,4,6-Tri-tert-butylphenol""" ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O PFEFOYRSMXVNEL-UHFFFAOYSA-N 1 Positive ECRFS_DB 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728788 CCMSLIB00013576591 49329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.803414 0.0 9.0 0.0 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49329 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00005464535 35289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.803401 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35289 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00010103136 8734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.803361 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8734 1 L-arginine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 175.119 0.0 1 N=C(N)NCCC[C@H](N)C(=O)O """InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1""" 3 Positive BERKELEY-LAB 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103136 CCMSLIB00011432542 79793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80334 1.74582 6.0 0.0009765625 559.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79793 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 559.372 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 559.372 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432542 CCMSLIB00003136619 43422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.803334 16.07788 11.0 0.005004883 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43422 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00003136619 2959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.803334 16.07788 11.0 0.005004883 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2959 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00016341133 58434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80332 0.0 10.0 0.0 423.338 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58434 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 58076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80332 0.0 10.0 0.0 423.338 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58076 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 57994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80332 0.0 10.0 0.0 423.338 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57994 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00006582116 450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.803288 39.5819 16.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_450 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00006582141 2910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.803269 0.0 6.0 0.0 529.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2910 1 Asn-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 529.325 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-7-25(34)30-22(26(35)36)14-24(29)33)18-5-6-19-17-13-23(32)21-12-16(31)8-10-28(21,3)20(17)9-11-27(18,19)2/h15-23,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,27-,28-/m1/s1 2 Positive BILELIB19 529.325 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 XQJIILAERQSYBD-BPSWRIOVSA-N XQJIILAERQSYBD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582141 CCMSLIB00013640804 52087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52087 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 52078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52078 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 52037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52037 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 52125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52125 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 26792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26792 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 26774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26774 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 26751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26751 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 52151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52151 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 26738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26738 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 52067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52067 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 52166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52166 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 26644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26644 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 26565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26565 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 52175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52175 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 26713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26713 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 26659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26659 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 26627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26627 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00013640804 52142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80325 0.0 6.0 0.0 204.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52142 1 3-hydroxybutyroyl 2-aminopentanoic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 204.123 203.116 1 CCC[C@H](NC(=O)CC(C)O)C(=O)O """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1""" """InChI=1S/C9H17NO4/c1-3-4-7(9(13)14)10-8(12)5-6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,7-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO4 VISUIOLUOGBWOZ-MLWJPKLSSA-N VISUIOLUOGBWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640804 CCMSLIB00005435524 19252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.803239 2.24641 13.0 0.0010070801 448.307 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19252 1 glycohyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 32747-08-03 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435524 CCMSLIB00003136870 76777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.803209 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76777 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 77296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.803209 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77296 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 76771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.803209 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76771 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005435532 81075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.803207 2.31871 10.0 0.0010070801 434.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81075 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00006582524 41765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.803149 2.12304 14.0 0.0010070801 474.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41765 1 Val-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 474.357 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 474.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582524 CCMSLIB00005463909 80759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.803104 2.73333 12.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80759 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00006582280 35235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.803103 0.0 18.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35235 1 Pro-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582280 CCMSLIB00005465622 84294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.803102 2.57378 11.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84294 1 """(4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@@]12[C@@H](O)[C@@H](O)[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-CRKPLTDNSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465622 CCMSLIB00005435519 77876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80304 2.43079 11.0 0.0010070801 414.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77876 1 glycodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 414.301 449.314 1 360-65-6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17-,18+,19-,20+,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 414.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-ZMBDPXIHSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435519 CCMSLIB00016211594 59020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.803036 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_59020 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 57891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.803036 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57891 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582454 56726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.803027 2.09663 10.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56726 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582454 CCMSLIB00006582454 56826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.803027 2.09663 10.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56826 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582454 CCMSLIB00006582454 56695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.803027 2.09663 10.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56695 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582454 CCMSLIB00006582454 56014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.803027 2.09663 10.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56014 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582454 CCMSLIB00006582454 56143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.803027 2.09663 10.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56143 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582454 CCMSLIB00006582454 55961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.803027 2.09663 10.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55961 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582454 CCMSLIB00010124781 4350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80302 3.71334 9.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4350 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124781 CCMSLIB00016341882 79 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.802976 3.54994 9.0 0.0020141602 567.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00005465439 30374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802968 0.0 13.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30374 1 """methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 371.294 388.298 1 [H][C@@]12CC[C@]3([H])C=CCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@]2(CC[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H40O3 HDXFKPPIKDSQGU-HFCBJCDPSA-N HDXFKPPIKDSQGU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465439 CCMSLIB00006582191 49818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802949 2.25638 12.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49818 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582191 CCMSLIB00004721671 62742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80292 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62742 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 62737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80292 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62737 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 62728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80292 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62728 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 62718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.80292 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62718 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00005768427 49781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802902 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49781 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00006582177 63488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80283 4.22844 9.0 0.0020141602 476.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63488 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00016212588 79905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.802778 4.29148 6.0 0.0009918213 231.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79905 1 4-cyanobenzoic-acid_piperidin-4-ol [CCS=158.7259979248047] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 231.114 230.106 1 N#Cc1ccc(C(=O)OC2CCNCC2)cc1 InChI=1S/C13H14N2O2/c14-9-10-1-3-11(4-2-10)13(16)17-12-5-7-15-8-6-12/h1-4,12,15H,5-8H2 1 Positive GNPS-ION-MOBILITY-LIBRARY 231.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold H3N VKUSJMABNAJSNF-UHFFFAOYSA-N VKUSJMABNAJSNF Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212588 CCMSLIB00016212588 79953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.802778 4.29148 6.0 0.0009918213 231.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79953 1 4-cyanobenzoic-acid_piperidin-4-ol [CCS=158.7259979248047] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 231.114 230.106 1 N#Cc1ccc(C(=O)OC2CCNCC2)cc1 InChI=1S/C13H14N2O2/c14-9-10-1-3-11(4-2-10)13(16)17-12-5-7-15-8-6-12/h1-4,12,15H,5-8H2 1 Positive GNPS-ION-MOBILITY-LIBRARY 231.114 UPDATE-SINGLE-ANNOTATED-GOLD Gold H3N VKUSJMABNAJSNF-UHFFFAOYSA-N VKUSJMABNAJSNF Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212588 CCMSLIB00005464545 56748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802718 2.32953 11.0 0.0010070801 432.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56748 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 432.31 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464545 CCMSLIB00005465339 41830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.802715 0.0 15.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41830 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00010110864 53761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.802713 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53761 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00005464808 80863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802673 2.52178 12.0 0.0009765625 387.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80863 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00006582563 77845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.802665 29.4207 15.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77845 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582563 CCMSLIB00006582563 77828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.802665 29.4207 15.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77828 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582563 CCMSLIB00006114412 77486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.802621 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77486 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00011432562 26044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80262 1.59465 8.0 0.0009765625 612.402 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26044 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00011436162 8322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.802595 0.0 8.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8322 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 8606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.802595 0.0 8.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8606 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 8563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.802595 0.0 8.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8563 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00016347745 24617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80256 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24617 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00005464717 16213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.802546 2.83475 13.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16213 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464717 CCMSLIB00006582290 23572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.802532 1.79713 10.0 0.0010375977 577.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23572 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582290 CCMSLIB00016347745 9294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.802495 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9294 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00006680127 64836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802479 1.83108 12.0 0.0009765625 533.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64836 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 3 positive MONA 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127 CCMSLIB00011432542 422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.802476 0.0 7.0 0.0 559.372 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_422 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 559.372 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 559.372 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432542 CCMSLIB00011432465 25718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.802434 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25718 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 25839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.802434 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25839 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 25807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.802434 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25807 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 25298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.802434 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25298 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 25407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.802434 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25407 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 25295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.802434 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25295 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00005464535 29827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.80241 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29827 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00013576591 57072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.802391 1.55448 7.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57072 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00010109926 68089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.802362 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68089 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005465336 36716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.802348 4.89427 14.0 0.0019836426 405.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36716 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00010109926 55576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802341 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55576 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005463721 11655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802333 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11655 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00006582716 79687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.802325 2.05886 10.0 0.0009765625 474.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79687 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 474.321 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 474.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582716 CCMSLIB00005464545 16825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802287 2.32953 11.0 0.0010070801 432.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16825 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 432.31 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464545 CCMSLIB00006582471 66631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802203 0.0 12.0 0.0 456.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66631 1 Val-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 456.347 491.361 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)9-6-17(3)20-7-8-21-19-15-24(32)23-14-18(31)10-12-29(23,5)22(19)11-13-28(20,21)4/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,26?,28-,29-/m1/s1 2 Positive BILELIB19 456.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 STPSGKIPCULXDW-RZUWVZROSA-N STPSGKIPCULXDW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582471 CCMSLIB00016347745 47031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802137 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_47031 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00006402335 37793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802111 0.0 10.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37793 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402335 CCMSLIB00006402335 37829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802111 0.0 10.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37829 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402335 CCMSLIB00006114416 49948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.802061 0.0 7.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49948 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114416 CCMSLIB00006582135 83814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802061 0.0 10.0 0.0 446.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83814 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00006582135 83817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.802061 0.0 10.0 0.0 446.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83817 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00012306543 35062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.802048 0.0 10.0 0.0 432.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35062 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 432.311 449.314 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 GHCZAUBVMUEKKP-GYPHWSFCSA-N 1 Positive MSNLIB-POSITIVE 432.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012306543 CCMSLIB00016211594 19678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.802027 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19678 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 22918 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.802027 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22918 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582343 60745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.802012 2.03719 10.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60745 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582343 CCMSLIB00016346990 66339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.802004 64.71816 6.0 0.015991211 247.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66339 1 Homocysteine thiolactone_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.09 246.083 1 Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:748 O=C1SCC[C@@H]1NCc1c[nH]c2ccccc12 InChI=1S/C13H14N2OS/c16-13-12(5-6-17-13)15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,12,14-15H,5-6,8H2/t12-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2OS BNVZLBZBVRCQOF-LBPRGKRZSA-N BNVZLBZBVRCQOF Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346990 CCMSLIB00016346990 66286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.802004 64.71816 6.0 0.015991211 247.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66286 1 Homocysteine thiolactone_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.09 246.083 1 Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:748 O=C1SCC[C@@H]1NCc1c[nH]c2ccccc12 InChI=1S/C13H14N2OS/c16-13-12(5-6-17-13)15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,12,14-15H,5-6,8H2/t12-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2OS BNVZLBZBVRCQOF-LBPRGKRZSA-N BNVZLBZBVRCQOF Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346990 CCMSLIB00016346990 39304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.802004 64.71816 6.0 0.015991211 247.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39304 1 Homocysteine thiolactone_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.09 246.083 1 Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:748 O=C1SCC[C@@H]1NCc1c[nH]c2ccccc12 InChI=1S/C13H14N2OS/c16-13-12(5-6-17-13)15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,12,14-15H,5-6,8H2/t12-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2OS BNVZLBZBVRCQOF-LBPRGKRZSA-N BNVZLBZBVRCQOF Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346990 CCMSLIB00016346990 39264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.802004 64.71816 6.0 0.015991211 247.074 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39264 1 Homocysteine thiolactone_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 247.09 246.083 1 Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:748 O=C1SCC[C@@H]1NCc1c[nH]c2ccccc12 InChI=1S/C13H14N2OS/c16-13-12(5-6-17-13)15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,12,14-15H,5-6,8H2/t12-/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 247.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14N2OS BNVZLBZBVRCQOF-LBPRGKRZSA-N BNVZLBZBVRCQOF Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346990 CCMSLIB00016339611 86320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.801983 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86320 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 86371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.801983 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86371 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 86303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.801983 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86303 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00006582176 22316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.801951 30.37263 15.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22316 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582176 CCMSLIB00006582176 22348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.801951 30.37263 15.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22348 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582176 CCMSLIB00016211594 66336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.801929 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66336 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013576350 76263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.801865 0.98701 9.0 0.0009765625 989.419 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76263 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00005465223 6931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.801773 2.10531 13.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6931 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00005465223 6913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.801773 2.10531 13.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6913 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00012870523 48545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.8017 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48545 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 48573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.8017 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48573 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 48641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.8017 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48641 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 82586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8017 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82586 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 82637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8017 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82637 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 82749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8017 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82749 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00016341892 49328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.801678 0.0 9.0 0.0 528.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49328 1 3-Hydroxyanthranilic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.331 527.325 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1406 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H45NO6/c1-17(7-10-26(35)36)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(15-18(30)16-25(27)34)32-28-20(29(37)38)5-4-6-24(28)33/h4-6,17-19,21-23,25,27,32-34H,7-16H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,25-,27+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.331 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H45NO6 HBBRISHTVFESGE-KGNFGCGWSA-N HBBRISHTVFESGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341892 CCMSLIB00016341892 49326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.801678 0.0 9.0 0.0 528.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49326 1 3-Hydroxyanthranilic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.331 527.325 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1406 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H45NO6/c1-17(7-10-26(35)36)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(15-18(30)16-25(27)34)32-28-20(29(37)38)5-4-6-24(28)33/h4-6,17-19,21-23,25,27,32-34H,7-16H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,25-,27+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.331 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H45NO6 HBBRISHTVFESGE-KGNFGCGWSA-N HBBRISHTVFESGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341892 CCMSLIB00016341892 49330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.801678 0.0 9.0 0.0 528.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49330 1 3-Hydroxyanthranilic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.331 527.325 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1406 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H45NO6/c1-17(7-10-26(35)36)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(15-18(30)16-25(27)34)32-28-20(29(37)38)5-4-6-24(28)33/h4-6,17-19,21-23,25,27,32-34H,7-16H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,25-,27+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.331 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H45NO6 HBBRISHTVFESGE-KGNFGCGWSA-N HBBRISHTVFESGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341892 CCMSLIB00006582018 3328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.8016 2.25638 12.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3328 1 Ala-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-ZNFFIOPCSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582018 CCMSLIB00003135413 28790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.8016 3.23514 11.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28790 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00006114412 81140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.8016 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81140 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00012079085 30512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.801501 0.0 12.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30512 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00012079085 30521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.801501 0.0 12.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30521 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00012079085 30509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.801501 0.0 12.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30509 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00010111331 6408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.801439 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6408 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00016339611 86372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.801439 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86372 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 86321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.801439 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86321 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 86304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.801439 3.91616 10.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86304 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00010114531 43175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.801439 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43175 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00016211594 84087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.801426 3.72374 8.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84087 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464834 38892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.801407 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38892 1 """(R)-4-((3R,5S,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-DNZDVJRKSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464834 CCMSLIB00003135625 38468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.801382 0.0 7.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38468 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005464717 12588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.801362 0.0 13.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12588 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464717 CCMSLIB00010113456 7893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.801262 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7893 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010113456 7976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.801262 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7976 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010113456 7915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.801262 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7915 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010113456 7894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.801262 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7894 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00016211594 8816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.801244 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8816 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005884962 66841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.801222 0.0 6.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66841 1 D-SORBITOL - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1 50-70-4 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 1 Positive GNPS-LIBRARY 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884962 CCMSLIB00016211594 11226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.801208 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11226 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 54883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.801208 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54883 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 70398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.801182 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70398 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 1490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.801182 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1490 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582029 2928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80112 0.0 10.0 0.0 572.367 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2928 1 Citrulline-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 572.367 549.378 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O6/c1-17(6-9-25(36)33-23(27(37)38)5-4-14-32-28(31)39)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-24(26)35/h17-24,26,34-35H,4-16H2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 572.367 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O6 HBYDOWCFSJCMMZ-DEGPTPIDSA-N HBYDOWCFSJCMMZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582029 CCMSLIB00005464408 54145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.80111 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54145 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00011432569 22110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.801091 0.0 11.0 0.0 572.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22110 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432569 CCMSLIB00006582245 78644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.801075 2.1123 13.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78644 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00000847737 13600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80107 0.0 6.0 0.0 257.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13600 1 NCGC00247503-02!(3R)-8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 257.081 256.074 1 OC1=CC=C(C=C1)[C@H]2CC3=C(C(=O)O2)C(O)=CC=C3 InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2/t13-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 257.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O4 DGKDFNDHPXVXHW-CYBMUJFWSA-N DGKDFNDHPXVXHW Organoheterocyclic compounds Benzopyrans 2-benzopyrans Coumarins Isocoumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847737 CCMSLIB00005465655 87126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.801031 0.0 10.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87126 1 """(4R)-4-((3S,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 [H][C@@]12[C@@H](O)[C@@H](O)[C@]3([H])C[C@@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-UGHKWEQFSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465655 CCMSLIB00013640956 51844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.800998 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51844 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 51840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.800998 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51840 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00012880195 30045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.80083 0.0 6.0 0.0 252.103 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30045 1 AKOS033458400 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 252.103 251.096 1 Cc1cc(C(=O)NC2(C(=O)O)CCC2)cc(F)c1 InChI=1S/C13H14FNO3/c1-8-5-9(7-10(14)6-8)11(16)15-13(12(17)18)3-2-4-13/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18) MOJQKAMWTWSZTP-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 252.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H14FNO3 MOJQKAMWTWSZTP-UHFFFAOYSA-N MOJQKAMWTWSZTP mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012880195 CCMSLIB00006583668 18056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.800824 1.81736 12.0 0.0009765625 537.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18056 1 Gln-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-UUPIKFERSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583668 CCMSLIB00006115569 3319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.800704 8.87765 14.0 0.0039978027 450.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3319 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115569 CCMSLIB00005435524 40824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.800673 0.0 13.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40824 1 glycohyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 32747-08-03 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435524 CCMSLIB00016211594 28202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.800635 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28202 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 74444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.800635 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74444 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005788126 67832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.80061 2.61622 12.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67832 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00010114531 38309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.800562 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38309 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005464716 48412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.800471 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48412 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00016348540 57445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.800467 0.0 6.0 0.0 189.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57445 1 alpha-Methylalanine_acetoacetamide (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 189.123 188.116 1 acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1128 CC(CC(N)=O)NC(C)(C)C(=O)O InChI=1S/C8H16N2O3/c1-5(4-6(9)11)10-8(2,3)7(12)13/h5,10H,4H2,1-3H3,(H2,9,11)(H,12,13) 1 Positive GNPS-ALKYLAMINES-LIBRARY 189.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H16N2O3 XXHAYTYVVPLJGE-UHFFFAOYSA-N XXHAYTYVVPLJGE Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016348540 CCMSLIB00016211594 57451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.800453 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57451 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 26884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.800453 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26884 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00000577990 81906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.800417 2.92518 6.0 0.0010070801 344.279 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81906 1 LAUROYLCARNITINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 344.28 343.272 0 1871199 168381 [O-]C(=O)C[C@@H](OC(=O)CCCCCCCCCCC)C[N+](C)(C)C InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1 1 Positive GNPS-EMBL-MCF 344.28 UPDATE-SINGLE-ANNOTATED-GOLD Gold FUJLYHJROOYKRA-QGZVFWFLSA-N FUJLYHJROOYKRA Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577990 CCMSLIB00016341890 836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.800359 5.66031 11.0 0.0029907227 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_836 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00016357544 48304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80031 10.64022 6.0 0.005004883 470.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48304 1 Histamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 470.374 469.367 1 Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1398 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47N3O2/c1-19(4-9-27(33)34)24-7-8-25-23-6-5-20-16-21(31-15-12-22-17-30-18-32-22)10-13-28(20,2)26(23)11-14-29(24,25)3/h17-21,23-26,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t19-,20-,21?,23+,24-,25+,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 470.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O2 GMBIPPMEFUHRDH-JLFSZYEKSA-N GMBIPPMEFUHRDH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357544 CCMSLIB00016211594 34602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.800308 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34602 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 65607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.800308 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65607 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341890 81 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.800249 3.81205 9.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00016211594 40324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.800246 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_40324 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 20028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.800246 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20028 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 41365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.800197 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41365 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 62234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.800197 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62234 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006114412 4166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.800142 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4166 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005464899 18826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.800141 0.0 13.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18826 1 """(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)/C=C/C(O)=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h4,9,14-21,25-26H,5-8,10-13H2,1-3H3,(H,27,28)/b9-4+/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 RFZOTNNDUHYGNN-RQBLKUNCSA-N RFZOTNNDUHYGNN Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464899 CCMSLIB00012883834 7910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.800141 0.0 6.0 0.0 232.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7910 1 2-benzoyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 232.097 231.09 1 O=C(c1ccccc1)N1CC2CC1(C(=O)O)C2 InChI=1S/C13H13NO3/c15-11(10-4-2-1-3-5-10)14-8-9-6-13(14,7-9)12(16)17/h1-5,9H,6-8H2,(H,16,17) JNYOJLXLGJTEEB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 232.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H13NO3 JNYOJLXLGJTEEB-UHFFFAOYSA-N JNYOJLXLGJTEEB mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012883834 CCMSLIB00012281750 468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.800115 0.0 10.0 0.0 1034.55 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_468 1 Tomatine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 1034.55 1033.55 1 C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 REJLGAUYTKNVJM-SGXCCWNXSA-N 1 Positive MSNLIB-POSITIVE 1034.55 UPDATE-SINGLE-ANNOTATED-GOLD Gold C50H83NO21 REJLGAUYTKNVJM-SGXCCWNXSA-N REJLGAUYTKNVJM Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012281750 CCMSLIB00011432465 22159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80011 1.87294 20.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22159 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00016341888 822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.80002 5.53472 9.0 0.0030517578 551.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_822 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00016341892 20243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.799994 0.0 11.0 0.0 528.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20243 1 3-Hydroxyanthranilic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.331 527.325 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1406 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H45NO6/c1-17(7-10-26(35)36)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(15-18(30)16-25(27)34)32-28-20(29(37)38)5-4-6-24(28)33/h4-6,17-19,21-23,25,27,32-34H,7-16H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,25-,27+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.331 UPDATE-SINGLE-ANNOTATED-GOLD Gold HBBRISHTVFESGE-KGNFGCGWSA-N HBBRISHTVFESGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341892 CCMSLIB00016341892 20247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.799994 0.0 11.0 0.0 528.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20247 1 3-Hydroxyanthranilic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.331 527.325 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1406 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H45NO6/c1-17(7-10-26(35)36)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(15-18(30)16-25(27)34)32-28-20(29(37)38)5-4-6-24(28)33/h4-6,17-19,21-23,25,27,32-34H,7-16H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,25-,27+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.331 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H45NO6 HBBRISHTVFESGE-KGNFGCGWSA-N HBBRISHTVFESGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341892 CCMSLIB00016341892 20251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.799994 0.0 11.0 0.0 528.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20251 1 3-Hydroxyanthranilic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.331 527.325 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1406 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H45NO6/c1-17(7-10-26(35)36)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(15-18(30)16-25(27)34)32-28-20(29(37)38)5-4-6-24(28)33/h4-6,17-19,21-23,25,27,32-34H,7-16H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,25-,27+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.331 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H45NO6 HBBRISHTVFESGE-KGNFGCGWSA-N HBBRISHTVFESGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341892 CCMSLIB00016211594 56506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.799951 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56506 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 26037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.799951 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26037 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00010114531 31055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.799864 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31055 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006582714 31533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.799864 4.09107 9.0 0.0020141602 492.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31533 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582714 CCMSLIB00016211594 36587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.799828 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36587 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 41312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.799828 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41312 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464834 67249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.799699 0.0 10.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67249 1 """(R)-4-((3R,5S,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-DNZDVJRKSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464834 CCMSLIB00005464535 21384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.799683 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21384 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00016211594 64325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.799626 3.72374 8.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64325 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464707 56411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.799579 0.0 13.0 0.0 343.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56411 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 343.263 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 343.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464707 CCMSLIB00006582245 67850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.79951 2.1123 13.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67850 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00010117335 23160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.799488 19.96587 6.0 0.006011963 301.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_23160 1 9-ethyl-8-[(4-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 301.112 0.0 1 CCn1c(SCc2ccc(C)cc2)nc2c(O)ncnc21 """InChI=1S/C15H16N4OS/c1-3-19-13-12(14(20)17-9-16-13)18-15(19)21-8-11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,16,17,20)""" 3 Positive BERKELEY-LAB 301.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H16N4OS ZCGKFTXIWLYBHQ-UHFFFAOYSA-N ZCGKFTXIWLYBHQ Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117335 CCMSLIB00012870525 25006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.799456 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25006 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 25093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.799456 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25093 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 55027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.799456 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55027 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 55051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.799456 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55051 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 24952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.799456 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24952 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 55106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.799456 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55106 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00003136779 66100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.799448 2.61622 10.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66100 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-2H2O 373.273 408.288 1 81254 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136779 CCMSLIB00012332140 65154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.799436 3.49809 8.0 0.0009765625 279.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65154 1 santacruzamate A ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 279.17 278.163 1 CCOC(=O)NCCCC(=O)NCCc1ccccc1 InChI=1S/C15H22N2O3/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19) HTOYBIILVCHURC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 279.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H22N2O3 HTOYBIILVCHURC-UHFFFAOYSA-N HTOYBIILVCHURC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012332140 CCMSLIB00012332140 65179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.799436 3.49809 8.0 0.0009765625 279.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65179 1 santacruzamate A ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 279.17 278.163 1 CCOC(=O)NCCCC(=O)NCCc1ccccc1 InChI=1S/C15H22N2O3/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19) HTOYBIILVCHURC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 279.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H22N2O3 HTOYBIILVCHURC-UHFFFAOYSA-N HTOYBIILVCHURC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012332140 CCMSLIB00016211594 24367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.799418 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24367 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464834 24991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.799368 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24991 1 """(R)-4-((3R,5S,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-DNZDVJRKSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464834 CCMSLIB00005464834 25130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.799368 2.73333 14.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25130 1 """(R)-4-((3R,5S,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-DNZDVJRKSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464834 CCMSLIB00016211594 31082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.799363 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31082 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 56305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.799363 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56305 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00010110864 6089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.799243 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6089 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00006114412 74627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.799224 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74627 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016340274 49857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.799187 3.16864 6.0 0.0009765625 308.197 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49857 1 Candidate Histidine-C10:1 (delta mass:152.1191) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 308.196 308.196 0 CCCCCCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C16H25N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h8-9,11-12,14H,2-7,10H2,1H3,(H,17,18)(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 308.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H25N3O3 QKQVEENHSWRXBN-UHFFFAOYSA-N QKQVEENHSWRXBN Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340274 CCMSLIB00005768427 364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.799163 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_364 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00006582233 63490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.799159 4.3946 13.0 0.0020141602 458.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63490 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 458.326 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 458.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582233 CCMSLIB00003137650 53677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.799147 3.56766 9.0 0.0010070801 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53677 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 282.28 281.272 1 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3 Positive GNPS-NIST14-MATCHES 282.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137650 CCMSLIB00005465339 79022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.799059 0.0 15.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79022 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00005465139 53553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.798986 2.58711 14.0 0.0010070801 389.267 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53553 1 """(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.268 406.272 1 O[C@H]1CC[C@@]2(C)[C@H](C[C@H](O)[C@]([C@H]3[C@@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC3)([H])[C@@H]2CC4=O)C1 """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.268 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-BENKZWDNSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465139 CCMSLIB00006582006 16673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.798981 40.27388 16.0 0.019989014 496.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16673 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582006 CCMSLIB00016338934 68735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798944 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68735 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 68802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798944 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68802 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 30664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.798944 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30664 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 30392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.798944 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30392 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 68960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798944 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68960 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 30672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.798944 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30672 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 30273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.798944 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30273 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016338934 68966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798944 5.38028 6.0 0.0010070801 187.181 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68966 1 Candidate Cadaverine-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 187.18 187.18 0 CCCCC(=O)NCCCCCN InChI=1S/C10H22N2O/c1-2-3-7-10(13)12-9-6-4-5-8-11/h2-9,11H2,1H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 187.18 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H22N2O DUQASUZZFSUSGG-UHFFFAOYSA-N DUQASUZZFSUSGG Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338934 CCMSLIB00016211594 85438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798908 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85438 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 64479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.798908 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64479 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013015818 85990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.798906 0.0 9.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85990 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00016341987 78761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798876 37.1713 14.0 0.019042969 512.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78761 1 Cysteine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.303 511.297 1 3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1340 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C27H45NO6S/c1-14(4-7-23(31)32)17-5-6-18-24-19(12-22(30)27(17,18)3)26(2)9-8-16(10-15(26)11-21(24)29)28-20(13-35)25(33)34/h14-22,24,28-30,35H,4-13H2,1-3H3,(H,31,32)(H,33,34)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.303 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6S RXNUEJRDSVPAQV-BFKZLIPQSA-N RXNUEJRDSVPAQV Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341987 CCMSLIB00013640956 81883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798872 0.0 8.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81883 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 81880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798872 0.0 8.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81880 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006582177 49537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.798846 2.11422 11.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49537 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00016211594 83778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.798793 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83778 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016354407 17766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17766 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 37712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37712 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 17775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17775 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 37724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37724 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 17786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17786 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 17764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17764 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 17773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17773 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 37733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37733 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 17788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17788 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 37725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37725 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 37720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37720 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 37727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37727 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 17778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17778 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 37719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37719 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 37721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37721 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 17752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17752 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 17757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17757 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 37732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37732 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 37715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37715 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00016354407 17768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798727 0.0 7.0 0.0 294.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17768 1 Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 294.154 293.147 1 alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 1 Positive GNPS-ALKYLAMINES-LIBRARY 294.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H23NO7 DMBPINKXIVDAGJ-DSNCZLQVSA-N DMBPINKXIVDAGJ Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354407 CCMSLIB00006582273 79776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.798612 1.9865 16.0 0.0010375977 522.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79776 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.324 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582273 CCMSLIB00006582078 49817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.798482 2.25638 11.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49817 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582078 CCMSLIB00005465675 15585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798461 0.0 12.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15585 1 """(R)-4-((3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 [H][C@@]12[C@@H](O)[C@H](O)[C@]3([H])C[C@@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-UEARECNKSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465675 CCMSLIB00013576350 85416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.798341 0.98701 9.0 0.0009765625 989.419 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85416 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00005464535 86017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.798281 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86017 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582363 37086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798236 1.70912 8.0 0.0009765625 571.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37086 1 Arg-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 571.383 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-11-26(37)34-24(27(38)39)5-4-14-33-28(31)32)21-9-10-22-20-8-7-18-15-19(35)12-13-29(18,2)23(20)16-25(36)30(21,22)3/h17-25,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,29+,30-/m1/s1 2 Positive BILELIB19 571.383 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 ODCMYURABUZDRD-HZPFSXGQSA-N ODCMYURABUZDRD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582363 CCMSLIB00006582091 10610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.798209 1.79733 6.0 0.0009765625 543.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10610 1 Gln-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 543.34 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-11-26(35)31-23(27(36)37)9-10-25(30)34)20-7-8-21-19-6-5-17-14-18(32)12-13-28(17,2)22(19)15-24(33)29(20,21)3/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18-,19+,20-,21+,22+,23?,24+,28+,29-/m1/s1 2 Positive BILELIB19 543.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 FLXKZFGVFOVEJM-LWMJQZJZSA-N FLXKZFGVFOVEJM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582091 CCMSLIB00012870525 36205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.798185 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36205 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 52762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.798185 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52762 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 52824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.798185 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52824 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 52784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.798185 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52784 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 36316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.798185 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36316 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 36243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.798185 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36243 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00003140107 54195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798173 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54195 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00006582398 81402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.798138 2.1123 11.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81402 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582398 CCMSLIB00006582398 87947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798138 2.1123 11.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87947 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582398 CCMSLIB00016338943 29545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.798077 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29545 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 30592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.798077 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30592 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 28912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.798077 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28912 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 68103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798077 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68103 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 68919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798077 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68919 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 29111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.798077 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29111 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 68448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798077 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68448 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 68215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.798077 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68215 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00006583891 87294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797961 0.0 12.0 0.0 536.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87294 1 Tyr-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 536.337 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 536.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583891 CCMSLIB00010113456 5593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797959 3.71334 8.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5593 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00013576350 71377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.797928 0.0 12.0 0.0 989.418 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71377 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00016341807 37132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797925 1.88181 9.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37132 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00016341776 6874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797839 1.96378 7.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6874 1 Dopamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.368 527.361 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1359 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 YONLLRSOPWDTIX-CCEQHBSDSA-N YONLLRSOPWDTIX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341776 CCMSLIB00006584842 9123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797787 1.87311 11.0 0.0009765625 521.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9123 1 Gln-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584842 CCMSLIB00004704781 35134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797757 4.94496 15.0 0.0020141602 407.314 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35134 1 Methyl Deoxycholate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF013718 [M+H]+ 407.316 0.0 1 COC(=O)CCC(C)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15?,16-,17-,18?,19?,20?,21?,22+,24+,25-/m1/s1 3 positive MONA 407.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O4 ZHUOOEGSSFNTNP-HWAYZWBCSA-N ZHUOOEGSSFNTNP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004704781 CCMSLIB00016211594 37580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.797754 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37580 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464535 44587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.797713 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44587 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582015 78658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.79771 3.90202 14.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78658 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00010114531 78850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797705 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78850 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00005464408 39429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.797686 0.0 7.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39429 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00006582527 31485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.797663 4.19327 9.0 0.0020141602 480.334 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31485 1 Ala-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-GQLADQBGSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582527 CCMSLIB00005884962 54011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.797627 0.0 6.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54011 1 D-SORBITOL - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1 50-70-4 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 1 Positive GNPS-LIBRARY 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884962 CCMSLIB00003137100 12075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.79758 0.0 8.0 0.0 256.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12075 1 Spectral Match to Palmitamide from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 256.263 255.256 1 629549 CCCCCCCCCCCCCCCC(=O)N InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) 3 Positive GNPS-NIST14-MATCHES 256.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO HSEMFIZWXHQJAE-UHFFFAOYSA-N HSEMFIZWXHQJAE Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137100 CCMSLIB00003137100 12207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.79758 0.0 8.0 0.0 256.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12207 1 Spectral Match to Palmitamide from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 256.263 255.256 1 629549 CCCCCCCCCCCCCCCC(=O)N InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) 3 Positive GNPS-NIST14-MATCHES 256.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO HSEMFIZWXHQJAE-UHFFFAOYSA-N HSEMFIZWXHQJAE Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137100 CCMSLIB00011432577 37131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797537 3.519 8.0 0.0020141602 572.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37131 1 Cit-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 572.367 549.378 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NC(NCCC[C@@H](C(O)=O)N)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1 InChI=1S/C30H51N3O6/c1-17(6-9-25(36)33-28(39)32-14-4-5-23(31)27(37)38)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-24(26)35/h17-24,26,34-35H,4-16,31H2,1-3H3,(H,37,38)(H2,32,33,36,39)/t17-,18?,19-,20-,21+,22+,23+,24-,26+,29+,30-/m1/s1 1 Positive BILELIB19 572.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51N3O6 XPORNVNQXGCFIS-CGHINTFDSA-N XPORNVNQXGCFIS Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432577 CCMSLIB00006582513 60878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797518 2.03719 11.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60878 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582513 CCMSLIB00006582513 60873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797518 2.03719 11.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60873 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582513 CCMSLIB00006582513 60850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797518 2.03719 11.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60850 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582513 CCMSLIB00003139413 21729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.797503 0.0 9.0 0.0 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21729 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QqQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 282.279 0.0 1 301020 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139413 CCMSLIB00003139413 21749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.797503 0.0 9.0 0.0 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21749 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QqQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 282.279 0.0 1 301020 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139413 CCMSLIB00006582656 12575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797471 29.4207 14.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12575 1 Thr-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582656 CCMSLIB00006582656 12580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797471 29.4207 14.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12580 1 Thr-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582656 CCMSLIB00016341804 39068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797434 0.0 17.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39068 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 39063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797434 0.0 17.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39063 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 39039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797434 0.0 17.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39039 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016211594 79631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797388 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79631 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 42426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.797388 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42426 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005467946 33176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797357 3.51906 9.0 0.0020141602 572.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33176 1 Tyrosocholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 572.358 0.0 1 [H][C]12[CH](O)C[CH]3C[CH](O)CC[C]3(C)[CH]1C[CH](O)[C]4(C)[CH]2CC[CH]4[CH](CCC(NC(CC5=CC=C(O)C=C5)C(O)=O)=O)C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41) 3 Positive GNPS-LIBRARY 572.358 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H49NO7 UTTBUMIEHWNKLK-UHFFFAOYSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467946 CCMSLIB00010114531 55206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797343 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55206 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00013576126 57507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.797285 2.09288 7.0 0.0010070801 481.195 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57507 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.194 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.194 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576126 CCMSLIB00006582282 24060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797224 38.3063 16.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24060 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00005736064 18827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797207 0.0 8.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18827 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00006582294 77716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797188 3.90202 11.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77716 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00006582294 77704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797188 3.90202 11.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77704 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00006582294 77702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797188 3.90202 11.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77702 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00006582294 77695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797188 3.90202 11.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77695 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00006582294 77714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797188 3.90202 11.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77714 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00006582294 77700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797188 3.90202 11.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77700 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00006582294 77712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797188 3.90202 11.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77712 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00006582294 77693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797188 3.90202 11.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77693 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00006582294 77691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797188 3.90202 11.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77691 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00005435532 81074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.797167 2.31871 11.0 0.0010070801 434.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81074 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00011432634 37130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797107 3.65955 12.0 0.0020141602 550.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37130 1 Cit-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 550.385 549.378 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NC(NCCC[C@@H](C(O)=O)N)=O)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]([H])2C1 InChI=1S/C30H51N3O6/c1-17(6-11-26(36)33-28(39)32-14-4-5-24(31)27(37)38)21-9-10-22-20-8-7-18-15-19(34)12-13-29(18,2)23(20)16-25(35)30(21,22)3/h17-25,34-35H,4-16,31H2,1-3H3,(H,37,38)(H2,32,33,36,39)/t17-,18-,19-,20+,21-,22+,23+,24+,25+,29+,30-/m1/s1 1 Positive BILELIB19 550.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51N3O6 FDKCSJVDVCLEKY-HZPFSXGQSA-N FDKCSJVDVCLEKY Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432634 CCMSLIB00016341882 26079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.797061 3.54994 8.0 0.0020141602 567.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26079 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00013583465 12567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.797052 0.0 12.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12567 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00000005526 30460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797032 0.0 10.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30460 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 30383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797032 0.0 10.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30383 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 30406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.797032 0.0 10.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30406 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00016341775 9145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.796938 3.81204 9.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9145 1 Dopamine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.368 527.361 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1454 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-20-10-12-29(4)19(15-20)16-25(32)27-22-8-7-21(18(3)6-9-26(33)34)30(22,5)13-11-23(27)29/h17-25,27,31-32H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 YONLLRSOPWDTIX-CCEQHBSDSA-N YONLLRSOPWDTIX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341775 CCMSLIB00006582006 49475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.796929 38.3063 13.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49475 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582006 CCMSLIB00013576125 50112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79691 0.0 11.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50112 1 Advantame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576125 CCMSLIB00006582475 49820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.796903 2.28 9.0 0.0009765625 428.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49820 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582475 CCMSLIB00005465339 1370 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796854 0.0 15.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1370 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00013640956 83020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.796853 0.0 8.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83020 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 83024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.796853 0.0 8.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83024 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00005464979 79047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796811 0.0 14.0 0.0 389.304 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79047 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00011432629 85373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796806 3.62023 8.0 0.0020141602 556.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85373 1 Tyr-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 GADRVMPNTDRMDU-NVBOXNOUSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432629 CCMSLIB00016341807 9173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.79675 1.88181 9.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9173 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00016347745 20213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.79674 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20213 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00006581974 38009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796739 2.09663 11.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38009 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00004722201 79758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.796688 0.0 14.0 0.0 460.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79758 1 Serine-Cholic Acid LC-ESI Orbitrap Other Pieter Dorrestein Fevargas M+H-2H2O 460.306 495.32 0 CC(C1CCC2C1(C)C(O)CC3C2C(O)CC4C3(C)CCC(O)C4)CCC(NC(CO)C(O)=O)=O InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35) 3 Positive GNPS-LIBRARY 460.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO7 LLEBFOGPKXFKIL-UHFFFAOYSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004722201 CCMSLIB00000567955 7215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796633 3.47226 9.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7215 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 Positive MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567955 CCMSLIB00006581639 70973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796631 0.0 13.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70973 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1 CCCCCCCC\C=C/CCCCCCCC(O)=O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581639 CCMSLIB00006581639 70975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796631 0.0 13.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70975 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1 CCCCCCCC\C=C/CCCCCCCC(O)=O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581639 CCMSLIB00010011402 45105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.796531 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45105 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 45090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.796531 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45090 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 55535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796531 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55535 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 45030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.796531 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45030 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00003135413 72823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.796496 3.23514 10.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72823 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00005464716 12587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.796486 2.61622 14.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12587 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00005464742 19941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.796469 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19941 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00005464742 19775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.796469 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19775 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00013641423 32008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796396 4.54576 7.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32008 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00006582098 19611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796348 2.06211 12.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19611 1 Ile/Leu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582098 CCMSLIB00005465339 36717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796314 0.0 15.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36717 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00006581639 24346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796259 0.0 13.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24346 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1 CCCCCCCC\C=C/CCCCCCCC(O)=O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581639 CCMSLIB00006581639 24352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796259 0.0 13.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24352 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1 CCCCCCCC\C=C/CCCCCCCC(O)=O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581639 CCMSLIB00006582804 49237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.796207 5.39504 9.0 0.0029907227 554.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49237 1 Tyr-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29-,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UGZABELJSA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582804 CCMSLIB00005464535 32473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.796206 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32473 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005465223 23612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796165 2.10531 13.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23612 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00005465223 23601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796165 2.10531 13.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23601 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00016347745 16206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.796124 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16206 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00010110864 15234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.796061 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15234 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00011432456 79842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.795992 2.16405 18.0 0.0010070801 465.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79842 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00013576260 72601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.795942 0.0 7.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72601 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00005762905 58450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.795936 0.0 6.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58450 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 3 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00006583668 22114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.79591 3.63471 13.0 0.001953125 537.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22114 1 Gln-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-UUPIKFERSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583668 CCMSLIB00006582247 32364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.7959 0.0 9.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32364 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582247 CCMSLIB00005464408 11624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.795869 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11624 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00006582710 19247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.795852 2.04167 10.0 0.0009765625 478.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19247 1 Ser-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-ZMEXJDIVSA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582710 CCMSLIB00003137500 41862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.795848 0.0 11.0 0.0 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41862 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.352 386.355 1 57885 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 3 Positive GNPS-NIST14-MATCHES 369.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137500 CCMSLIB00005464535 45188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.795715 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45188 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006583969 79789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.795659 2.14124 12.0 0.0010070801 470.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79789 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 470.326 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 470.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583969 CCMSLIB00013015818 46470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.795636 0.0 8.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46470 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00011429896 39371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.795632 0.0 10.0 0.0 520.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39371 1 (((3a)-3-hydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+Na 520.27 497.281 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]([C@]12C)CC[C@@]1([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O)=O)=O InChI=1S/C26H43NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1 1 Positive BILELIB19 520.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S JEOWFUUZGBIMSQ-BPNNUEQISA-N JEOWFUUZGBIMSQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429896 CCMSLIB00011429896 79655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.795632 0.0 10.0 0.0 520.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79655 1 (((3a)-3-hydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+Na 520.27 497.281 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]([C@]12C)CC[C@@]1([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O)=O)=O InChI=1S/C26H43NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1 1 Positive BILELIB19 520.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S JEOWFUUZGBIMSQ-BPNNUEQISA-N JEOWFUUZGBIMSQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429896 CCMSLIB00006584842 85378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.795479 1.87311 10.0 0.0009765625 521.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85378 1 Gln-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 521.359 520.351 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 521.359 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 WKNSSWRPDRZCAQ-QEUCWCCYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584842 CCMSLIB00005464535 20620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.795467 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20620 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00016211594 12203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.795449 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12203 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 35672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.795449 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35672 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013640956 59769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.795391 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59769 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 59768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.795391 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59768 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006582522 41758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.795304 1.99407 8.0 0.0010375977 520.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41758 1 Tyr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 520.342 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 520.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582522 CCMSLIB00013640956 6334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.795284 0.0 8.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6334 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 6335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.795284 0.0 8.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6335 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00005464535 39339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.795278 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39339 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005464535 86285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.795172 0.0 7.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86285 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00013576291 68630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.795153 0.0 8.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68630 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00010113456 66391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.795097 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66391 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00006582563 55196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.795094 29.4207 14.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55196 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582563 CCMSLIB00006582563 55099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.795094 29.4207 14.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55099 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582563 CCMSLIB00011432560 22134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.795074 3.16369 7.0 0.001953125 617.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22134 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 617.356 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 617.356 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432560 CCMSLIB00006582705 67895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.795058 1.99407 11.0 0.0010375977 520.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67895 1 Phe-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 520.342 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 520.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-CIBYOIBHSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582705 CCMSLIB00016211594 69108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.795023 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69108 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432554 65152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.794979 1.92736 11.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65152 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432554 CCMSLIB00011435581 68724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.79493 0.0 6.0 0.0 382.404 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68724 1 amylamine-C20:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 382.404 381.397 1 CCCCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C25H51NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(27)26-24-22-6-4-2/h3-24H2,1-2H3,(H,26,27) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 382.404 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H51NO DOKXHJMNQVKAPW-UHFFFAOYSA-N DOKXHJMNQVKAPW Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435581 CCMSLIB00011432456 460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.794899 2.16405 19.0 0.0010070801 465.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_460 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00016211594 68514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.794842 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68514 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582176 25844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.794837 30.37263 16.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25844 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582176 CCMSLIB00006582176 25867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.794837 30.37263 16.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25867 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582176 CCMSLIB00016211594 29723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.794787 3.72374 8.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29723 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 55199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.794743 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55199 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582135 68164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.794736 0.0 10.0 0.0 446.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68164 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00006582015 23549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.794666 3.90202 20.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23549 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00012341029 6671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.794607 0.0 17.0 0.0 408.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6671 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029 CCMSLIB00016350555 32085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.794582 3.33318 6.0 0.0010070801 302.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32085 1 Dopamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 302.138 301.131 1 Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1312 O=C(O)C(Cc1ccccc1)NCCc1ccc(O)c(O)c1 InChI=1S/C17H19NO4/c19-15-7-6-13(11-16(15)20)8-9-18-14(17(21)22)10-12-4-2-1-3-5-12/h1-7,11,14,18-20H,8-10H2,(H,21,22) 1 Positive GNPS-ALKYLAMINES-LIBRARY 302.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H19NO4 SNQDLRGIJVTAEG-UHFFFAOYSA-N SNQDLRGIJVTAEG Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350555 CCMSLIB00016211594 8242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.794531 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8242 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464535 36801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.794503 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36801 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00016347745 37277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.7945 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37277 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00016211594 54588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.794496 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54588 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00012079087 2960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.794479 2.02508 15.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2960 1 tyraminochenodeoxycholic acid (tyramine-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079087 CCMSLIB00012079087 2957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.794479 2.02508 15.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2957 1 tyraminochenodeoxycholic acid (tyramine-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079087 CCMSLIB00012079087 2827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.794479 2.02508 15.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2827 1 tyraminochenodeoxycholic acid (tyramine-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 512.373 511.366 1 3 Positive GNPS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079087 CCMSLIB00011432732 6818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.79445 0.0 10.0 0.0 470.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6818 1 Leu-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 470.363 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 470.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432732 CCMSLIB00011432732 6831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.79445 0.0 10.0 0.0 470.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6831 1 Leu-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 470.363 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 470.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432732 CCMSLIB00003139108 29702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.794443 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29702 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 29972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.794443 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29972 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 30102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.794443 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_30102 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 29701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.794443 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29701 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 30033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.794443 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_30033 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 29770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.794443 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29770 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 29788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.794443 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29788 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 29802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.794443 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29802 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 30092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.794443 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_30092 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 30060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.794443 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_30060 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 30059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.794443 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_30059 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 30072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.794443 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_30072 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 29742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.794443 2.52242 8.0 0.0010070801 399.25 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29742 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00010113456 58909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.794431 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58909 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00006680124 35213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.794395 0.0 14.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35213 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680124 CCMSLIB00010010612 34176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.79439 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34176 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00010010612 44945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.79439 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44945 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00006582278 67893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.794332 3.74134 10.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67893 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582278 CCMSLIB00005464808 42860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.794311 2.52178 12.0 0.0009765625 387.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42860 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00006680044 78641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.794306 0.0 11.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78641 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00012837552 61458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.794277 0.0 6.0 0.0 267.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61458 1 CCG-167428 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 267.113 266.106 1 O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1 InChI=1S/C16H14N2O2/c19-15(17-13-7-2-1-3-8-13)11-18-10-12-6-4-5-9-14(12)16(18)20/h1-9H,10-11H2,(H,17,19) FUEHGAPLXCHGFS-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 267.113 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14N2O2 FUEHGAPLXCHGFS-UHFFFAOYSA-N FUEHGAPLXCHGFS mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012837552 CCMSLIB00012788204 21773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.794219 0.0 6.0 0.0 256.098 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21773 1 AKOS015517521 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 256.098 255.091 1 Cc1cc(C(=O)NCC(C)(O)C(=O)O)c(F)cc1 InChI=1S/C12H14FNO4/c1-7-3-4-9(13)8(5-7)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17) SHMUEQSBPWJJPA-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 256.098 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14FNO4 SHMUEQSBPWJJPA-UHFFFAOYSA-N SHMUEQSBPWJJPA Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012788204 CCMSLIB00016339112 4435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79419 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4435 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 3869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79419 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3869 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 4354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79419 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4354 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 3692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79419 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3692 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 67397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79419 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67397 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 67094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79419 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67094 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 67328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79419 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67328 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 66990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79419 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66990 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 67375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79419 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67375 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00016339112 4473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79419 0.0 6.0 0.0 202.144 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4473 1 Candidate GABA-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 202.144 202.144 0 CCCCCC(=O)NCCC(=O)O InChI=1S/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 202.144 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C9H17NO3 JTZLRSLCEFXNLL-UHFFFAOYSA-N JTZLRSLCEFXNLL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339112 CCMSLIB00005464535 65188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.794176 2.72146 6.0 0.0010070801 370.053 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65188 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00003136074 3274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.79417 3.22246 6.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3274 1 Spectral Match to Quercetin from NIST14 ESI Ion Trap Isolated Data from Pieter C. Dorrestein Data deposited by negarg M+H 303.049 302.043 1 117395 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 3 Positive GNPS-NIST14-MATCHES 303.049 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136074 CCMSLIB00006582343 67722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.79416 30.37263 11.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67722 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582343 CCMSLIB00006582343 67739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.79416 30.37263 11.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67739 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582343 CCMSLIB00005435532 46456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.794126 2.31871 10.0 0.0010070801 434.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46456 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00016341683 26829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.7941 1.73332 7.0 0.0009765625 563.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26829 1 Ac-Lys-OH_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 563.405 562.398 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1350 CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C32H54N2O6/c1-19(8-11-28(37)38)23-9-10-24-29-25(13-15-32(23,24)4)31(3)14-12-22(17-21(31)18-27(29)36)33-16-6-5-7-26(30(39)40)34-20(2)35/h19,21-27,29,33,36H,5-18H2,1-4H3,(H,34,35)(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26+,27-,29+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 563.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H54N2O6 HQPDTQLDJOZSME-KMLBROJNSA-N HQPDTQLDJOZSME Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341683 CCMSLIB00016341683 26836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.7941 1.73332 7.0 0.0009765625 563.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26836 1 Ac-Lys-OH_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 563.405 562.398 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1350 CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C32H54N2O6/c1-19(8-11-28(37)38)23-9-10-24-29-25(13-15-32(23,24)4)31(3)14-12-22(17-21(31)18-27(29)36)33-16-6-5-7-26(30(39)40)34-20(2)35/h19,21-27,29,33,36H,5-18H2,1-4H3,(H,34,35)(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26+,27-,29+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 563.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H54N2O6 HQPDTQLDJOZSME-KMLBROJNSA-N HQPDTQLDJOZSME Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341683 CCMSLIB00016341133 8659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.794098 2.30682 10.0 0.0009765625 423.339 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8659 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 9280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.794098 2.30682 10.0 0.0009765625 423.339 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9280 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 8770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.794098 2.30682 10.0 0.0009765625 423.339 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8770 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016211594 64054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.794096 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64054 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00003137650 21730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.794065 3.56766 9.0 0.0010070801 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21730 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 282.28 281.272 1 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3 Positive GNPS-NIST14-MATCHES 282.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137650 CCMSLIB00003137650 21750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.794065 3.56766 9.0 0.0010070801 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21750 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 282.28 281.272 1 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3 Positive GNPS-NIST14-MATCHES 282.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137650 CCMSLIB00011434814 42492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.794036 3.22117 6.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42492 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 23489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.794036 3.22117 6.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23489 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 42480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.794036 3.22117 6.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42480 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 23465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.794036 3.22117 6.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23465 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 23191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.794036 3.22117 6.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23191 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 42362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.794036 3.22117 6.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42362 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00016211594 43450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793997 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43450 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 36908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.793997 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36908 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00010011015 91 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.793997 2.2585 11.0 0.0009765625 432.394 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_91 1 spermidine-C20:4 ESI qTof Crude Dorrestein Emily Gentry M+H 432.395 431.388 1 O=C(NCCCCNCCCN)CCCC=CCC=CCC=CCC=CCCCCC InChI=1S/C27H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(31)30-26-20-19-24-29-25-21-23-28/h6-7,9-10,12-13,15-16,29H,2-5,8,11,14,17-26,28H2,1H3,(H,30,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 432.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H49N3O QQEWJCHMLRVHOK-UHFFFAOYSA-N QQEWJCHMLRVHOK Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011015 CCMSLIB00005465750 40270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.79394 2.57378 14.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40270 1 """(R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UTLSPDKDSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465750 CCMSLIB00010113360 14932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.793936 0.0 14.0 0.0 385.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14932 1 dehydrocholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 385.237 0.0 1 CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C """InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 385.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H34O5 OHXPGWPVLFPUSM-UHFFFAOYSA-N OHXPGWPVLFPUSM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113360 CCMSLIB00011432611 9116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793925 9.94248 10.0 0.005004883 503.389 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9116 1 Lys-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 503.384 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1 1 Positive BILELIB19 503.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-QBMVOGBESA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432611 CCMSLIB00010120210 79750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793921 0.0 14.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79750 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00003136744 29785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793911 2.73334 14.0 0.0009765625 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29785 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136744 CCMSLIB00003136744 29635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793911 2.73334 14.0 0.0009765625 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29635 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136744 CCMSLIB00010110864 83725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.79391 0.0 6.0 0.0 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83725 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00006582691 19272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.793841 0.0 10.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19272 1 Ile/Leu-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@@H](C(C)CC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-SVFKDTAFSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582691 CCMSLIB00006582691 19262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.793841 0.0 10.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19262 1 Ile/Leu-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@@H](C(C)CC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-SVFKDTAFSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582691 CCMSLIB00005464857 29634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793756 2.68348 13.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29634 1 """(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-DNMBCGTGSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464857 CCMSLIB00005464857 29784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793756 2.68348 13.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29784 1 """(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-DNMBCGTGSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464857 CCMSLIB00000479747 21373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.793718 49.44086 7.0 0.009002686 182.081 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21373 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00011432556 18073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.793704 1.99407 10.0 0.0010375977 520.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18073 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 520.342 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 520.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432556 CCMSLIB00010123244 2128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793665 0.0 11.0 0.0 506.28 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2128 1 Candidate sulfated cholic acid LC-ESI qTof Lysate Dorrestein Dorrestein M+H 506.28 0.0 1 3 Positive GNPS-LIBRARY 506.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123244 CCMSLIB00011432559 62731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.793632 1.79713 9.0 0.0010375977 577.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62731 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432559 CCMSLIB00016211594 42193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.793611 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42193 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 4460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.793611 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4460 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016339106 40390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.793548 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40390 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 40464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.793548 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40464 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 34928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793548 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34928 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 40367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.793548 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40367 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 34656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793548 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34656 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 40314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.793548 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40314 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 34755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793548 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34755 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00016339106 34795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793548 0.0 6.0 0.0 201.196 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34795 1 Candidate Cadaverine-C6:0 (delta mass:98.0731) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 201.196 201.196 0 CCCCCC(=O)NCCCCCN InChI=1S/C11H24N2O/c1-2-3-5-8-11(14)13-10-7-4-6-9-12/h2-10,12H2,1H3,(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 201.196 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H24N2O OCZALAOHUMOWIL-UHFFFAOYSA-N OCZALAOHUMOWIL Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339106 CCMSLIB00006114412 8631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.79352 0.0 7.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8631 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006118582 35059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.793485 2.16859 14.0 0.0009765625 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35059 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118582 CCMSLIB00006582629 78 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.793482 1.6598 8.0 0.0009765625 588.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78 1 Citrulline-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 588.362 565.373 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-23(35)33-22(27(38)39)5-4-14-32-28(31)40)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(34)15-21(30)25(36)26(24)37/h16-22,24-26,34,36-37H,4-15H2,1-3H3,(H,33,35)(H,38,39)(H3,31,32,40)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 588.362 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-UPLFVSOVSA-N DEGZERHELDWHIJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582629 CCMSLIB00016211594 62322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.793458 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62322 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013576518 4677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.793446 0.0 7.0 0.0 199.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4677 1 Delta-Dodecalactone (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 199.169 198.162 1 CCCCCCCC1CCCC(=O)O1 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 199.169 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O2 QRPLZGZHJABGRS-UHFFFAOYSA-N QRPLZGZHJABGRS Fatty esters Lactones Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576518 CCMSLIB00016211594 58246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.79342 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58246 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00003135453 40866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.79338 0.0 10.0 0.0 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40866 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 282.279 281.272 1 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135453 CCMSLIB00013940615 30323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793343 0.0 7.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30323 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00003135413 58603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.79328 3.23514 12.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58603 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00016211594 69927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.793259 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69927 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 38940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793259 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38940 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006114412 72913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.793221 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72913 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016341861 54941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793073 1.90608 12.0 0.0010375977 544.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54941 1 Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.363 543.356 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO6 DVLPJQOWUIXUGE-RHGDXWNWSA-N DVLPJQOWUIXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341861 CCMSLIB00016341861 54907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.793073 1.90608 12.0 0.0010375977 544.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54907 1 Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.363 543.356 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO6 DVLPJQOWUIXUGE-RHGDXWNWSA-N DVLPJQOWUIXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341861 CCMSLIB00016211594 78607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.793057 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78607 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006581639 82842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.793015 0.0 13.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82842 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1 CCCCCCCC\C=C/CCCCCCCC(O)=O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581639 CCMSLIB00006581639 82846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.793015 0.0 13.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82846 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1 CCCCCCCC\C=C/CCCCCCCC(O)=O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581639 CCMSLIB00005465223 65905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.793011 0.0 13.0 0.0 478.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65905 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00005465223 65901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.793011 0.0 13.0 0.0 478.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65901 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00016211594 53476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792969 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53476 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005465336 27282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.792907 2.40949 13.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27282 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00016211594 16429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.792876 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16429 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 8051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.792876 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_8051 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005465089 60183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792853 2.68348 13.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60183 1 """(4R)-4-((5S,7S,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-RTHCORENSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465089 CCMSLIB00005465089 60020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792853 2.68348 13.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60020 1 """(4R)-4-((5S,7S,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-RTHCORENSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465089 CCMSLIB00003135625 56643 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.792829 0.0 7.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56643 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00011436162 34637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792769 0.0 8.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34637 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 34587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792769 0.0 8.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34587 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 34233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792769 0.0 8.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34233 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00005884986 5758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.792751 0.0 6.0 0.0 372.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5758 1 Myristoylcarnitine - eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 372.311 0.0 1 29874-09-7 CCCCCCCCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/p+1/t19-/m1/s1 1 Positive GNPS-LIBRARY 372.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold PSHXNVGSVNEJBD-LJQANCHMSA-O PSHXNVGSVNEJBD Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884986 CCMSLIB00005884986 5779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.792751 0.0 6.0 0.0 372.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5779 1 Myristoylcarnitine - eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 372.311 0.0 1 29874-09-7 CCCCCCCCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/p+1/t19-/m1/s1 1 Positive GNPS-LIBRARY 372.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold PSHXNVGSVNEJBD-LJQANCHMSA-O PSHXNVGSVNEJBD Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884986 CCMSLIB00005464707 79327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792728 0.0 13.0 0.0 343.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79327 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 343.263 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 343.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464707 CCMSLIB00010113456 3862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792663 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3862 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010113456 3427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792663 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3427 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010113456 3828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792663 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3828 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010113456 3732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792663 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3732 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00016211594 37179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.792609 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37179 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 88034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.792609 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88034 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013576350 22975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792602 1.0487 11.0 0.0010375977 989.417 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22975 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00012284951 57332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.792558 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57332 1 (R,S)-ANATABINE ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 161.107 160.1 1 C1=CCC(c2cnccc2)NC1 InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2 SOPPBXUYQGUQHE-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 SOPPBXUYQGUQHE-UHFFFAOYSA-N SOPPBXUYQGUQHE Organic nitrogen compounds Organonitrogen compounds Amines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012284951 CCMSLIB00006680056 35222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792508 2.09421 15.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35222 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680056 CCMSLIB00006582722 65133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.792482 5.39504 9.0 0.0029907227 554.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65133 1 Tyr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582722 CCMSLIB00011436358 92 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792459 2.2585 10.0 0.0009765625 432.394 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_92 1 spermidine-C20:4 ESI Orbitrap Commercial Dorrestein Ipsita M+H 432.395 431.388 1 O=C(NCCCCNCCCN)CCCC=CCC=CCC=CCC=CCCCCC InChI=1S/C27H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(31)30-26-20-19-24-29-25-21-23-28/h6-7,9-10,12-13,15-16,29H,2-5,8,11,14,17-26,28H2,1H3,(H,30,31) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 432.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H49N3O QQEWJCHMLRVHOK-UHFFFAOYSA-N QQEWJCHMLRVHOK Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436358 CCMSLIB00010109926 11157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.792439 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_11157 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00005465336 69141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792438 0.0 13.0 0.0 405.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69141 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00011434996 7878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792392 0.0 11.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7878 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 8005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792392 0.0 11.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8005 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 7982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792392 0.0 11.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7982 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 38852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792392 0.0 11.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38852 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 39173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792392 0.0 11.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39173 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 39079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792392 0.0 11.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39079 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 39039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792392 0.0 11.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39039 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00016211594 66192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792326 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66192 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432496 33199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.792317 1.82044 24.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33199 1 N-acetyl-cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 536.442 518.408 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCNC(C)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H54N2O4/c1-20(8-11-28(37)33-17-7-5-6-16-32-21(2)34)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(35)18-22(30)19-27(29)36/h20,22-27,29,35-36H,5-19H2,1-4H3,(H,32,34)(H,33,37)/t20-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H54N2O4 DDPWULUXEIJJJT-GNMLMGFWSA-N DDPWULUXEIJJJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432496 CCMSLIB00006679326 24348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792284 5.75159 7.0 0.0010070801 175.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24348 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00006582135 30956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.792272 2.25638 11.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30956 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00006582759 13167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.792214 2.1123 10.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13167 1 Ala-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23-,24+,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-GEXUUMCBSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582759 CCMSLIB00005755918 59589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59589 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59630 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59827 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 60069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60069 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59649 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59825 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59956 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59621 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59964 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59803 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59581 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59821 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59674 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59761 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59601 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59788 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 60053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60053 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 60041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60041 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59813 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59830 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59731 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59837 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59985 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59769 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 60002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60002 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59687 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59729 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59877 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59717 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59682 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59658 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59727 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59932 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 60005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60005 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59875 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59809 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59883 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59567 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59947 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00005755918 59633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792169 34.50906 9.0 0.015014648 435.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59633 1 Massbank:PT111670 Reinutrin|Quer-3-Xyl|Quercetin-3-D-xyloside|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one ESI qTof Isolated Massbank Massbank M+H 435.093 0.0 1 549-32-6 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 3 Positive MASSBANK 435.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N PZZRDJXEMZMZFD Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755918 CCMSLIB00006582116 24307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.792168 39.5819 14.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24307 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00006582015 64189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.792109 1.98103 12.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64189 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00006582015 20837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.792109 1.98103 12.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20837 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00016211643 9771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.792078 2.01261 7.0 0.0010070801 500.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9771 1 Hyodeoxycholic-acid_1-(3-aminopropyl)imidazole [CCS=216.03256225585938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 500.385 499.378 1 C[C@H](CCC(=O)NCCCn1ccnc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H49N3O3/c1-20(5-8-28(36)32-13-4-15-33-16-14-31-19-33)23-6-7-24-22-18-27(35)26-17-21(34)9-11-30(26,3)25(22)10-12-29(23,24)2/h14,16,19-27,34-35H,4-13,15,17-18H2,1-3H3,(H,32,36)/t20-,21-,22+,23-,24+,25+,26?,27+,29-,30-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 500.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H49N3O3 GNZZTPXDWIYYFG-RLXCTFRUSA-N GNZZTPXDWIYYFG Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211643 CCMSLIB00016211643 9829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.792078 2.01261 7.0 0.0010070801 500.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9829 1 Hyodeoxycholic-acid_1-(3-aminopropyl)imidazole [CCS=216.03256225585938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 500.385 499.378 1 C[C@H](CCC(=O)NCCCn1ccnc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H49N3O3/c1-20(5-8-28(36)32-13-4-15-33-16-14-31-19-33)23-6-7-24-22-18-27(35)26-17-21(34)9-11-30(26,3)25(22)10-12-29(23,24)2/h14,16,19-27,34-35H,4-13,15,17-18H2,1-3H3,(H,32,36)/t20-,21-,22+,23-,24+,25+,26?,27+,29-,30-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 500.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H49N3O3 GNZZTPXDWIYYFG-RLXCTFRUSA-N GNZZTPXDWIYYFG Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211643 CCMSLIB00005465136 54462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.792008 0.0 12.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54462 1 """(4R)-4-((3S,5R,6S,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-HJNWHKLXSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465136 CCMSLIB00005768427 36267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.792001 0.0 6.0 0.0 163.039 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36267 1 Massbank:NA003627 Umbelliferone|7-hydroxychromen-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 163.039 0.0 1 93-35-6 c1cc(cc2c1ccc(=O)o2)O 1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 3 Positive MASSBANK 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768427 CCMSLIB00005464535 62446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.791994 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62446 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582152 22154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.791952 2.06211 6.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22154 1 Ile/Leu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27?,29-,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582152 CCMSLIB00006582152 22170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.791952 2.06211 6.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22170 1 Ile/Leu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27?,29-,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582152 CCMSLIB00011432544 22100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.79193 1.8659 9.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22100 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00011432544 22171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.79193 1.8659 9.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22171 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00003138970 67606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.791921 2.644 10.0 0.0009765625 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67606 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00016350560 3635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.791886 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3635 1 GABA_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 252.123 251.116 1 Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1322 O=C(O)CCCNC(Cc1ccccc1)C(=O)O InChI=1S/C13H17NO4/c15-12(16)7-4-8-14-11(13(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 HHPVLEPTDWRGIN-UHFFFAOYSA-N HHPVLEPTDWRGIN Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350560 CCMSLIB00010103070 32262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.791826 2.24641 13.0 0.0010070801 448.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32262 1 Glycocholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 448.306 0.0 1 C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 Positive BERKELEY-LAB 448.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103070 CCMSLIB00016211594 61616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.791789 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61616 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 2801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.791789 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2801 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464535 63197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.791757 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63197 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00011432539 31 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.791756 1.81044 11.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 17 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.791756 1.81044 11.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00016357544 48306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.791697 2.14102 6.0 0.0010070801 470.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48306 1 Histamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 470.374 469.367 1 Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1398 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47N3O2/c1-19(4-9-27(33)34)24-7-8-25-23-6-5-20-16-21(31-15-12-22-17-30-18-32-22)10-13-28(20,2)26(23)11-14-29(24,25)3/h17-21,23-26,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t19-,20-,21?,23+,24-,25+,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 470.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O2 GMBIPPMEFUHRDH-JLFSZYEKSA-N GMBIPPMEFUHRDH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357544 CCMSLIB00006581639 58621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.791654 0.0 13.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58621 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1 CCCCCCCC\C=C/CCCCCCCC(O)=O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581639 CCMSLIB00006581639 58617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.791654 0.0 13.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58617 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1 CCCCCCCC\C=C/CCCCCCCC(O)=O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581639 CCMSLIB00006582245 78471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.791637 2.1123 11.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78471 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00006582718 67900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.79163 1.79713 7.0 0.0010375977 577.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67900 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582720 67902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.791607 1.74588 9.0 0.0009765625 559.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67902 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 559.353 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 559.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582720 CCMSLIB00006114412 1712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.791534 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1712 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016211594 690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.791526 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_690 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 69430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.791526 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69430 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00003135625 70548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.791504 0.0 7.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70548 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006582185 3355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.791411 1.99407 9.0 0.0010375977 520.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3355 1 Tyr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 520.342 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-30(38)34-28(31(39)40)16-20-5-7-21(35)8-6-20)24-9-10-25-23-18-29(37)27-17-22(36)12-14-33(27,3)26(23)13-15-32(24,25)2/h5-8,19,22-29,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 520.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 JCVJAOJXYPLYNK-FWTLTIHGSA-N JCVJAOJXYPLYNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582185 CCMSLIB00016340749 80851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.791407 5.16044 9.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80851 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 80743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.791407 5.16044 9.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80743 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 80630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.791407 5.16044 9.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80630 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 17829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.791407 5.16044 9.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17829 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 17899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.791407 5.16044 9.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17899 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 18019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.791407 5.16044 9.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18019 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 17718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.791407 5.16044 9.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17718 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 17531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.791407 5.16044 9.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17531 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016211594 33882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.791377 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33882 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 82372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.791355 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82372 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 19206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.791355 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19206 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 48842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.791342 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48842 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582278 23565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.791265 1.92736 9.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23565 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582278 CCMSLIB00013576481 3665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.7912 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3665 1 Arginine (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.119 174.112 1 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576481 CCMSLIB00016341804 67776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.791058 2.02886 12.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67776 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 67751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.791058 2.02886 12.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67751 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 67762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.791058 2.02886 12.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67762 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00010011515 30320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79104 2.47818 8.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30320 1 spermidine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011515 CCMSLIB00010011515 68817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.79104 2.47818 8.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68817 1 spermidine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011515 CCMSLIB00010011515 68761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.79104 2.47818 8.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68761 1 spermidine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011515 CCMSLIB00010011515 68747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.79104 2.47818 8.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68747 1 spermidine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011515 CCMSLIB00010011515 30420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79104 2.47818 8.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30420 1 spermidine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011515 CCMSLIB00010011515 30292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79104 2.47818 8.0 0.0010070801 406.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30292 1 spermidine-C18:3 ESI qTof Crude Dorrestein Emily Gentry M+H 406.379 405.372 1 O=C(NCCCCNCCCN)CCCCC=CCC=CCC=CCCCCC InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-18-17-22-27-23-19-21-26/h6-7,9-10,12-13,27H,2-5,8,11,14-24,26H2,1H3,(H,28,29) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 406.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C25H47N3O XCOVQVCSZIDKIV-UHFFFAOYSA-N XCOVQVCSZIDKIV Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011515 CCMSLIB00016211594 36662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.791003 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36662 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 52973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.791003 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52973 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013576291 55593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.790827 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55593 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582282 33199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.790823 40.27388 16.0 0.019989014 496.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33199 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00016211594 23668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.790807 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23668 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 52597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.790807 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52597 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464808 28170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.790765 2.52178 12.0 0.0009765625 387.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28170 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00005464545 55992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.790752 4.65906 11.0 0.0020141602 432.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55992 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 432.31 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464545 CCMSLIB00016211594 73245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.790677 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73245 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 72611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.790677 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72611 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013640956 1128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.790659 0.0 8.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1128 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 1126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.790659 0.0 8.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1126 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00010114531 44227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.790594 0.0 6.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44227 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00016211594 19464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.790569 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19464 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 10199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.790569 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10199 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432568 46 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.79048 1.65692 10.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432568 CCMSLIB00006582006 29350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.790465 40.27388 14.0 0.019989014 496.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29350 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582006 CCMSLIB00005464408 30971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.790445 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30971 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00016341807 85423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.79043 3.65292 8.0 0.0020141602 551.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85423 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00016211594 7739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.790328 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7739 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 61374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.79031 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61374 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 53872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.79031 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53872 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464535 29289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.7903 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29289 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00005464716 16811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.790256 2.61622 14.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16811 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00011432462 33194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.790249 4.08221 12.0 0.0020141602 493.402 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33194 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00012281747 49480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.790216 0.0 8.0 0.0 1034.55 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49480 1 Tomatine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 1034.55 1033.55 1 C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 REJLGAUYTKNVJM-SGXCCWNXSA-N 1 Positive MSNLIB-POSITIVE 1034.55 UPDATE-SINGLE-ANNOTATED-GOLD Gold C50H83NO21 REJLGAUYTKNVJM-SGXCCWNXSA-N REJLGAUYTKNVJM Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012281747 CCMSLIB00016341780 29269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.790196 0.0 6.0 0.0 486.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29269 1 Histamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 486.369 485.362 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1260 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47N3O3/c1-18(4-7-26(34)35)22-5-6-23-27-24(9-12-29(22,23)3)28(2)11-8-20(14-19(28)15-25(27)33)31-13-10-21-16-30-17-32-21/h16-20,22-25,27,31,33H,4-15H2,1-3H3,(H,30,32)(H,34,35)/t18-,19+,20?,22-,23+,24+,25-,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 486.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O3 ZDFFIACKKXHGQA-AOEXPMLKSA-N ZDFFIACKKXHGQA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341780 CCMSLIB00011432770 34895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.790188 0.0 22.0 0.0 497.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34895 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 497.359 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 497.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432770 CCMSLIB00016211594 7322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.790146 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7322 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582282 36985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.790125 40.27388 16.0 0.019989014 496.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36985 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00006582720 79827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.790103 1.74588 9.0 0.0009765625 559.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79827 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 559.353 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 559.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582720 CCMSLIB00016211594 56308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.790098 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56308 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582367 21949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.790086 3.96233 12.0 0.0020141602 508.329 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21949 1 Asp-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO7/c1-15(4-9-24(32)29-22(26(35)36)14-25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-27(16,2)21(18)13-23(31)28(19,20)3/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 KRXFBWAVDGDSRN-NNXRQJHTSA-N KRXFBWAVDGDSRN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582367 CCMSLIB00006581938 48438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.790027 0.0 14.0 0.0 450.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48438 1 glycodeoxycholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 450.321 449.314 1 C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C """InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1""" WVULKSPCQVQLCU-BUXLTGKBSA-N 1 Positive GNPS-SCIEX-LIBRARY 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581938 CCMSLIB00006584895 35713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789984 2.03719 11.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35713 1 Thr-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584895 CCMSLIB00006584895 35695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789984 2.03719 11.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35695 1 Thr-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584895 CCMSLIB00006584895 35708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789984 2.03719 11.0 0.0010070801 494.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35708 1 Thr-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584895 CCMSLIB00013576291 79652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.789968 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79652 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00012284951 28213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78991 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28213 1 (R,S)-ANATABINE ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 161.107 160.1 1 C1=CCC(c2cnccc2)NC1 InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2 SOPPBXUYQGUQHE-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 SOPPBXUYQGUQHE-UHFFFAOYSA-N SOPPBXUYQGUQHE Organic nitrogen compounds Organonitrogen compounds Amines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012284951 CCMSLIB00016211594 8889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.789894 3.72374 7.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8889 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 79234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.789862 3.72374 8.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79234 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 48400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.789862 3.72374 8.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48400 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464771 30822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789833 0.0 10.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30822 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464771 CCMSLIB00005464771 30679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789833 0.0 10.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30679 1 """(R)-4-((3R,4R,5S,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 LKUNZSUKADSCME-MZWKDJGJSA-N LKUNZSUKADSCME Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464771 CCMSLIB00011432509 26076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789766 1.64543 19.0 0.0009765625 593.501 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26076 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00011432556 62724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789747 3.87084 10.0 0.0020141602 520.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62724 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 520.342 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 520.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432556 CCMSLIB00006582604 65153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.78974 1.92736 6.0 0.0010375977 538.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65153 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582604 CCMSLIB00003135453 40868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.78971 0.0 10.0 0.0 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40868 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 282.279 281.272 1 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135453 CCMSLIB00016211594 61839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.789683 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61839 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00003136765 10782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.789678 3.55528 11.0 0.0010070801 283.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10782 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00016357544 48302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.789658 12.71636 6.0 0.0059814453 470.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48302 1 Histamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 470.374 469.367 1 Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1398 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47N3O2/c1-19(4-9-27(33)34)24-7-8-25-23-6-5-20-16-21(31-15-12-22-17-30-18-32-22)10-13-28(20,2)26(23)11-14-29(24,25)3/h17-21,23-26,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t19-,20-,21?,23+,24-,25+,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 470.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O2 GMBIPPMEFUHRDH-JLFSZYEKSA-N GMBIPPMEFUHRDH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357544 CCMSLIB00006114412 71046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.789656 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71046 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582009 60042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.789655 0.0 14.0 0.0 510.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60042 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582009 CCMSLIB00006582009 60041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.789655 0.0 14.0 0.0 510.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60041 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582009 CCMSLIB00006582009 60044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.789655 0.0 14.0 0.0 510.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60044 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582009 CCMSLIB00006582009 60043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.789655 0.0 14.0 0.0 510.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60043 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582009 CCMSLIB00011432526 79627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789618 1.84835 7.0 0.0009765625 528.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79627 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00011432526 6563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.789618 1.84835 7.0 0.0009765625 528.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6563 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00006582287 67889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78961 2.04553 13.0 0.0010070801 492.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67889 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00016211594 68278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.78958 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68278 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341861 26046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789544 3.70003 7.0 0.0020141602 544.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26046 1 Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.363 543.356 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO6 DVLPJQOWUIXUGE-RHGDXWNWSA-N DVLPJQOWUIXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341861 CCMSLIB00013576358 42363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.789496 0.0 7.0 0.0 633.142 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42363 1 Rutin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.142 610.153 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.142 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576358 CCMSLIB00006583866 79788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.789488 2.06227 13.0 0.0010070801 488.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79788 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583866 CCMSLIB00005467944 33174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789465 3.74804 10.0 0.0020141602 537.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33174 1 Lysine conjugated cholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 537.39 0.0 1 C[CH](CCC(NC(CCCCN)C(O)=O)=O)[CH]1CC[CH]2[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38) 3 Positive GNPS-LIBRARY 537.39 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H52N2O6 FTOTVNJFGHCOCZ-UHFFFAOYSA-N FTOTVNJFGHCOCZ Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467944 CCMSLIB00005465336 42685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.789458 0.0 13.0 0.0 405.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42685 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00010114531 48772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789457 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48772 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006115593 85341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789429 4.40494 10.0 0.0019836426 450.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85341 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115593 CCMSLIB00006582629 17427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.789392 1.6598 8.0 0.0009765625 588.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17427 1 Citrulline-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 588.362 565.373 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-23(35)33-22(27(38)39)5-4-14-32-28(31)40)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(34)15-21(30)25(36)26(24)37/h16-22,24-26,34,36-37H,4-15H2,1-3H3,(H,33,35)(H,38,39)(H3,31,32,40)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 588.362 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-UPLFVSOVSA-N DEGZERHELDWHIJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582629 CCMSLIB00013576291 32204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.789376 0.0 8.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32204 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00010117957 34316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.789305 0.0 6.0 0.0 238.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34316 1 ethyl 2-[(3-methoxyphenyl)carbonylamino]acetate CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 238.107 0.0 1 CCOC(=O)CN=C(O)c1cccc(OC)c1 """InChI=1S/C12H15NO4/c1-3-17-11(14)8-13-12(15)9-5-4-6-10(7-9)16-2/h4-7H,3,8H2,1-2H3,(H,13,15)""" 3 Positive BERKELEY-LAB 238.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H15NO4 DCKSICRIKDQGSP-UHFFFAOYSA-N DCKSICRIKDQGSP Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117957 CCMSLIB00010117957 34268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.789305 0.0 6.0 0.0 238.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34268 1 ethyl 2-[(3-methoxyphenyl)carbonylamino]acetate CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 238.107 0.0 1 CCOC(=O)CN=C(O)c1cccc(OC)c1 """InChI=1S/C12H15NO4/c1-3-17-11(14)8-13-12(15)9-5-4-6-10(7-9)16-2/h4-7H,3,8H2,1-2H3,(H,13,15)""" 3 Positive BERKELEY-LAB 238.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H15NO4 DCKSICRIKDQGSP-UHFFFAOYSA-N DCKSICRIKDQGSP Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117957 CCMSLIB00010117957 34259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.789305 0.0 6.0 0.0 238.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34259 1 ethyl 2-[(3-methoxyphenyl)carbonylamino]acetate CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 238.107 0.0 1 CCOC(=O)CN=C(O)c1cccc(OC)c1 """InChI=1S/C12H15NO4/c1-3-17-11(14)8-13-12(15)9-5-4-6-10(7-9)16-2/h4-7H,3,8H2,1-2H3,(H,13,15)""" 3 Positive BERKELEY-LAB 238.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H15NO4 DCKSICRIKDQGSP-UHFFFAOYSA-N DCKSICRIKDQGSP Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117957 CCMSLIB00010117957 34233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.789305 0.0 6.0 0.0 238.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34233 1 ethyl 2-[(3-methoxyphenyl)carbonylamino]acetate CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 238.107 0.0 1 CCOC(=O)CN=C(O)c1cccc(OC)c1 """InChI=1S/C12H15NO4/c1-3-17-11(14)8-13-12(15)9-5-4-6-10(7-9)16-2/h4-7H,3,8H2,1-2H3,(H,13,15)""" 3 Positive BERKELEY-LAB 238.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H15NO4 DCKSICRIKDQGSP-UHFFFAOYSA-N DCKSICRIKDQGSP Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117957 CCMSLIB00011435316 18671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.789297 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18671 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 18933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.789297 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18933 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 80324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.789297 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80324 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 18798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.789297 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18798 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 80178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.789297 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80178 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 80254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.789297 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80254 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 19190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.789297 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19190 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 18431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.789297 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18431 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 18436 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.789297 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18436 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00016211594 86931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789293 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86931 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 57211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.789293 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57211 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00012728788 77805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789226 3.82575 8.0 0.0010070801 263.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77805 1 """2,4,6-Tri-tert-butylphenol""" ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O PFEFOYRSMXVNEL-UHFFFAOYSA-N 1 Positive ECRFS_DB 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728788 CCMSLIB00005464535 12568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.78922 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12568 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582290 67901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.789178 5.28568 9.0 0.0030517578 577.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67901 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582290 CCMSLIB00016358037 26138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.789178 1.98501 15.0 0.0010070801 507.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26138 1 Glycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 507.343 506.336 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1681 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C28H46N2O6/c1-16(4-7-23(32)30-15-25(35)36)19-5-6-20-26-21(9-11-28(19,20)3)27(2)10-8-18(29-14-24(33)34)12-17(27)13-22(26)31/h16-22,26,29,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22-,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 507.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O6 QLMPAPUXVLDURM-MCZBOMEYSA-N QLMPAPUXVLDURM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358037 CCMSLIB00006583668 17373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.789173 3.63471 14.0 0.001953125 537.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17373 1 Gln-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-UUPIKFERSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583668 CCMSLIB00006581917 27849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.789169 2.4727 12.0 0.0010070801 407.28 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27849 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00004722201 384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.789159 0.0 14.0 0.0 460.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_384 1 Serine-Cholic Acid LC-ESI Orbitrap Other Pieter Dorrestein Fevargas M+H-2H2O 460.306 495.32 0 CC(C1CCC2C1(C)C(O)CC3C2C(O)CC4C3(C)CCC(O)C4)CCC(NC(CO)C(O)=O)=O InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35) 3 Positive GNPS-LIBRARY 460.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO7 LLEBFOGPKXFKIL-UHFFFAOYSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004722201 CCMSLIB00016340262 34087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.789129 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34087 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 40258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.789129 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40258 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 40138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.789129 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40138 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 34342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.789129 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34342 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 34323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.789129 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34323 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 40270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.789129 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40270 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016357544 48301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.789103 12.71636 6.0 0.0059814453 470.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48301 1 Histamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 470.374 469.367 1 Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1398 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47N3O2/c1-19(4-9-27(33)34)24-7-8-25-23-6-5-20-16-21(31-15-12-22-17-30-18-32-22)10-13-28(20,2)26(23)11-14-29(24,25)3/h17-21,23-26,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t19-,20-,21?,23+,24-,25+,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 470.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O2 GMBIPPMEFUHRDH-JLFSZYEKSA-N GMBIPPMEFUHRDH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357544 CCMSLIB00006582263 36611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78906 0.0 13.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36611 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 36616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78906 0.0 13.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36616 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 36619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78906 0.0 13.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36619 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00013576230 44531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.78905 1.63871 8.0 0.0010375977 633.179 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44531 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576230 CCMSLIB00005465336 67544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78904 0.0 13.0 0.0 405.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67544 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00005464804 5222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.788938 2.58711 13.0 0.0010070801 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5222 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 389.269 388.261 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)/C=C/C(O)=O """InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O4 MEFHLJCGADQRRZ-NLMWUSBQSA-N MEFHLJCGADQRRZ Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464804 CCMSLIB00005464545 56750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788906 2.32953 11.0 0.0010070801 432.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56750 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 432.31 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464545 CCMSLIB00016341908 11673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788863 1.85824 10.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11673 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 11681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788863 1.85824 10.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11681 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 11698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788863 1.85824 10.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11698 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00005464716 63412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.788799 0.0 14.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63412 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00006114412 70326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.788798 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70326 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00011432558 62729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.788749 0.0 9.0 0.0 595.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62729 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432558 CCMSLIB00016340749 69325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788724 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69325 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 69255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788724 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69255 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 69119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788724 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69119 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 86146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.788724 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86146 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 85886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.788724 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85886 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 68920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788724 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68920 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 69453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788724 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69453 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 86015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.788724 5.16044 10.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86015 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00011429986 72648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788673 0.0 16.0 0.0 515.315 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72648 1 (((3a)-3-hydroxy-7-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 515.315 497.281 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])C(CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O)=O)=O InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19-,20+,21+,24+,25+,26-/m1/s1 1 Positive BILELIB19 515.315 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S QNRIYEYAHVEGQJ-XXWCUKRASA-N QNRIYEYAHVEGQJ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429986 CCMSLIB00006582645 19266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.788632 1.9865 11.0 0.0010375977 522.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19266 1 Met-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.324 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 522.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-HLCSIKPNSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582645 CCMSLIB00011432575 9170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788571 3.65955 11.0 0.0020141602 550.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9170 1 Cit-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 550.385 549.378 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NC(NCCC[C@@H](C(O)=O)N)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1 InChI=1S/C30H51N3O6/c1-17(6-9-25(36)33-28(39)32-14-4-5-23(31)27(37)38)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-24(26)35/h17-24,26,34-35H,4-16,31H2,1-3H3,(H,37,38)(H2,32,33,36,39)/t17-,18?,19-,20-,21+,22+,23+,24-,26+,29+,30-/m1/s1 1 Positive BILELIB19 550.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51N3O6 XPORNVNQXGCFIS-CGHINTFDSA-N XPORNVNQXGCFIS Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432575 CCMSLIB00016211594 57018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.788513 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57018 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013640947 36796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.78851 2.71913 13.0 0.0010070801 370.367 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_36796 1 3-hydroxyoctadecanoyl amylamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 370.368 369.361 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCCCC """InChI=1S/C23H47NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(25)21-23(26)24-20-18-6-4-2/h22,25H,3-21H2,1-2H3,(H,24,26)""" """InChI=1S/C23H47NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(25)21-23(26)24-20-18-6-4-2/h22,25H,3-21H2,1-2H3,(H,24,26) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 370.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H47NO2 LXHUEMUPZVCJFS-UHFFFAOYSA-N LXHUEMUPZVCJFS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640947 CCMSLIB00005465123 84305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788477 0.0 13.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84305 1 """((4R)-4-((3R,5S,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 430.295 465.309 1 C[C@H](CCC(NCC(O)=O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1""" 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465123 CCMSLIB00010114531 85110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.78844 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85110 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00010124781 25836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.788428 3.71334 9.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25836 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124781 CCMSLIB00016211594 44461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.788421 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44461 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 15637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.788421 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_15637 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006583661 71639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788333 1.86252 12.0 0.0009765625 524.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71639 1 Asp-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25-,27-,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-NXCFNSSMSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583661 CCMSLIB00006582418 30959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.788275 0.0 10.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30959 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582418 CCMSLIB00006583661 26031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.788258 1.86252 12.0 0.0009765625 524.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26031 1 Asp-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25-,27-,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-NXCFNSSMSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583661 CCMSLIB00006582295 10942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788069 2.05379 20.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10942 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582295 CCMSLIB00011432577 85421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.788061 1.70618 8.0 0.0009765625 572.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85421 1 Cit-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 572.367 549.378 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NC(NCCC[C@@H](C(O)=O)N)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1 InChI=1S/C30H51N3O6/c1-17(6-9-25(36)33-28(39)32-14-4-5-23(31)27(37)38)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-24(26)35/h17-24,26,34-35H,4-16,31H2,1-3H3,(H,37,38)(H2,32,33,36,39)/t17-,18?,19-,20-,21+,22+,23+,24-,26+,29+,30-/m1/s1 1 Positive BILELIB19 572.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51N3O6 XPORNVNQXGCFIS-CGHINTFDSA-N XPORNVNQXGCFIS Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432577 CCMSLIB00016211594 52012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.788004 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52012 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582718 49259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.788004 1.79713 6.0 0.0010375977 577.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49259 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00010010612 60811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.787846 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60811 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00010010612 20739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.787846 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20739 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00006582469 60741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78783 2.12304 12.0 0.0010070801 474.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60741 1 Val-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 474.357 491.361 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)9-6-17(3)20-7-8-21-19-15-24(32)23-14-18(31)10-12-29(23,5)22(19)11-13-28(20,21)4/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,26?,28-,29-/m1/s1 2 Positive BILELIB19 474.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 STPSGKIPCULXDW-RZUWVZROSA-N STPSGKIPCULXDW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582469 CCMSLIB00013576194 60601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787797 0.0 7.0 0.0 198.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60601 1 fructose (known structural isomers: 6; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.097 180.063 1 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576194 CCMSLIB00013576194 60595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787797 0.0 7.0 0.0 198.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60595 1 fructose (known structural isomers: 6; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.097 180.063 1 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576194 CCMSLIB00012864065 35153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.787659 6.49304 6.0 0.0020141602 310.201 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35153 1 N-(decahydronaphthalen-2-yl)-4-(pyrazin-2-yl)pyrimidin-2-amine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 310.203 309.195 1 c1cnc(-c2nc(NC3CCC4CCCCC4C3)ncc2)cn1 InChI=1S/C18H23N5/c1-2-4-14-11-15(6-5-13(14)3-1)22-18-21-8-7-16(23-18)17-12-19-9-10-20-17/h7-10,12-15H,1-6,11H2,(H,21,22,23) PCZWPSFUVKNGKM-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 310.203 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H23N5 PCZWPSFUVKNGKM-UHFFFAOYSA-N PCZWPSFUVKNGKM Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012864065 CCMSLIB00012864065 65784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.787659 6.49304 6.0 0.0020141602 310.201 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65784 1 N-(decahydronaphthalen-2-yl)-4-(pyrazin-2-yl)pyrimidin-2-amine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 310.203 309.195 1 c1cnc(-c2nc(NC3CCC4CCCCC4C3)ncc2)cn1 InChI=1S/C18H23N5/c1-2-4-14-11-15(6-5-13(14)3-1)22-18-21-8-7-16(23-18)17-12-19-9-10-20-17/h7-10,12-15H,1-6,11H2,(H,21,22,23) PCZWPSFUVKNGKM-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 310.203 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H23N5 PCZWPSFUVKNGKM-UHFFFAOYSA-N PCZWPSFUVKNGKM Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012864065 CCMSLIB00012864065 65612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.787659 6.49304 6.0 0.0020141602 310.201 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65612 1 N-(decahydronaphthalen-2-yl)-4-(pyrazin-2-yl)pyrimidin-2-amine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 310.203 309.195 1 c1cnc(-c2nc(NC3CCC4CCCCC4C3)ncc2)cn1 InChI=1S/C18H23N5/c1-2-4-14-11-15(6-5-13(14)3-1)22-18-21-8-7-16(23-18)17-12-19-9-10-20-17/h7-10,12-15H,1-6,11H2,(H,21,22,23) PCZWPSFUVKNGKM-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 310.203 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H23N5 PCZWPSFUVKNGKM-UHFFFAOYSA-N PCZWPSFUVKNGKM Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012864065 CCMSLIB00016341888 17420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.787585 0.0 9.0 0.0 551.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17420 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00005435532 19822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787582 0.0 10.0 0.0 434.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19822 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00003140107 62923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62923 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 3715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3715 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 62831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62831 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 62732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62732 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 3425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3425 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 62767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62767 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 3513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3513 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 62928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62928 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 3929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3929 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 3600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3600 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 3963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3963 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 3524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3524 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 3426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3426 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 3954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3954 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 3499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3499 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 62837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62837 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 3539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3539 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 3693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78758 10.55822 10.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3693 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00005465336 65754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787572 2.40949 13.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65754 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00011432476 3394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787548 1.93221 18.0 0.0009765625 505.412 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3394 1 Agmatine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 505.411 504.404 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O3/c1-18(6-9-25(36)32-14-4-5-15-33-27(30)31)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(34)16-19(28)17-24(26)35/h18-24,26,34-35H,4-17H2,1-3H3,(H,32,36)(H4,30,31,33)/t18-,19+,20-,21-,22+,23+,24-,26+,28+,29-/m1/s1 1 Positive BILELIB19 505.411 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O3 FPTHYTPDVJLPTB-QEKNZLCGSA-N FPTHYTPDVJLPTB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432476 CCMSLIB00011432557 61 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.787423 3.51272 10.0 0.0020141602 573.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00013576660 9739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787423 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_9739 1 Palmitic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 274.274 256.24 1 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 274.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N IPCSVZSSVZVIGE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576660 CCMSLIB00016341671 77285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787354 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77285 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 77326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787354 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77326 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 77345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787354 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77345 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00006582703 75345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.78731 3.74134 10.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75345 1 Phe-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-CIBYOIBHSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582703 CCMSLIB00011432593 41874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787286 1.98877 6.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41874 1 Leu-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432593 CCMSLIB00016211594 62044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787252 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62044 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 48746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.787252 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48746 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016340182 36155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.787233 0.0 7.0 0.0 286.237 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36155 1 Candidate Leucine-C10:0 (delta mass:154.1356) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 286.237 286.237 0 CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 286.237 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340182 CCMSLIB00016340182 52837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.787233 0.0 7.0 0.0 286.237 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52837 1 Candidate Leucine-C10:0 (delta mass:154.1356) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 286.237 286.237 0 CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 286.237 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340182 CCMSLIB00016340182 36170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.787233 0.0 7.0 0.0 286.237 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36170 1 Candidate Leucine-C10:0 (delta mass:154.1356) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 286.237 286.237 0 CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 286.237 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340182 CCMSLIB00016340182 52742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.787233 0.0 7.0 0.0 286.237 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52742 1 Candidate Leucine-C10:0 (delta mass:154.1356) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 286.237 286.237 0 CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 286.237 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340182 CCMSLIB00016340182 35986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.787233 0.0 7.0 0.0 286.237 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35986 1 Candidate Leucine-C10:0 (delta mass:154.1356) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 286.237 286.237 0 CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 286.237 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340182 CCMSLIB00016340182 52731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.787233 0.0 7.0 0.0 286.237 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52731 1 Candidate Leucine-C10:0 (delta mass:154.1356) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 286.237 286.237 0 CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 286.237 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340182 CCMSLIB00016340182 36345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.787233 0.0 7.0 0.0 286.237 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36345 1 Candidate Leucine-C10:0 (delta mass:154.1356) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 286.237 286.237 0 CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 286.237 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340182 CCMSLIB00016340182 52633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.787233 0.0 7.0 0.0 286.237 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52633 1 Candidate Leucine-C10:0 (delta mass:154.1356) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 286.237 286.237 0 CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 286.237 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340182 CCMSLIB00016340182 36392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.787233 0.0 7.0 0.0 286.237 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36392 1 Candidate Leucine-C10:0 (delta mass:154.1356) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 286.237 286.237 0 CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 286.237 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340182 CCMSLIB00016340182 52864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.787233 0.0 7.0 0.0 286.237 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52864 1 Candidate Leucine-C10:0 (delta mass:154.1356) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 286.237 286.237 0 CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 286.237 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C16H31NO3 KDQCSJBLQLMYLH-UHFFFAOYSA-N KDQCSJBLQLMYLH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340182 CCMSLIB00000840592 29225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.787222 3.68679 6.0 0.0010070801 273.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29225 1 Nematophin LC-ESI qTof Other HW HW M+H 273.159 0.0 0 CCC(C)C(C(NCCC1=CNC2=C1C=CC=C2)=O)=O InChI=1S/C16H20N2O2/c1-3-11(2)15(19)16(20)17-9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,18H,3,8-9H2,1-2H3,(H,17,20) 3 Positive GNPS-LIBRARY 273.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H20N2O2 NIQUZFQMNMNAMD-UHFFFAOYSA-N NIQUZFQMNMNAMD Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000840592 CCMSLIB00006582007 36986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787138 39.68492 13.0 0.018981934 478.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36986 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582007 CCMSLIB00005464535 43846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.787109 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_43846 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00016211594 72356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.787108 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72356 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582176 77702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787102 30.37263 16.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77702 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582176 CCMSLIB00006582176 77685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787102 30.37263 16.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77685 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582176 CCMSLIB00006679002 81872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.787067 0.0 6.0 0.0 316.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81872 1 DECANOYLCARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037062 M+H 316.248 0.0 1 CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3""" 3 positive MONA 316.248 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze LZOSYCMHQXPBFU-UHFFFAOYSA-N LZOSYCMHQXPBFU Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679002 CCMSLIB00005465119 84302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.787055 2.09421 13.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84302 1 """((4R)-4-((3R,5S,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 466.316 465.309 1 C[C@H](CCC(NCC(O)=O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1""" 1 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465119 CCMSLIB00010122665 14926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.787006 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14926 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122665 CCMSLIB00010120210 4469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786994 0.0 13.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4469 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00010123244 28216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78697 1.98918 12.0 0.0010070801 506.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28216 1 Candidate sulfated cholic acid LC-ESI qTof Lysate Dorrestein Dorrestein M+H 506.28 0.0 1 3 Positive GNPS-LIBRARY 506.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123244 CCMSLIB00006114412 43562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786929 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43562 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016341890 16414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.78692 3.81205 10.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16414 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00016341076 83667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786821 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83667 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 83685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786821 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83685 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 16121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.786821 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16121 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 16008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.786821 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16008 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 16010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.786821 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16010 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 16020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.786821 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16020 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 16166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.786821 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16166 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 16135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.786821 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16135 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 83590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786821 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83590 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00005465339 71925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.78682 0.0 15.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71925 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00013576291 24348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786742 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24348 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006402335 46831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786731 3.41175 6.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46831 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402335 CCMSLIB00016211594 83278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786679 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83278 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341908 62947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78654 1.85824 10.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62947 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 62978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78654 1.85824 10.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62978 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 63006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78654 1.85824 10.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63006 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00005465439 35142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786492 0.0 13.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35142 1 """methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 371.294 388.298 1 [H][C@@]12CC[C@]3([H])C=CCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@]2(CC[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H40O3 HDXFKPPIKDSQGU-HFCBJCDPSA-N HDXFKPPIKDSQGU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465439 CCMSLIB00006582021 41666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.786486 3.6661 9.0 0.0020141602 549.403 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41666 1 Arg-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-DEGPTPIDSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582021 CCMSLIB00006582021 41633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.786486 3.6661 9.0 0.0020141602 549.403 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41633 1 Arg-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-DEGPTPIDSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582021 CCMSLIB00006582021 41581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.786486 3.6661 9.0 0.0020141602 549.403 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41581 1 Arg-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-DEGPTPIDSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582021 CCMSLIB00006582021 41571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.786486 3.6661 9.0 0.0020141602 549.403 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41571 1 Arg-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-DEGPTPIDSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582021 CCMSLIB00006582021 41625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.786486 3.6661 9.0 0.0020141602 549.403 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41625 1 Arg-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-DEGPTPIDSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582021 CCMSLIB00006582021 41671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.786486 3.6661 9.0 0.0020141602 549.403 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41671 1 Arg-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-DEGPTPIDSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582021 CCMSLIB00006582021 41651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.786486 3.6661 9.0 0.0020141602 549.403 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41651 1 Arg-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-DEGPTPIDSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582021 CCMSLIB00006582344 60880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78647 2.11422 9.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60880 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582344 CCMSLIB00006582344 60852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78647 2.11422 9.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60852 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582344 CCMSLIB00006582344 60875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78647 2.11422 9.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60875 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582344 CCMSLIB00006584307 12153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.786446 2.21662 13.0 0.0010070801 454.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12153 1 Pro-DCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 454.332 489.345 1 C[C@H](CCC(N1CCCC1C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO5/c1-17(6-11-26(33)30-14-4-5-24(30)27(34)35)21-9-10-22-20-8-7-18-15-19(31)12-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 454.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 BHWXBRBFQBOUAF-AHCXIMKTSA-N BHWXBRBFQBOUAF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584307 CCMSLIB00006582247 400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.786446 0.0 10.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_400 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582247 CCMSLIB00013576375 16798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.786392 0.0 10.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16798 1 Stearic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 302.305 284.272 1 CCCCCCCCCCCCCCCCCC(=O)O InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 302.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H36O2 QIQXTHQIDYTFRH-UHFFFAOYSA-N QIQXTHQIDYTFRH Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576375 CCMSLIB00013576260 32984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.786366 0.0 7.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32984 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00005465439 36139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786327 0.0 13.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36139 1 """methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 371.294 388.298 1 [H][C@@]12CC[C@]3([H])C=CCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@]2(CC[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H40O3 HDXFKPPIKDSQGU-HFCBJCDPSA-N HDXFKPPIKDSQGU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465439 CCMSLIB00016345969 69616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786257 49.27078 6.0 0.014984131 304.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69616 1 L-DOPA_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 304.118 303.111 1 Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1559 O=C(O)C(Cc1ccc(O)c(O)c1)NCc1ccccc1O InChI=1S/C16H17NO5/c18-13-4-2-1-3-11(13)9-17-12(16(21)22)7-10-5-6-14(19)15(20)8-10/h1-6,8,12,17-20H,7,9H2,(H,21,22) 1 Positive GNPS-ALKYLAMINES-LIBRARY 304.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H17NO5 FUCOROLGKSQPIW-UHFFFAOYSA-N FUCOROLGKSQPIW Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016345969 CCMSLIB00016345969 69659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786257 49.27078 6.0 0.014984131 304.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69659 1 L-DOPA_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 304.118 303.111 1 Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1559 O=C(O)C(Cc1ccc(O)c(O)c1)NCc1ccccc1O InChI=1S/C16H17NO5/c18-13-4-2-1-3-11(13)9-17-12(16(21)22)7-10-5-6-14(19)15(20)8-10/h1-6,8,12,17-20H,7,9H2,(H,21,22) 1 Positive GNPS-ALKYLAMINES-LIBRARY 304.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H17NO5 FUCOROLGKSQPIW-UHFFFAOYSA-N FUCOROLGKSQPIW Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016345969 CCMSLIB00016345969 69654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786257 49.27078 6.0 0.014984131 304.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69654 1 L-DOPA_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 304.118 303.111 1 Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1559 O=C(O)C(Cc1ccc(O)c(O)c1)NCc1ccccc1O InChI=1S/C16H17NO5/c18-13-4-2-1-3-11(13)9-17-12(16(21)22)7-10-5-6-14(19)15(20)8-10/h1-6,8,12,17-20H,7,9H2,(H,21,22) 1 Positive GNPS-ALKYLAMINES-LIBRARY 304.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H17NO5 FUCOROLGKSQPIW-UHFFFAOYSA-N FUCOROLGKSQPIW Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016345969 CCMSLIB00005465339 65515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786248 0.0 13.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65515 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00005464773 9936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.786207 0.0 14.0 0.0 433.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9936 1 """ethyl (R)-4-((5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 433.295 432.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CCC(C4)=O)=O)CCC(OCC)=O """InChI=1S/C26H40O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-21,24,28H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21-,24+,25+,26-/m1/s1""" 1 Positive BILELIB19 433.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H40O5 SXNROIKPQUADKR-CYHKELSUSA-N SXNROIKPQUADKR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464773 CCMSLIB00012447360 53097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786183 3.2889 6.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53097 1 Capsaicin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 306.206 305.199 1 COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ YKPUWZUDDOIDPM-SOFGYWHQSA-N 1 Positive MSNLIB-POSITIVE 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012447360 CCMSLIB00006679326 75360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.786169 5.75159 6.0 0.0010070801 175.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75360 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00016339100 75634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75634 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75229 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75793 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75743 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75784 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75041 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75170 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75594 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75742 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75439 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75130 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75505 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75297 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75208 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75777 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75705 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75449 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75518 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75135 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75968 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75665 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75945 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 75464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786162 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75464 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00006680117 35223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786117 4.25386 13.0 0.0019836426 466.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35223 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037407 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680117 CCMSLIB00005884962 20181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786113 5.50058 6.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20181 1 D-SORBITOL - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1 50-70-4 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 1 Positive GNPS-LIBRARY 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884962 CCMSLIB00013576564 23462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786099 0.0 6.0 0.0 279.232 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23462 1 gamma-Linolenic acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 279.232 278.225 1 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576564 CCMSLIB00013576564 23459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786099 0.0 6.0 0.0 279.232 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23459 1 gamma-Linolenic acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 279.232 278.225 1 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576564 CCMSLIB00013576564 23464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.786099 0.0 6.0 0.0 279.232 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23464 1 gamma-Linolenic acid (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 279.232 278.225 1 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576564 CCMSLIB00016341812 6887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.786042 5.58608 9.0 0.0029907227 535.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6887 1 Tryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 535.388 534.382 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1508 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O3/c1-21(8-11-31(38)39)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-30(32)37)35-17-14-22-20-36-29-7-5-4-6-25(22)29/h4-7,20-21,23-24,26-28,30,32,35-37H,8-19H2,1-3H3,(H,38,39)/t21-,23+,24?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 535.388 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O3 RTMDAGNQLZXLOG-WTNCGTJQSA-N RTMDAGNQLZXLOG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341812 CCMSLIB00005465439 24712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785998 0.0 13.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24712 1 """methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 371.294 388.298 1 [H][C@@]12CC[C@]3([H])C=CCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@]2(CC[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H40O3 HDXFKPPIKDSQGU-HFCBJCDPSA-N HDXFKPPIKDSQGU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465439 CCMSLIB00006581917 9986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.78594 0.0 14.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9986 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00011432512 65140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.785885 4.10758 6.0 0.0020141602 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65140 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 490.352 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432512 CCMSLIB00011435210 76257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.785847 0.0 9.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76257 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 76259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.785847 0.0 9.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76259 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 76116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.785847 0.0 9.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76116 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00011435210 76060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785847 0.0 9.0 0.0 314.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76060 1 spermidine-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 314.317 313.309 1 CCCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h20H,2-17,19H2,1H3,(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 314.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39N3O ISOXZAKBYGXANI-UHFFFAOYSA-N ISOXZAKBYGXANI Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435210 CCMSLIB00005467944 18046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78584 0.0 13.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18046 1 Lysine conjugated cholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 537.39 0.0 1 C[CH](CCC(NC(CCCCN)C(O)=O)=O)[CH]1CC[CH]2[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38) 3 Positive GNPS-LIBRARY 537.39 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H52N2O6 FTOTVNJFGHCOCZ-UHFFFAOYSA-N FTOTVNJFGHCOCZ Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467944 CCMSLIB00011432471 9183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.785788 4.28073 16.0 0.0019836426 463.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9183 1 Putrescine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 463.389 462.382 1 NCCCCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O InChI=1S/C28H50N2O3/c1-18(6-9-25(33)30-15-5-4-14-29)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(31)16-19(27)17-24(26)32/h18-24,26,31-32H,4-17,29H2,1-3H3,(H,30,33)/t18-,19+,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1 1 Positive BILELIB19 463.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H50N2O3 LHLFDMOBWVGAJE-XFHNMMOESA-N LHLFDMOBWVGAJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432471 CCMSLIB00006581996 79773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.785777 1.80733 16.0 0.0009765625 540.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79773 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00010120210 33268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785624 0.0 13.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33268 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120210 CCMSLIB00006582595 49224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.785502 0.0 8.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49224 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582595 CCMSLIB00006582595 49216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.785502 0.0 8.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49216 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582595 CCMSLIB00016352829 64752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785491 61.99208 6.0 0.016998291 274.184 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64752 1 Aspartic acid_2-Decanone (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 274.201 273.194 1 2-Decanone_Amine_batch1_P1_E3.mzML:scan:279 CCCCCCCCC(C)NC(CC(=O)O)C(=O)O InChI=1S/C14H27NO4/c1-3-4-5-6-7-8-9-11(2)15-12(14(18)19)10-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 274.201 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27NO4 VAYLKNOFMVHYKD-UHFFFAOYSA-N VAYLKNOFMVHYKD Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352829 CCMSLIB00016352829 59808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.785491 61.99208 6.0 0.016998291 274.184 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59808 1 Aspartic acid_2-Decanone (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 274.201 273.194 1 2-Decanone_Amine_batch1_P1_E3.mzML:scan:279 CCCCCCCCC(C)NC(CC(=O)O)C(=O)O InChI=1S/C14H27NO4/c1-3-4-5-6-7-8-9-11(2)15-12(14(18)19)10-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 274.201 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H27NO4 VAYLKNOFMVHYKD-UHFFFAOYSA-N VAYLKNOFMVHYKD Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352829 CCMSLIB00011432568 26018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785451 3.41739 9.0 0.0020141602 589.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26018 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432568 CCMSLIB00016357544 48303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.785439 8.4992 6.0 0.0039978027 470.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48303 1 Histamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 470.374 469.367 1 Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1398 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47N3O2/c1-19(4-9-27(33)34)24-7-8-25-23-6-5-20-16-21(31-15-12-22-17-30-18-32-22)10-13-28(20,2)26(23)11-14-29(24,25)3/h17-21,23-26,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t19-,20-,21?,23+,24-,25+,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 470.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O2 GMBIPPMEFUHRDH-JLFSZYEKSA-N GMBIPPMEFUHRDH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357544 CCMSLIB00006582343 68157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.785364 28.33544 11.0 0.014007568 494.362 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68157 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582343 CCMSLIB00006582244 8292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.785335 0.0 10.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8292 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00011432554 17392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.785307 3.74134 11.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17392 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432554 CCMSLIB00010011402 86353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.785305 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86353 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 86290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.785305 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86290 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 48422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785305 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48422 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 48461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785305 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48461 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 48035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785305 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48035 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 86365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.785305 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86365 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00005464535 42784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.785286 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42784 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006583780 26033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785258 0.0 13.0 0.0 510.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26033 1 Thr-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25-,27-,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-WWTHLWKASA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583780 CCMSLIB00006582718 21213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785243 3.48855 8.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21213 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582718 50501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.785243 3.48855 8.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50501 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582718 21211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785243 3.48855 8.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21211 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582718 50343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.785243 3.48855 8.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50343 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582718 21209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785243 3.48855 8.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21209 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582718 50497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.785243 3.48855 8.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50497 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582718 50248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.785243 3.48855 8.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50248 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582718 21210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785243 3.48855 8.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21210 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582718 50448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.785243 3.48855 8.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50448 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582718 21208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785243 3.48855 8.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21208 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582718 50410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.785243 3.48855 8.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50410 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582718 50527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.785243 3.48855 8.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50527 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582718 21212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785243 3.48855 8.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21212 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00006582718 50344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.785243 3.48855 8.0 0.0020141602 577.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50344 1 Trp-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32+,34-,35-/m1/s1 2 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-TUFZATFZSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582718 CCMSLIB00011432648 85354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.785097 1.92871 12.0 0.0009765625 506.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85354 1 Met-DCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 506.329 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-10-26(33)30-24(27(34)35)12-14-36-4)21-8-9-22-20-7-6-18-15-19(31)11-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,25+,28+,29-/m1/s1 1 Positive BILELIB19 506.329 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S LKUHGQIXJRDHNR-LSFYHZGBSA-N LKUHGQIXJRDHNR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432648 CCMSLIB00006114412 61772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.785082 4.1076 9.0 0.0010070801 245.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61772 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013576291 27639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.785062 0.0 8.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27639 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006114412 81139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.785034 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81139 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016211594 37386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784996 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37386 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432559 22136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.784937 5.28568 10.0 0.0030517578 577.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22136 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432559 CCMSLIB00006582698 403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784933 5.84265 15.0 0.0030517578 522.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_403 1 Met-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.324 539.328 1 C[C@H](CCC(N[C@@H](CCSC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 522.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-ZAQPMLJDSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582698 CCMSLIB00012434972 25833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.784894 0.0 7.0 0.0 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25833 1 Neohesperidin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 628.224 610.19 1 COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 ARGKVCXINMKCAZ-UZRWAPQLSA-N 1 Positive MSNLIB-POSITIVE 628.224 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 ARGKVCXINMKCAZ-UZRWAPQLSA-N ARGKVCXINMKCAZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012434972 CCMSLIB00012877435 29170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29170 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29207 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 28961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28961 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68136 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68297 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29123 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 28952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28952 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29541 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29422 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29237 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29077 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68108 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29250 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68491 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68192 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29333 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68130 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68272 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 28922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28922 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68221 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 28974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28974 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68383 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68249 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68145 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 68289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68289 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00012877435 29623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784874 0.0 6.0 0.0 214.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29623 1 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 214.144 213.136 1 CC(C)(C)CC(=O)N1CCCC1C(=O)O InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15) ICGZUNNKSIRQNH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 214.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO3 ICGZUNNKSIRQNH-UHFFFAOYSA-N ICGZUNNKSIRQNH Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012877435 CCMSLIB00005465223 23602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.784795 2.10531 10.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23602 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00005465223 23613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.784795 2.10531 10.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23613 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00005435537 55994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.784773 2.4308 10.0 0.0010070801 414.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55994 1 glycoursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 414.3 449.314 1 64480-66-6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435537 CCMSLIB00016211594 13693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.784766 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13693 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 49191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.784766 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49191 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464716 34813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.784679 2.61622 13.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34813 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00005465275 22106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.784667 0.0 13.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22106 1 """(4R)-4-((1R,3S,5S,7R,9S,10S,12S,13R,14S,17R)-1,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 407.279 424.283 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)[C@H](O)C[C@@H](O)C2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14+,15-,16+,17+,18-,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O6 UYVVLXVBEQAATF-WAIVXGPNSA-N UYVVLXVBEQAATF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465275 CCMSLIB00013576350 38362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784614 0.98701 8.0 0.0009765625 989.419 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38362 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00006582262 79754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.784609 0.0 7.0 0.0 568.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79754 1 His-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 568.336 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 2 Positive BILELIB19 568.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582262 CCMSLIB00011434750 68377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.784553 0.0 6.0 0.0 232.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68377 1 Glu-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 232.118 231.111 1 CCCCC(NC(C(O)=O)CCC(O)=O)=O InChI=1S/C10H17NO5/c1-2-3-4-8(12)11-7(10(15)16)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 232.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17NO5 KKCFDSWTTVKCMV-UHFFFAOYSA-N KKCFDSWTTVKCMV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434750 CCMSLIB00016211594 39889 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784526 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39889 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 67686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.784526 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67686 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432473 9149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.784506 0.0 14.0 0.0 477.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9149 1 Cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 477.405 476.398 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O3/c1-19(7-10-26(34)31-16-6-4-5-15-30)22-8-9-23-27-24(12-14-29(22,23)3)28(2)13-11-21(32)17-20(28)18-25(27)33/h19-25,27,32-33H,4-18,30H2,1-3H3,(H,31,34)/t19-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1 1 Positive BILELIB19 477.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O3 QXCOJCIHBRJWEX-NKRMQULXSA-N QXCOJCIHBRJWEX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432473 CCMSLIB00016211594 31785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784477 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31785 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582247 10715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.784453 0.0 9.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10715 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582247 CCMSLIB00016341749 34 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784379 1.98891 10.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_34 1 Proline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 506.348 505.34 1 3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1261 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47NO6/c1-16(6-9-25(33)34)19-7-8-20-26-21(15-24(32)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)31)30-12-4-5-22(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 506.348 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO6 IZRXKIORXYZUPA-DCUKCSHJSA-N IZRXKIORXYZUPA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341749 CCMSLIB00013640956 75387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.784362 4.0132 8.0 0.0009918213 247.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75387 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 75395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.784362 4.0132 8.0 0.0009918213 247.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75395 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006584337 37059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.784315 2.16886 15.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37059 1 Ala-DCA ESI qToF Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584337 CCMSLIB00005731255 6569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.784255 3.47226 7.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6569 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731255 CCMSLIB00005435514 17331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.784245 2.24641 17.0 0.0010070801 448.307 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17331 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435514 CCMSLIB00004721671 7571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7571 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7570 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7567 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7573 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7609 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7566 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7572 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7606 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7568 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7605 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7569 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7604 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7607 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7602 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7608 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 7603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784181 8.74211 13.0 0.0059814453 684.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7603 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00011435163 53200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784143 0.0 6.0 0.0 316.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53200 1 Glu-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 316.212 315.205 1 CCCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 316.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H29NO5 ROSWHBDLUMOYGD-UHFFFAOYSA-N ROSWHBDLUMOYGD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435163 CCMSLIB00011435163 53215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.784143 0.0 6.0 0.0 316.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53215 1 Glu-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 316.212 315.205 1 CCCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 316.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H29NO5 ROSWHBDLUMOYGD-UHFFFAOYSA-N ROSWHBDLUMOYGD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435163 CCMSLIB00013576230 33713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.784102 1.63871 6.0 0.0010375977 633.179 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_33713 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576230 CCMSLIB00005464798 33244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.78408 0.0 12.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33244 1 """(R)-4-((3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C[C@@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-PLYQRAMGSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464798 CCMSLIB00012448529 388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.78394 0.0 6.0 0.0 868.505 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_388 1 MEGxp0_001776 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 868.505 867.498 1 C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1 InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23?,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,43+,44-,45-/m0/s1 ZGVSETXHNHBTRK-UJAAUXMUSA-N 1 Positive MSNLIB-POSITIVE 868.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C45H73NO15 ZGVSETXHNHBTRK-UJAAUXMUSA-N ZGVSETXHNHBTRK Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012448529 CCMSLIB00005464808 42857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.78385 0.0 13.0 0.0 387.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42857 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00005467944 62694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.783753 0.0 13.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62694 1 Lysine conjugated cholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 537.39 0.0 1 C[CH](CCC(NC(CCCCN)C(O)=O)=O)[CH]1CC[CH]2[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38) 3 Positive GNPS-LIBRARY 537.39 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H52N2O6 FTOTVNJFGHCOCZ-UHFFFAOYSA-N FTOTVNJFGHCOCZ Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467944 CCMSLIB00005465439 26203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.783738 0.0 12.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26203 1 """methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 371.294 388.298 1 [H][C@@]12CC[C@]3([H])C=CCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@]2(CC[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H40O3 HDXFKPPIKDSQGU-HFCBJCDPSA-N HDXFKPPIKDSQGU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465439 CCMSLIB00005464711 66991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.78372 0.0 12.0 0.0 343.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66991 1 """(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 343.263 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C[C@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-21(26)27)16-4-5-17-15-12-20(25)19-11-14(24)6-8-23(19,3)18(15)7-9-22(16,17)2/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15+,16-,17+,18+,19+,20+,22-,23-/m1/s1""" 1 Positive BILELIB19 343.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 ZBAVIUQLFUYWMT-NNUWNQTCSA-N ZBAVIUQLFUYWMT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464711 CCMSLIB00011429895 7118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.783632 2.02108 16.0 0.0010070801 498.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7118 1 (((3a)-3-hydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+H 498.288 497.281 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]([C@]12C)CC[C@@]1([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O)=O)=O InChI=1S/C26H43NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1 1 Positive BILELIB19 498.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S JEOWFUUZGBIMSQ-BPNNUEQISA-N JEOWFUUZGBIMSQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429895 CCMSLIB00016211855 26134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.783563 1.82503 6.0 0.0009765625 535.095 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_26134 1 3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_2-iodo-5-methoxybenzoic-acid_cadaverine [CCS=198.815185546875] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 535.094 534.086 1 COc1ccc(I)c(C(=O)NCCCCCNC(=O)c2cccc(-n3cnnn3)c2)c1 InChI=1S/C21H23IN6O3/c1-31-17-8-9-19(22)18(13-17)21(30)24-11-4-2-3-10-23-20(29)15-6-5-7-16(12-15)28-14-25-26-27-28/h5-9,12-14H,2-4,10-11H2,1H3,(H,23,29)(H,24,30) 1 Positive GNPS-ION-MOBILITY-LIBRARY 535.094 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H23IN6O3 YVSCUUFYTXFLLT-UHFFFAOYSA-N YVSCUUFYTXFLLT Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211855 CCMSLIB00006584560 6603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.783435 3.87829 14.0 0.0020141602 519.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6603 1 Gln-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 519.342 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 519.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-IHBHWSSVSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584560 CCMSLIB00006584560 79671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.783435 3.87829 14.0 0.0020141602 519.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79671 1 Gln-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 519.342 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 519.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-IHBHWSSVSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584560 CCMSLIB00006584560 6600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.783435 3.87829 14.0 0.0020141602 519.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6600 1 Gln-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 519.342 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 519.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-IHBHWSSVSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584560 CCMSLIB00006584560 79668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.783435 3.87829 14.0 0.0020141602 519.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79668 1 Gln-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 519.342 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 519.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-IHBHWSSVSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584560 CCMSLIB00006114412 38799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.783384 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38799 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006584231 17027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.7833 0.0 11.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17027 1 Ala-DCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584231 CCMSLIB00016341890 84367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.783231 3.81205 13.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84367 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00005467944 39 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.783217 0.0 8.0 0.0 537.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39 1 Lysine conjugated cholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 537.39 0.0 1 C[CH](CCC(NC(CCCCN)C(O)=O)=O)[CH]1CC[CH]2[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38) 3 Positive GNPS-LIBRARY 537.39 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H52N2O6 FTOTVNJFGHCOCZ-UHFFFAOYSA-N FTOTVNJFGHCOCZ Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467944 CCMSLIB00016211594 76618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.783208 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76618 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432538 18040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.783184 2.07066 13.0 0.0010070801 486.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18040 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432538 CCMSLIB00011432538 18024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.783184 2.07066 13.0 0.0010070801 486.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18024 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432538 CCMSLIB00006582243 64235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78318 2.20683 11.0 0.0010070801 456.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64235 1 Val-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 456.347 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 456.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582243 CCMSLIB00006582119 40568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.783165 0.0 10.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40568 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582119 CCMSLIB00011435145 52027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.783153 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52027 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 52026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.783153 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52026 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 79626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.783153 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79626 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 52025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.783153 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52025 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 79818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.783153 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79818 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 79735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.783153 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79735 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00006583969 418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.783022 2.14124 13.0 0.0010070801 470.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_418 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 470.326 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 470.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583969 CCMSLIB00003139278 67269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.783008 5.31416 13.0 0.0019836426 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67269 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00006582233 49538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.782971 0.0 10.0 0.0 458.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49538 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 458.326 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 458.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582233 CCMSLIB00011432557 23425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78292 1.70314 16.0 0.0009765625 573.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23425 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00006582086 2905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.782918 1.98117 14.0 0.0010070801 508.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2905 1 Asp-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO7/c1-15(4-9-24(32)29-22(26(35)36)14-25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-27(16,2)21(18)13-23(31)28(19,20)3/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 KRXFBWAVDGDSRN-NNXRQJHTSA-N KRXFBWAVDGDSRN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582086 CCMSLIB00005464535 10609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.782855 0.0 6.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10609 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00003134878 4355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.782822 30.34782 6.0 0.006011963 198.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4355 1 Spectral Match to D-Altrose from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+NH4 198.102 180.063 1 1990290 C([C@@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 3 Positive GNPS-NIST14-MATCHES 198.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 WQZGKKKJIJFFOK-RSVSWTKNSA-N WQZGKKKJIJFFOK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides|Flavonoids Disaccharides|Flavones|Monosaccharides|Polysaccharides Carbohydrates|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134878 CCMSLIB00003134878 4359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.782822 30.34782 6.0 0.006011963 198.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4359 1 Spectral Match to D-Altrose from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+NH4 198.102 180.063 1 1990290 C([C@@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 3 Positive GNPS-NIST14-MATCHES 198.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 WQZGKKKJIJFFOK-RSVSWTKNSA-N WQZGKKKJIJFFOK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides|Flavonoids Disaccharides|Flavones|Monosaccharides|Polysaccharides Carbohydrates|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134878 CCMSLIB00013576230 44213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.782808 0.0 9.0 0.0 633.178 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44213 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576230 CCMSLIB00006582292 19445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782779 1.81285 9.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19445 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 17197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782779 1.81285 9.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17197 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 19444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782779 1.81285 9.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19444 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 19419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782779 1.81285 9.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19419 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 17207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782779 1.81285 9.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17207 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 17196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782779 1.81285 9.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17196 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 19427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782779 1.81285 9.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19427 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 19423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782779 1.81285 9.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19423 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 17216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782779 1.81285 9.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17216 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 17217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782779 1.81285 9.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17217 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 17206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782779 1.81285 9.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17206 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00006582292 19443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782779 1.81285 9.0 0.0010375977 572.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19443 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582292 CCMSLIB00012448529 469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.782768 0.0 6.0 0.0 868.505 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_469 1 MEGxp0_001776 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 868.505 867.498 1 C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1 InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23?,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,43+,44-,45-/m0/s1 ZGVSETXHNHBTRK-UJAAUXMUSA-N 1 Positive MSNLIB-POSITIVE 868.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C45H73NO15 ZGVSETXHNHBTRK-UJAAUXMUSA-N ZGVSETXHNHBTRK Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012448529 CCMSLIB00016341815 44983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.782693 29.30414 17.0 0.015014648 512.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44983 1 Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1372 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 XETODCHEWRDFSB-IAAOSCNBSA-N XETODCHEWRDFSB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341815 CCMSLIB00016341815 44890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.782693 29.30414 17.0 0.015014648 512.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44890 1 Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1372 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 XETODCHEWRDFSB-IAAOSCNBSA-N XETODCHEWRDFSB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341815 CCMSLIB00016341815 44981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.782693 29.30414 17.0 0.015014648 512.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44981 1 Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1372 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 XETODCHEWRDFSB-IAAOSCNBSA-N XETODCHEWRDFSB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341815 CCMSLIB00016341815 44979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.782693 29.30414 17.0 0.015014648 512.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44979 1 Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1372 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 XETODCHEWRDFSB-IAAOSCNBSA-N XETODCHEWRDFSB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341815 CCMSLIB00016341815 44888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.782693 29.30414 17.0 0.015014648 512.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44888 1 Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1372 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 XETODCHEWRDFSB-IAAOSCNBSA-N XETODCHEWRDFSB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341815 CCMSLIB00016341815 44886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.782693 29.30414 17.0 0.015014648 512.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44886 1 Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1372 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 XETODCHEWRDFSB-IAAOSCNBSA-N XETODCHEWRDFSB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341815 CCMSLIB00000531526 36193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.782686 8.88132 6.0 0.0019989014 225.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36193 1 Phenazine-1-carboxylic Acid LC-ESI qTof Lysate Dorrestein Quinn M+H 225.068 0.0 1 3 Positive GNPS-LIBRARY 225.068 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000531526 CCMSLIB00006581640 72818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.782682 3.47226 9.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72818 1 linoleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 281.247 280.24 1 CCCCC\C=C/C\C=C/CCCCCCCC(O)=O """InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-""" OYHQOLUKZRVURQ-HZJYTTRNSA-N 1 Positive GNPS-SCIEX-LIBRARY 281.247 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581640 CCMSLIB00006584690 11272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.782637 0.0 10.0 0.0 454.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11272 1 Pro-HDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 454.332 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-26(33)30-14-4-5-24(30)27(34)35)20-7-8-21-19-16-25(32)23-15-18(31)10-12-29(23,3)22(19)11-13-28(20,21)2/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 454.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 CBUDWRGEUSIPLO-OPPBNAOESA-N CBUDWRGEUSIPLO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584690 CCMSLIB00005464545 3321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.7826 4.65906 10.0 0.0020141602 432.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3321 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 432.31 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464545 CCMSLIB00016352073 87014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.782474 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87014 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 87120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.782474 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87120 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 6319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.782474 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6319 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016352073 6307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.782474 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6307 1 Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 175.144 174.137 1 Propanal_Amine_batch1_P1_C10.mzML:scan:1551 CCCNC(CCCN)C(=O)O InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) [M+H]+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 VTBMGJPHPWZLJF-UHFFFAOYSA-N VTBMGJPHPWZLJF Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352073 CCMSLIB00016211987 80608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782464 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80608 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00016211987 80511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782464 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80511 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00016211987 80554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782464 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80554 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00016211987 80083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782464 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80083 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00016211987 80242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782464 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80242 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00016211987 80313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782464 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80313 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00016211987 80418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782464 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80418 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00016211987 80200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782464 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80200 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00005464717 34814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.782413 0.0 12.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34814 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464717 CCMSLIB00011436162 3796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782378 0.0 8.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3796 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 4080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782378 0.0 8.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4080 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 4126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782378 0.0 8.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4126 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00006582343 77349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.782305 30.37263 15.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77349 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582343 CCMSLIB00006582343 77334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.782305 30.37263 15.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77334 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582343 CCMSLIB00005464408 21092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.782223 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21092 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00016267541 24899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.782188 4.02541 7.0 0.0010070801 250.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24899 1 Mabuprofen [CCS=172.276] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 250.181 249.173 1 CC(C)Cc1ccc(C(C)C(=O)NCCO)cc1 InChI=1S/C15H23NO2/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(18)16-8-9-17/h4-7,11-12,17H,8-10H2,1-3H3,(H,16,18) 1 Positive GNPS-REFRAME-DRUG-CCS-LIBRARY 250.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23NO2 JVGUNCHERKJFCM-UHFFFAOYSA-N JVGUNCHERKJFCM Lipids and lipid-like molecules Prenol lipids Monoterpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016267541 CCMSLIB00016267541 5111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782188 4.02541 7.0 0.0010070801 250.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5111 1 Mabuprofen [CCS=172.276] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 250.181 249.173 1 CC(C)Cc1ccc(C(C)C(=O)NCCO)cc1 InChI=1S/C15H23NO2/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(18)16-8-9-17/h4-7,11-12,17H,8-10H2,1-3H3,(H,16,18) 1 Positive GNPS-REFRAME-DRUG-CCS-LIBRARY 250.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H23NO2 JVGUNCHERKJFCM-UHFFFAOYSA-N JVGUNCHERKJFCM Lipids and lipid-like molecules Prenol lipids Monoterpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016267541 CCMSLIB00010122751 12562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.782148 2.18382 17.0 0.0010070801 461.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12562 1 Oxytetracycline hydrochloride///oxytetracycline///Oxytetracycline CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 461.155 0.0 1 CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 """InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1""" 3 Positive BERKELEY-LAB 461.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H24N2O9 IWVCMVBTMGNXQD-UHFFFAOYSA-N IWVCMVBTMGNXQD Polycyclic aromatic polyketides Tetracyclines Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122751 CCMSLIB00006582116 41720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.782135 2.09663 8.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41720 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00016211594 67836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.782108 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67836 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00003139945 63808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.782095 0.0 11.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63808 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00016211594 85836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.782083 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85836 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 6620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.782083 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_6620 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006114412 5132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.782046 0.0 7.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5132 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013640956 69243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.782045 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69243 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 69256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.782045 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69256 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 69237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.782045 0.0 9.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69237 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00005435582 17059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.782008 2.0881 11.0 0.0010070801 482.293 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_17059 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.294 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 482.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435582 CCMSLIB00005435582 65523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.782008 2.0881 11.0 0.0010070801 482.293 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65523 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.294 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 482.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435582 CCMSLIB00011432558 22133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.78194 3.2805 9.0 0.001953125 595.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22133 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432558 CCMSLIB00006583866 55342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.781905 4.12454 12.0 0.0020141602 488.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55342 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583866 CCMSLIB00000567923 26363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.781876 3.47226 8.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26363 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00006377914 34317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.78186 0.0 9.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34317 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377914 CCMSLIB00005464408 30931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.781814 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30931 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00013576644 85413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781743 0.0 6.0 0.0 273.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85413 1 Naringenin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 273.076 272.068 1 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 273.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576644 CCMSLIB00006584920 66268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.781736 0.0 10.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66268 1 Ala-UDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584920 CCMSLIB00016211594 76657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781614 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76657 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582458 49529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.781606 2.03719 11.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49529 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582458 CCMSLIB00006582116 14070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781565 39.5819 15.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14070 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00006114412 74037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.781504 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74037 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016211594 64605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781481 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64605 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 36581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.781481 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36581 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00012281746 51904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781427 0.0 8.0 0.0 1034.55 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51904 1 Tomatine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 1034.55 1033.55 1 C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 REJLGAUYTKNVJM-SGXCCWNXSA-N 1 Positive MSNLIB-POSITIVE 1034.55 UPDATE-SINGLE-ANNOTATED-GOLD Gold C50H83NO21 REJLGAUYTKNVJM-SGXCCWNXSA-N REJLGAUYTKNVJM Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012281746 CCMSLIB00016211594 9849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781405 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9849 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005463909 26187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.781393 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26187 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005463909 26324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.781393 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26324 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00013641464 3056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.781355 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3056 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 84605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.781355 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84605 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 84576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.781355 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84576 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641464 3107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.781355 0.0 6.0 0.0 443.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3107 1 3-hydroxyoctadecanoyl tryptamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.363 442.356 1 CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32)""" """InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h15-16,18-19,23,25,30-31H,2-14,17,20-22H2,1H3,(H,29,32) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 443.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O2 PLDKOEPGKWMBRM-UHFFFAOYSA-N PLDKOEPGKWMBRM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641464 CCMSLIB00013641408 30673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.781325 6.53939 9.0 0.0029907227 457.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30673 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00013641408 8947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781325 6.53939 9.0 0.0029907227 457.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8947 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00013576291 41766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.781283 0.0 9.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41766 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013576369 37317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.781272 0.0 6.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37317 1 Sinapic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 225.076 224.068 1 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 225.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576369 CCMSLIB00005464716 63415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.781267 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63415 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00012176430 32163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.781257 0.0 6.0 0.0 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32163 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00005465439 60026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.781218 0.0 13.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60026 1 """methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 371.294 388.298 1 [H][C@@]12CC[C@]3([H])C=CCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@]2(CC[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H40O3 HDXFKPPIKDSQGU-HFCBJCDPSA-N HDXFKPPIKDSQGU Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465439 CCMSLIB00006582287 438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781213 2.04553 13.0 0.0010070801 492.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_438 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00004716316 33155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.781187 2.09421 14.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33155 1 Glycocholic Acid ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF025253 [M+H]+ 466.316 0.0 1 C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004716316 CCMSLIB00016341812 47259 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.781162 5.58608 9.0 0.0029907227 535.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47259 1 Tryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 535.388 534.382 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1508 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O3/c1-21(8-11-31(38)39)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-30(32)37)35-17-14-22-20-36-29-7-5-4-6-25(22)29/h4-7,20-21,23-24,26-28,30,32,35-37H,8-19H2,1-3H3,(H,38,39)/t21-,23+,24?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 535.388 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O3 RTMDAGNQLZXLOG-WTNCGTJQSA-N RTMDAGNQLZXLOG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341812 CCMSLIB00011432465 39201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.78112 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39201 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 39174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.78112 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39174 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 64166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.78112 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64166 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 20814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.78112 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20814 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 39060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.78112 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39060 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 39213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.78112 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39213 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 64165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.78112 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64165 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 39062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.78112 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39062 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 20813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.78112 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20813 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 39089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.78112 1.87294 18.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_39089 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00006582190 58641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.781116 0.0 12.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58641 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00006583866 417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781098 4.12454 12.0 0.0020141602 488.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_417 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583866 CCMSLIB00016340749 67496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781093 5.16044 8.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67496 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 67356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781093 5.16044 8.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67356 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 67431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781093 5.16044 8.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67431 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 4604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781093 5.16044 8.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4604 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 4410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781093 5.16044 8.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4410 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 4750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781093 5.16044 8.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4750 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 4653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781093 5.16044 8.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4653 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 4533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.781093 5.16044 8.0 0.0019836426 384.396 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4533 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00006582745 25991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.781085 1.80733 13.0 0.0009765625 540.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25991 1 Met-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-QYMMXQMOSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582745 CCMSLIB00005465831 40338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.78106 0.0 13.0 0.0 423.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40338 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 423.31 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 423.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465831 CCMSLIB00016211594 29980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.781002 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29980 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 58374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.781002 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58374 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005465831 71922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.780986 0.0 14.0 0.0 423.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71922 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 423.31 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 423.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465831 CCMSLIB00010103070 79634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780962 0.0 11.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79634 1 Glycocholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 448.306 0.0 1 C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 Positive BERKELEY-LAB 448.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103070 CCMSLIB00010103070 6569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.780962 0.0 11.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6569 1 Glycocholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 448.306 0.0 1 C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 Positive BERKELEY-LAB 448.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103070 CCMSLIB00006582249 31780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.780905 0.0 7.0 0.0 587.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31780 1 Arg-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 587.378 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 587.378 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582249 CCMSLIB00006582249 14536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780905 0.0 7.0 0.0 587.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14536 1 Arg-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 587.378 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 587.378 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582249 CCMSLIB00006582249 63856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780905 0.0 7.0 0.0 587.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63856 1 Arg-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 587.378 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 587.378 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582249 CCMSLIB00006582249 31784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.780905 0.0 7.0 0.0 587.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31784 1 Arg-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 587.378 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 587.378 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582249 CCMSLIB00006582249 14532 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780905 0.0 7.0 0.0 587.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14532 1 Arg-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 587.378 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 587.378 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582249 CCMSLIB00006582249 63852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780905 0.0 7.0 0.0 587.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63852 1 Arg-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 587.378 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 587.378 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582249 CCMSLIB00003139643 14519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.780836 3.47225 9.0 0.0009765625 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14519 1 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 ESI qTof Isolated Data from P. Dorrestein R. Knight Data deposited by aaksenov M+H 281.248 280.24 1 2420566 CCCCC/C=C\C=C\CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+ 3 Positive GNPS-NIST14-MATCHES 281.248 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 GKJZMAHZJGSBKD-NMMTYZSQSA-N GKJZMAHZJGSBKD Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139643 CCMSLIB00005762905 55787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780747 0.0 6.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55787 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 3 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00011432765 3353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780741 1.70314 9.0 0.0009765625 573.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3353 1 Tyr-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27+,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432765 CCMSLIB00011434806 18689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.780732 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18689 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 18681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.780732 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18681 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 80185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780732 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80185 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 79982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780732 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79982 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 18506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.780732 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18506 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 19056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.780732 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19056 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 80188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780732 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80188 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 80088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780732 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80088 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 18316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.780732 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18316 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 80391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780732 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80391 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 80012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780732 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80012 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 18379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.780732 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18379 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00006582116 27458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.78069 39.5819 14.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27458 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00006584130 87601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780643 1.98117 13.0 0.0010070801 508.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87601 1 Asp-CDCA ESI qToF Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-OJDXPLIOSA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584130 CCMSLIB00006584130 87599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780643 1.98117 13.0 0.0010070801 508.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87599 1 Asp-CDCA ESI qToF Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-OJDXPLIOSA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584130 CCMSLIB00005762905 43327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780637 0.0 6.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_43327 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 3 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00006582714 5026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.780637 34.52614 10.0 0.016998291 492.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5026 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582714 CCMSLIB00006582714 5013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.780637 34.52614 10.0 0.016998291 492.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5013 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582714 CCMSLIB00006582001 35253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780636 1.86497 12.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35253 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582001 CCMSLIB00011434806 12693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780629 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12693 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 12727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780629 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12727 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 12884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780629 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12884 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 12886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780629 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12886 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 13054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780629 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13054 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 61181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780629 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61181 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 60966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780629 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60966 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 61083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780629 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61083 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 61082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780629 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61082 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 12784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780629 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12784 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 61009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780629 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61009 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 60949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780629 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60949 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00003135413 63325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.780626 3.23514 11.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63325 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00003135413 61424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780626 3.23514 11.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61424 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00016347745 21572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780584 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21572 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00011432512 69686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.780567 4.10758 6.0 0.0020141602 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69686 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 490.352 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432512 CCMSLIB00011432512 69687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.780567 4.10758 6.0 0.0020141602 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69687 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 490.352 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432512 CCMSLIB00011432512 69685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.780567 4.10758 6.0 0.0020141602 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69685 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 490.352 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432512 CCMSLIB00011436162 1269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.780518 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1269 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 1304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.780518 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1304 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 1069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.780518 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1069 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011432464 78672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.780444 1.82044 22.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78672 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00000005526 66498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.780433 1.30283 10.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66498 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 66473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.780433 1.30283 10.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66473 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 66408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.780433 1.30283 10.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66408 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00016211713 65988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780404 56.94496 6.0 0.018005371 316.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65988 1 1-adamantanecarboxylic-acid_D-isoleucine [CCS=183.58090209960938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.189 293.199 1 CC[C@@H](C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O InChI=1S/C17H27NO3/c1-3-10(2)14(15(19)20)18-16(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,21)(H,19,20)/t10-,11?,12?,13?,14-,17?/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 316.189 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 BXICSCMKJQFXMC-ZJWDHLRQSA-N BXICSCMKJQFXMC mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211713 CCMSLIB00016211713 82755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780404 56.94496 6.0 0.018005371 316.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82755 1 1-adamantanecarboxylic-acid_D-isoleucine [CCS=183.58090209960938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.189 293.199 1 CC[C@@H](C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O InChI=1S/C17H27NO3/c1-3-10(2)14(15(19)20)18-16(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,21)(H,19,20)/t10-,11?,12?,13?,14-,17?/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 316.189 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 BXICSCMKJQFXMC-ZJWDHLRQSA-N BXICSCMKJQFXMC mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211713 CCMSLIB00016211713 5274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.780404 56.94496 6.0 0.018005371 316.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5274 1 1-adamantanecarboxylic-acid_D-isoleucine [CCS=183.58090209960938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.189 293.199 1 CC[C@@H](C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O InChI=1S/C17H27NO3/c1-3-10(2)14(15(19)20)18-16(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,21)(H,19,20)/t10-,11?,12?,13?,14-,17?/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 316.189 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 BXICSCMKJQFXMC-ZJWDHLRQSA-N BXICSCMKJQFXMC mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211713 CCMSLIB00003136744 65934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780364 0.0 13.0 0.0 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65934 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136744 CCMSLIB00011434814 83256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780282 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83256 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 83437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780282 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83437 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 15275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.780282 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15275 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 14989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.780282 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14989 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 83424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.780282 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83424 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 15296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.780282 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15296 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00006437754 30102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.780196 0.0 12.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30102 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00010107858 74239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.780046 0.0 6.0 0.0 488.298 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_74239 1 N-Choloylglycine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 488.298 0.0 1 CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)""" 3 Positive BERKELEY-LAB 488.298 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-UHFFFAOYSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107858 CCMSLIB00016211594 2784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.78004 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2784 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00003135413 3549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.780005 3.23514 11.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3549 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00006582722 22112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.779995 1.87175 8.0 0.0010375977 554.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22112 1 Tyr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582722 CCMSLIB00013576230 37849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.779994 1.63871 7.0 0.0010375977 633.179 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37849 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576230 CCMSLIB00006582286 79359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.779971 31.39404 14.0 0.016021729 510.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79359 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00006582286 79349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.779971 31.39404 14.0 0.016021729 510.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79349 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00012296400 84139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.779947 58.24983 6.0 0.018005371 309.124 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84139 1 INH1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 309.106 308.098 1 Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1 InChI=1S/C18H16N2OS/c1-12-8-9-15(13(2)10-12)16-11-22-18(19-16)20-17(21)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20,21) JPMOKRWIYQGMJL-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 309.106 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H16N2OS JPMOKRWIYQGMJL-UHFFFAOYSA-N JPMOKRWIYQGMJL Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012296400 CCMSLIB00016211594 22171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.779869 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22171 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006116907 37719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.779822 3.07823 11.0 0.0009765625 317.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37719 1 Pregnenolone - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 317.248 0.0 1 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 317.248 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H32O2 ORNBQBCIOKFOEO-QGVNFLHTSA-N ORNBQBCIOKFOEO Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116907 CCMSLIB00012421495 31044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.779667 0.0 6.0 0.0 306.012 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31044 1 1428371-99-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 306.012 323.016 1 O=C(NCCC(O)c1cocc1)c1cc(Br)ccc1 InChI=1S/C14H14BrNO3/c15-12-3-1-2-10(8-12)14(18)16-6-4-13(17)11-5-7-19-9-11/h1-3,5,7-9,13,17H,4,6H2,(H,16,18) ZIHNLTWEOPCJHG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 306.012 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H14BrNO3 ZIHNLTWEOPCJHG-UHFFFAOYSA-N ZIHNLTWEOPCJHG mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012421495 CCMSLIB00012421495 31059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.779667 0.0 6.0 0.0 306.012 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31059 1 1428371-99-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 306.012 323.016 1 O=C(NCCC(O)c1cocc1)c1cc(Br)ccc1 InChI=1S/C14H14BrNO3/c15-12-3-1-2-10(8-12)14(18)16-6-4-13(17)11-5-7-19-9-11/h1-3,5,7-9,13,17H,4,6H2,(H,16,18) ZIHNLTWEOPCJHG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 306.012 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H14BrNO3 ZIHNLTWEOPCJHG-UHFFFAOYSA-N ZIHNLTWEOPCJHG mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012421495 CCMSLIB00012421495 31064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.779667 0.0 6.0 0.0 306.012 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31064 1 1428371-99-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 306.012 323.016 1 O=C(NCCC(O)c1cocc1)c1cc(Br)ccc1 InChI=1S/C14H14BrNO3/c15-12-3-1-2-10(8-12)14(18)16-6-4-13(17)11-5-7-19-9-11/h1-3,5,7-9,13,17H,4,6H2,(H,16,18) ZIHNLTWEOPCJHG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 306.012 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H14BrNO3 ZIHNLTWEOPCJHG-UHFFFAOYSA-N ZIHNLTWEOPCJHG mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012421495 CCMSLIB00006582681 33178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.779635 1.74593 6.0 0.0009765625 559.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33178 1 Gln-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 559.335 536.346 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 559.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-MWHBGDEASA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582681 CCMSLIB00011432476 9168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.779631 3.92481 15.0 0.0019836426 505.413 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9168 1 Agmatine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 505.411 504.404 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O3/c1-18(6-9-25(36)32-14-4-5-15-33-27(30)31)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(34)16-19(28)17-24(26)35/h18-24,26,34-35H,4-17H2,1-3H3,(H,32,36)(H4,30,31,33)/t18-,19+,20-,21-,22+,23+,24-,26+,28+,29-/m1/s1 1 Positive BILELIB19 505.411 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O3 FPTHYTPDVJLPTB-QEKNZLCGSA-N FPTHYTPDVJLPTB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432476 CCMSLIB00006582287 19880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.779486 32.48061 15.0 0.015991211 492.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19880 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00006582287 19910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.779486 32.48061 15.0 0.015991211 492.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19910 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00016211594 31452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.779486 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31452 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 55242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.779486 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55242 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00003135955 71443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.779448 0.0 11.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71443 1 Spectral Match to (-)-N-Acetylneuraminic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 310.113 0.0 1 131486 3 Positive GNPS-NIST14-MATCHES 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135955 CCMSLIB00003135955 71448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.779448 0.0 11.0 0.0 310.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71448 1 Spectral Match to (-)-N-Acetylneuraminic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 310.113 0.0 1 131486 3 Positive GNPS-NIST14-MATCHES 310.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135955 CCMSLIB00005435532 46458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.779374 0.0 9.0 0.0 434.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46458 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00013576260 40757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.779262 0.0 8.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40757 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 40877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.779262 0.0 8.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40877 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 40904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.779262 0.0 8.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40904 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 40911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.779262 0.0 8.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40911 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 40939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.779262 0.0 8.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40939 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 41022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.779262 0.0 8.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41022 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 40967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.779262 0.0 8.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40967 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 40843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.779262 0.0 8.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40843 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 40988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.779262 0.0 8.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40988 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00006582705 79819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.77924 3.87084 9.0 0.0020141602 520.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79819 1 Phe-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 520.342 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 520.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-CIBYOIBHSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582705 CCMSLIB00003140100 158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.779142 0.0 6.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_158 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00016347745 3140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.779131 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3140 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00006582007 6565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.77913 2.04167 13.0 0.0009765625 478.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6565 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582007 CCMSLIB00006582007 79629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.77913 2.04167 13.0 0.0009765625 478.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79629 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582007 CCMSLIB00006114412 13586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.779116 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13586 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016341683 78727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.779016 1.73332 7.0 0.0009765625 563.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78727 1 Ac-Lys-OH_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 563.405 562.398 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1350 CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C32H54N2O6/c1-19(8-11-28(37)38)23-9-10-24-29-25(13-15-32(23,24)4)31(3)14-12-22(17-21(31)18-27(29)36)33-16-6-5-7-26(30(39)40)34-20(2)35/h19,21-27,29,33,36H,5-18H2,1-4H3,(H,34,35)(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26+,27-,29+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 563.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H54N2O6 HQPDTQLDJOZSME-KMLBROJNSA-N HQPDTQLDJOZSME Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341683 CCMSLIB00016341683 78734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.779016 1.73332 7.0 0.0009765625 563.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78734 1 Ac-Lys-OH_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 563.405 562.398 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1350 CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C32H54N2O6/c1-19(8-11-28(37)38)23-9-10-24-29-25(13-15-32(23,24)4)31(3)14-12-22(17-21(31)18-27(29)36)33-16-6-5-7-26(30(39)40)34-20(2)35/h19,21-27,29,33,36H,5-18H2,1-4H3,(H,34,35)(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26+,27-,29+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 563.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H54N2O6 HQPDTQLDJOZSME-KMLBROJNSA-N HQPDTQLDJOZSME Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341683 CCMSLIB00003136870 7224 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.779013 3.55528 10.0 0.0010070801 283.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7224 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006582263 35227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.779004 0.0 15.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35227 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00006582263 35232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.779004 0.0 15.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35232 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582263 CCMSLIB00013005035 8605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.778994 2.10338 9.0 0.0009765625 464.282 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8605 1 Tauroursodeoxycholic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 464.283 499.297 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 BHTRKEVKTKCXOH-LBSADWJPSA-N 1 Positive MSNLIB-POSITIVE 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013005035 CCMSLIB00005464785 14402 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.778982 2.4727 12.0 0.0010070801 407.28 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14402 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 407.279 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464785 CCMSLIB00012870525 31783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778977 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31783 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 19668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.778977 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19668 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 31780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778977 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31780 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 19685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.778977 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19685 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 31791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778977 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31791 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 19656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.778977 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_19656 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00005464408 72120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.778957 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72120 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00016211594 74277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.778933 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74277 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013641057 45890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.778916 2.24846 11.0 0.0009765625 434.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45890 1 3-hydroxy-cis-13-octadecenoyl dopamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 434.325 433.319 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)c(O)c1 """InChI=1S/C26H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(28)21-26(31)27-19-18-22-16-17-24(29)25(30)20-22/h5-6,16-17,20,23,28-30H,2-4,7-15,18-19,21H2,1H3,(H,27,31)/b6-5-""" """InChI=1S/C26H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(28)21-26(31)27-19-18-22-16-17-24(29)25(30)20-22/h5-6,16-17,20,23,28-30H,2-4,7-15,18-19,21H2,1H3,(H,27,31)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 434.325 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 KIEUASCXOJPSGM-WAYWQWQTSA-N KIEUASCXOJPSGM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641057 CCMSLIB00013641057 45887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.778916 2.24846 11.0 0.0009765625 434.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45887 1 3-hydroxy-cis-13-octadecenoyl dopamine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 434.325 433.319 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1ccc(O)c(O)c1 """InChI=1S/C26H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(28)21-26(31)27-19-18-22-16-17-24(29)25(30)20-22/h5-6,16-17,20,23,28-30H,2-4,7-15,18-19,21H2,1H3,(H,27,31)/b6-5-""" """InChI=1S/C26H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(28)21-26(31)27-19-18-22-16-17-24(29)25(30)20-22/h5-6,16-17,20,23,28-30H,2-4,7-15,18-19,21H2,1H3,(H,27,31)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 434.325 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 KIEUASCXOJPSGM-WAYWQWQTSA-N KIEUASCXOJPSGM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641057 CCMSLIB00013640956 16209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.778898 0.0 7.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16209 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 16210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.778898 0.0 7.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16210 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00016341804 82748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778843 2.02886 13.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82748 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 82721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778843 2.02886 13.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82721 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 82712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778843 2.02886 13.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82712 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00010122441 66884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778813 0.0 10.0 0.0 845.614 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66884 1 Methyl cholate CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 845.614 0.0 1 COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20-,21+,23?,24?,25?/m1/s1""" 3 Positive BERKELEY-LAB 845.614 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O5 DLYVTEULDNMQAR-UHFFFAOYSA-N DLYVTEULDNMQAR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122441 CCMSLIB00010122441 66874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778813 0.0 10.0 0.0 845.614 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66874 1 Methyl cholate CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 845.614 0.0 1 COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20-,21+,23?,24?,25?/m1/s1""" 3 Positive BERKELEY-LAB 845.614 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O5 DLYVTEULDNMQAR-UHFFFAOYSA-N DLYVTEULDNMQAR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122441 CCMSLIB00010122441 66864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778813 0.0 10.0 0.0 845.614 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66864 1 Methyl cholate CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 845.614 0.0 1 COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20-,21+,23?,24?,25?/m1/s1""" 3 Positive BERKELEY-LAB 845.614 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O5 DLYVTEULDNMQAR-UHFFFAOYSA-N DLYVTEULDNMQAR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122441 CCMSLIB00010122441 66859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778813 0.0 10.0 0.0 845.614 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66859 1 Methyl cholate CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 845.614 0.0 1 COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20-,21+,23?,24?,25?/m1/s1""" 3 Positive BERKELEY-LAB 845.614 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O5 DLYVTEULDNMQAR-UHFFFAOYSA-N DLYVTEULDNMQAR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122441 CCMSLIB00010122441 66879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778813 0.0 10.0 0.0 845.614 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66879 1 Methyl cholate CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 845.614 0.0 1 COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20-,21+,23?,24?,25?/m1/s1""" 3 Positive BERKELEY-LAB 845.614 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O5 DLYVTEULDNMQAR-UHFFFAOYSA-N DLYVTEULDNMQAR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122441 CCMSLIB00010122441 66869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778813 0.0 10.0 0.0 845.614 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66869 1 Methyl cholate CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI 2M+H 845.614 0.0 1 COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20-,21+,23?,24?,25?/m1/s1""" 3 Positive BERKELEY-LAB 845.614 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O5 DLYVTEULDNMQAR-UHFFFAOYSA-N DLYVTEULDNMQAR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122441 CCMSLIB00016341804 68197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.778784 0.0 14.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68197 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 68172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.778784 0.0 14.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68172 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 68168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.778784 0.0 14.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68168 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00003136615 10937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778753 0.0 13.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_10937 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-3H2O 355.263 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00016212183 67450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.778689 0.0 9.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67450 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 67396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.778689 0.0 9.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67396 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 67314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.778689 0.0 9.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67314 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 67368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.778689 0.0 9.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67368 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 67501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.778689 0.0 9.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67501 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 67530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.778689 0.0 9.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67530 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 67320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.778689 0.0 9.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67320 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00016212183 67349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.778689 0.0 9.0 0.0 282.12 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67349 1 4-pyridazinecarboxylic-acid_L-citrulline [CCS=165.15724182128906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 282.12 281.112 1 NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 282.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O4 HHTPRKQGJWOQIA-QMMMGPOBSA-N HHTPRKQGJWOQIA Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212183 CCMSLIB00010113456 64607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778642 3.71334 8.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64607 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00013576226 49654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.778565 3.32275 6.0 0.0010070801 303.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49654 1 Hesperetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.086 302.079 1 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N AIONOLUJZLIMTK Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576226 CCMSLIB00013576226 49652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.778565 3.32275 6.0 0.0010070801 303.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49652 1 Hesperetin (known structural isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.086 302.079 1 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N AIONOLUJZLIMTK Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576226 CCMSLIB00010114531 32599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778507 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32599 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006581974 38010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778491 2.09663 11.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38010 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00005465889 43063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.778412 0.0 13.0 0.0 504.314 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43063 1 Methionine conjugated cholic acid ESI qToF Synthetic Dorrestein Emily Gentry M-2H2O+H 504.314 539.328 1 C[C@H](CCC(N[C@@H](CCSC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C """InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1""" 1 Positive BILELIB19 504.314 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465889 CCMSLIB00016211594 179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.77837 3.72374 7.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_179 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 60482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.778349 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60482 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00003139832 83508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.778341 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83508 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00003139832 83334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.778341 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83334 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00006114412 46895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.778336 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46895 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006584560 19292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778293 3.87829 15.0 0.0020141602 519.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19292 1 Gln-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 519.342 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 519.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-IHBHWSSVSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584560 CCMSLIB00016341804 11857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.778271 4.05771 13.0 0.0020141602 496.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11857 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 11841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.778271 4.05771 13.0 0.0020141602 496.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11841 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00006582087 2927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.778259 0.0 20.0 0.0 550.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2927 1 Citrulline-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 550.385 549.378 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51N3O6/c1-17(6-11-26(36)33-24(27(37)38)5-4-14-32-28(31)39)21-9-10-22-20-8-7-18-15-19(34)12-13-29(18,2)23(20)16-25(35)30(21,22)3/h17-25,34-35H,4-16H2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,29+,30-/m1/s1 2 Positive BILELIB19 550.385 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O6 AWEROTVTOHXZSU-HZPFSXGQSA-N AWEROTVTOHXZSU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582087 CCMSLIB00016211594 79491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778255 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79491 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 37182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.778255 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37182 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00004704781 69973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.778226 2.47248 15.0 0.0010070801 407.315 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69973 1 Methyl Deoxycholate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF013718 [M+H]+ 407.316 0.0 1 COC(=O)CCC(C)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15?,16-,17-,18?,19?,20?,21?,22+,24+,25-/m1/s1 3 positive MONA 407.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O4 ZHUOOEGSSFNTNP-HWAYZWBCSA-N ZHUOOEGSSFNTNP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004704781 CCMSLIB00005788126 86956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778197 0.0 12.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86956 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00011432464 3199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778196 3.64089 20.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3199 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 34523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778196 3.64089 20.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34523 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 34459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778196 3.64089 20.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34459 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 34332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778196 3.64089 20.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34332 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 34365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778196 3.64089 20.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34365 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 3200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778196 3.64089 20.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3200 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00012176430 51646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.778191 5.32974 6.0 0.0009918213 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51646 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00013015818 79839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.778168 0.0 9.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79839 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00013015818 17314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.778168 0.0 9.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17314 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00013015818 33272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778165 0.0 8.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33272 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00010011395 48577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.778164 0.0 11.0 0.0 371.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48577 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00010011395 82648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.778164 0.0 11.0 0.0 371.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82648 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00005738339 77790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778134 6.88588 16.0 0.0029907227 434.324 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77790 1 Massbank:RP007302 Glycolithocholic acid|AC1N3NBH|2-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid ESI qTof Isolated Massbank Massbank M+H 434.327 0.0 1 474-74-8 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31) 3 Positive MASSBANK 434.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO4 XBSQTYHEGZTYJE-UHFFFAOYSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738339 CCMSLIB00003139108 18686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778132 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_18686 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 19394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778132 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19394 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 19458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778132 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19458 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 18730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778132 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_18730 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 18516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778132 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_18516 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 19164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778132 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19164 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 18612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778132 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_18612 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 19298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778132 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19298 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 18757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778132 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_18757 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 19364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778132 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19364 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 19488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778132 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19488 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 18513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778132 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_18513 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 19365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.778132 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_19365 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00013576591 25174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.778128 1.55448 8.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25174 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00013015818 5093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.778097 0.0 8.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5093 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00016341890 26082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.778067 3.81205 9.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26082 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00010102960 78114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.77796 0.0 9.0 0.0 227.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78114 1 biotin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 227.085 0.0 1 O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 """InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1""" 3 Positive BERKELEY-LAB 227.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N YBJHBAHKTGYVGT Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102960 CCMSLIB00016211594 67651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777942 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67651 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 5811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.777942 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5811 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00010010612 75341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.777812 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75341 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00010010612 75734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.777812 0.0 8.0 0.0 289.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75734 1 Trp-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 289.155 288.147 1 CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 289.155 UPDATE-SINGLE-ANNOTATED-SILVER Silver C16H20N2O3 JROXMYGUCMIQQD-UHFFFAOYSA-N JROXMYGUCMIQQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010612 CCMSLIB00011432511 84342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.77781 3.90202 10.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84342 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 508.363 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432511 CCMSLIB00006585011 29280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777791 1.9834 13.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29280 1 Val-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006585011 CCMSLIB00006585011 29290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777791 1.9834 13.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29290 1 Val-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006585011 CCMSLIB00006585011 29283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777791 1.9834 13.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29283 1 Val-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006585011 CCMSLIB00006585011 29320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777791 1.9834 13.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29320 1 Val-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006585011 CCMSLIB00006585011 29297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777791 1.9834 13.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29297 1 Val-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006585011 CCMSLIB00006585011 29296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777791 1.9834 13.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29296 1 Val-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006585011 CCMSLIB00006585011 29282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777791 1.9834 13.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29282 1 Val-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006585011 CCMSLIB00006585011 29291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777791 1.9834 13.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29291 1 Val-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006585011 CCMSLIB00006585011 29281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777791 1.9834 13.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29281 1 Val-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006585011 CCMSLIB00016211594 69972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.777787 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69972 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013576291 43426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.777778 0.0 7.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43426 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582194 21942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.777766 1.70912 7.0 0.0009765625 571.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21942 1 Arg-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 571.383 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 571.383 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-QCFKXZTJSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582194 CCMSLIB00010111331 82483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.777748 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82483 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00012870525 86652 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777727 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86652 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 6139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.777727 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6139 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 6047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.777727 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6047 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 86566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777727 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86566 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 6084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.777727 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6084 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 86504 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777727 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86504 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00011429895 79653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777709 0.0 16.0 0.0 498.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79653 1 (((3a)-3-hydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+H 498.288 497.281 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]([C@]12C)CC[C@@]1([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O)=O)=O InChI=1S/C26H43NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1 1 Positive BILELIB19 498.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S JEOWFUUZGBIMSQ-BPNNUEQISA-N JEOWFUUZGBIMSQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429895 CCMSLIB00011429895 39369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.777709 0.0 16.0 0.0 498.288 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39369 1 (((3a)-3-hydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+H 498.288 497.281 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]([C@]12C)CC[C@@]1([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O)=O)=O InChI=1S/C26H43NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1 1 Positive BILELIB19 498.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S JEOWFUUZGBIMSQ-BPNNUEQISA-N JEOWFUUZGBIMSQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429895 CCMSLIB00006582116 11149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777696 37.48526 14.0 0.018005371 480.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11149 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00013641476 69277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.777654 3.524 6.0 0.0009765625 277.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69277 1 3-hydroxypropionyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 277.118 276.111 1 O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1""" """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 277.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O4 JAEUFNQTYUYTDC-LBPRGKRZSA-N JAEUFNQTYUYTDC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641476 CCMSLIB00005464650 62314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.777642 2.40949 14.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62314 1 """(5R)-5-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)hexanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@]12C[C@@H](O)[C@]3([C@@H]([C@]4(C)[C@@H](O)C[C@@H]3[C@@]1(C)CC[C@@H](O)C2)CC[C@@H]4[C@@H](CCCC(O)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-4-6-22(29)30)17-7-8-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 XOUBHVKCXRSUEN-SRNOMOOLSA-N XOUBHVKCXRSUEN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464650 CCMSLIB00005464535 3175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.777633 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3175 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582736 39828 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777508 1.92741 9.0 0.0010375977 538.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39828 1 Glu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 538.337 537.33 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO8/c1-15(4-8-22(32)30-21(27(37)38)7-9-23(33)34)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(31)14-20(29)25(35)26(24)36/h15-21,24-26,31,35-36H,4-14H2,1-3H3,(H,30,32)(H,33,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 538.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO8 HZCVCRUDTDUCFV-UUPIKFERSA-N HZCVCRUDTDUCFV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582736 CCMSLIB00016211594 36338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.777359 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36338 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 54116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.777359 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54116 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006583882 56180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777277 2.05886 11.0 0.0009765625 474.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56180 1 Thr-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 474.321 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 474.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583882 CCMSLIB00006583882 56040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777277 2.05886 11.0 0.0009765625 474.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56040 1 Thr-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 474.321 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 474.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583882 CCMSLIB00006583882 56043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777277 2.05886 11.0 0.0009765625 474.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56043 1 Thr-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 474.321 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 474.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583882 CCMSLIB00011432671 83852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777271 1.86497 11.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83852 1 Tyr-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(4-13-30(38)34-28(31(39)40)16-20-5-8-22(35)9-6-20)25-11-12-26-24-10-7-21-17-23(36)14-15-32(21,2)27(24)18-29(37)33(25,26)3/h5-6,8-9,19,21,23-29,35-37H,4,7,10-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21-,23-,24+,25-,26+,27+,28+,29+,32+,33-/m1/s1 1 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 NABZNAJLBCRTJM-LAYWWTAYSA-N NABZNAJLBCRTJM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432671 CCMSLIB00011429896 7120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.777208 1.87703 7.0 0.0009765625 520.271 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7120 1 (((3a)-3-hydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+Na 520.27 497.281 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]([C@]12C)CC[C@@]1([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O)=O)=O InChI=1S/C26H43NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1 1 Positive BILELIB19 520.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S JEOWFUUZGBIMSQ-BPNNUEQISA-N JEOWFUUZGBIMSQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429896 CCMSLIB00016341076 38243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.777181 2.45384 7.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38243 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 38263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.777181 2.45384 7.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38263 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 27676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777181 2.45384 7.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27676 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 27727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777181 2.45384 7.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27727 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 27734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777181 2.45384 7.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27734 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 27759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777181 2.45384 7.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27759 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 27670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777181 2.45384 7.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27670 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 27669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.777181 2.45384 7.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27669 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 38196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.777181 2.45384 7.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38196 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00003137703 60699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.777179 2.32953 11.0 0.0010070801 432.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60699 1 Spectral Match to Glycoursodeoxycholic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 432.311 449.314 1 64480666 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 3 Positive GNPS-NIST14-MATCHES 432.311 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137703 CCMSLIB00005464716 12586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.777135 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12586 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00006584560 67880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.776999 3.87829 14.0 0.0020141602 519.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67880 1 Gln-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 519.342 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 519.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-IHBHWSSVSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584560 CCMSLIB00006582135 66266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.776909 2.25638 11.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66266 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00005464717 12589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.776874 0.0 12.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12589 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464717 CCMSLIB00013028382 36925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.776823 0.0 11.0 0.0 485.245 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36925 1 kanamycin ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 485.245 484.238 1 NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 SBUJHOSQTJFQJX-NOAMYHISSA-N 1 Positive MSNLIB-POSITIVE 485.245 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H36N4O11 SBUJHOSQTJFQJX-NOAMYHISSA-N SBUJHOSQTJFQJX Aminosugars and aminoglycosides|Polyols Amino cyclitols|Aminoglycosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013028382 CCMSLIB00006582691 32371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.776765 0.0 8.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32371 1 Ile/Leu-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@@H](C(C)CC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-SVFKDTAFSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582691 CCMSLIB00006582691 32359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.776765 0.0 8.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32359 1 Ile/Leu-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@@H](C(C)CC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-SVFKDTAFSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582691 CCMSLIB00006582716 439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.776703 2.05886 12.0 0.0009765625 474.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_439 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 474.321 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 474.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582716 CCMSLIB00005464886 67829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.776702 2.57378 13.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67829 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-KRHHAYMPSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464886 CCMSLIB00016211594 56099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77663 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56099 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013641007 46257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.776578 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46257 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 30491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.776578 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30491 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 30476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.776578 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30476 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 46232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.776578 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46232 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00005465535 56217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.776479 2.06749 12.0 0.0009765625 472.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56217 1 """((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)valine""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 472.342 507.356 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NC(C(C)C)C(O)=O)=O)C """InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1""" 1 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 WVFDPCYTNIXGHI-YDGIAAFJSA-N WVFDPCYTNIXGHI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465535 CCMSLIB00005465535 56131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.776479 2.06749 12.0 0.0009765625 472.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56131 1 """((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)valine""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 472.342 507.356 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NC(C(C)C)C(O)=O)=O)C """InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1""" 1 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 WVFDPCYTNIXGHI-YDGIAAFJSA-N WVFDPCYTNIXGHI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465535 CCMSLIB00005465336 71924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.776477 2.40949 13.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71924 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00010011015 93 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.776473 0.0 11.0 0.0 432.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_93 1 spermidine-C20:4 ESI qTof Crude Dorrestein Emily Gentry M+H 432.395 431.388 1 O=C(NCCCCNCCCN)CCCC=CCC=CCC=CCC=CCCCCC InChI=1S/C27H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(31)30-26-20-19-24-29-25-21-23-28/h6-7,9-10,12-13,15-16,29H,2-5,8,11,14,17-26,28H2,1H3,(H,30,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 432.395 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H49N3O QQEWJCHMLRVHOK-UHFFFAOYSA-N QQEWJCHMLRVHOK Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011015 CCMSLIB00016347745 59262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.776454 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59262 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00005465223 74206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.776429 0.0 12.0 0.0 478.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74206 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00005465439 25012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.776381 0.0 13.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25012 1 """methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 371.294 388.298 1 [H][C@@]12CC[C@]3([H])C=CCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@]2(CC[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H40O3 HDXFKPPIKDSQGU-HFCBJCDPSA-N HDXFKPPIKDSQGU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465439 CCMSLIB00006582226 60693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.776325 2.09663 11.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60693 1 Ser-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582226 CCMSLIB00006582011 35256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.776314 0.0 14.0 0.0 595.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35256 1 Trp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582011 CCMSLIB00005435979 39252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.776286 2.83475 13.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39252 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-3H2O+H 355.263 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435979 CCMSLIB00005435979 39335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.776286 2.83475 13.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39335 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-3H2O+H 355.263 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435979 CCMSLIB00005435979 39363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.776286 2.83475 13.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39363 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-3H2O+H 355.263 408.288 1 81-25-4 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3 Positive GNPS-LIBRARY 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435979 CCMSLIB00006582631 56773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.776203 1.74593 7.0 0.0009765625 559.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56773 1 Gln-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 559.335 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 559.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-IHBHWSSVSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582631 CCMSLIB00006582631 56071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.776203 1.74593 7.0 0.0009765625 559.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56071 1 Gln-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 559.335 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 559.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-IHBHWSSVSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582631 CCMSLIB00003135413 26366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.776197 3.23514 12.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26366 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00005464408 50708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.776182 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50708 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00016341908 55109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.776038 1.85824 9.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55109 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 55160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.776038 1.85824 9.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55160 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 55091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.776038 1.85824 9.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55091 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016211594 65493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.775973 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_65493 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582476 3356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775763 1.7775 15.0 0.0009765625 549.402 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3356 1 Arg-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-QCFKXZTJSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582476 CCMSLIB00006582177 35698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775748 2.11422 9.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35698 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006582177 35711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775748 2.11422 9.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35711 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006582177 35716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775748 2.11422 9.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35716 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00016341804 77316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775696 2.02886 13.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77316 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 77338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775696 2.02886 13.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77338 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 77306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775696 2.02886 13.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77306 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00011432539 31768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.775669 0.0 20.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31768 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 31789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.775669 0.0 20.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31789 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 31760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.775669 0.0 20.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31760 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 63862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775669 0.0 20.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63862 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 14542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775669 0.0 20.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14542 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 63837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775669 0.0 20.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63837 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 14517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775669 0.0 20.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14517 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 63829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775669 0.0 20.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63829 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 14509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775669 0.0 20.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14509 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00016211682 55981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.775634 0.0 6.0 0.0 360.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55981 1 6-hydroxy-hexanoic-acid_6-hydroxy-hexanoic-acid_D-isoleucine [CCS=188.56103515625] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 360.239 359.231 1 CC[C@@H](C)[C@H](C(=O)O)N(C(=O)CCCCCO)C(=O)CCCCCO InChI=1S/C18H33NO6/c1-3-14(2)17(18(24)25)19(15(22)10-6-4-8-12-20)16(23)11-7-5-9-13-21/h14,17,20-21H,3-13H2,1-2H3,(H,24,25)/t14-,17-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 360.239 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H33NO6 NHCQVGSKWGOANC-RHSMWYFYSA-N NHCQVGSKWGOANC mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211682 CCMSLIB00016211594 54486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77556 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54486 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 82605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.77556 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82605 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013641007 67905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.775503 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67905 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 41330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.775503 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41330 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 67915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.775503 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67915 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 41316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.775503 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41316 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00005464535 22468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.775479 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22468 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582116 6806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.775438 39.5819 13.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6806 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00006584693 35768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775366 2.1123 11.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35768 1 Ser-HDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584693 CCMSLIB00005464408 15728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.77532 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15728 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00011432768 33164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775257 4.00976 6.0 0.0020141602 502.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33164 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 502.314 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 502.314 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432768 CCMSLIB00016341888 18100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.77524 3.65292 7.0 0.0020141602 551.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18100 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00016339594 86977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.775123 0.0 6.0 0.0 252.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86977 1 Candidate Histidine-C6:1 (delta mass:96.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 252.134 252.134 0 CCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H17N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h4-5,7-8,10H,2-3,6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 252.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H17N3O3 KOWHHKORKMUTQX-UHFFFAOYSA-N KOWHHKORKMUTQX Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339594 CCMSLIB00016339594 86979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.775123 0.0 6.0 0.0 252.134 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86979 1 Candidate Histidine-C6:1 (delta mass:96.0572) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 252.134 252.134 0 CCCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C12H17N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h4-5,7-8,10H,2-3,6H2,1H3,(H,13,14)(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 252.134 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H17N3O3 KOWHHKORKMUTQX-UHFFFAOYSA-N KOWHHKORKMUTQX Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339594 CCMSLIB00016341780 57658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.775108 2.07061 6.0 0.0010070801 486.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57658 1 Histamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 486.369 485.362 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1260 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47N3O3/c1-18(4-7-26(34)35)22-5-6-23-27-24(9-12-29(22,23)3)28(2)11-8-20(14-19(28)15-25(27)33)31-13-10-21-16-30-17-32-21/h16-20,22-25,27,31,33H,4-15H2,1-3H3,(H,30,32)(H,34,35)/t18-,19+,20?,22-,23+,24+,25-,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 486.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O3 ZDFFIACKKXHGQA-AOEXPMLKSA-N ZDFFIACKKXHGQA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341780 CCMSLIB00011432747 37062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775063 1.86246 12.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37062 1 Met-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432747 CCMSLIB00013641007 37887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.775051 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37887 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 37874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.775051 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37874 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 46162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775051 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46162 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 46182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.775051 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46182 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00011432659 83851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.775041 1.79721 6.0 0.0009765625 543.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83851 1 Lys-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 543.377 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-12-27(35)32-25(28(36)37)6-4-5-15-31)22-10-11-23-21-9-8-19-16-20(33)13-14-29(19,2)24(21)17-26(34)30(22,23)3/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1 1 Positive BILELIB19 543.377 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 NQGPNQJTMGFHLB-DTHHIQQKSA-N NQGPNQJTMGFHLB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432659 CCMSLIB00016211594 20163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.775034 0.0 9.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20163 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582001 71319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.775033 1.86497 17.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71319 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582001 CCMSLIB00003137402 55793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.774979 0.0 8.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55793 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00003139108 50328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.774974 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50328 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.774974 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50251 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.774974 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50546 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.774974 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50530 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.774974 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50253 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.774974 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50515 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.774974 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50514 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.774974 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50498 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.774974 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50277 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.774974 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50305 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.774974 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50321 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.774974 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50519 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.774974 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50457 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00011432657 9113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774973 1.87298 12.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9113 1 Lys-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-12-27(35)32-25(28(36)37)6-4-5-15-31)22-10-11-23-21-9-8-19-16-20(33)13-14-29(19,2)24(21)17-26(34)30(22,23)3/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 NQGPNQJTMGFHLB-DTHHIQQKSA-N NQGPNQJTMGFHLB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432657 CCMSLIB00016211594 79569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774973 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79569 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432542 67871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774971 0.0 6.0 0.0 559.372 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67871 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 559.372 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 559.372 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432542 CCMSLIB00006582062 60177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.774947 30.37263 12.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60177 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582062 CCMSLIB00010113456 57027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774891 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57027 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010113456 57039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774891 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57039 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010113456 56996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774891 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56996 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010113456 57018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774891 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57018 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010103070 4415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774877 0.0 12.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4415 1 Glycocholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 448.306 0.0 1 C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 Positive BERKELEY-LAB 448.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103070 CCMSLIB00005464535 70151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.774848 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70151 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00016211594 41609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.77483 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41609 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432561 22137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774816 1.74588 9.0 0.0009765625 559.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22137 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 559.353 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 559.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432561 CCMSLIB00013015818 48827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774807 0.0 8.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48827 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00016348418 39970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.774764 0.0 6.0 0.0 256.133 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39970 1 Phenylalanine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 256.133 255.126 1 Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1042 O=C(O)C(Cc1ccccc1)NCc1ccccc1 InChI=1S/C16H17NO2/c18-16(19)15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 256.133 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H17NO2 PIVJVCRQCUYKNZ-UHFFFAOYSA-N PIVJVCRQCUYKNZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016348418 CCMSLIB00016211594 42958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.774717 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42958 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006679658 10434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774707 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10434 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 10399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774707 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10399 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006679658 10453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774707 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10453 1 N1-ACETYLSPERMINE ESI Orbitrap isolated MoNA MoNA:MoNA037216 M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O """InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)""" 3 positive MONA 245.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679658 CCMSLIB00006114412 29080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.77468 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29080 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013641007 58193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.774582 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58193 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 58201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.774582 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58201 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 1791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.774582 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1791 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 1992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.774582 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1992 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00010109660 46491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.774559 20.22603 6.0 0.009002686 445.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46491 1 """4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-7,8-dioxabic yclo[3.2.1]octan-2-ol CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 445.104 0.0 1 COc1ccc(-c2cc(C(F)(F)F)nc(SC3CC(O)C4OCC3O4)n2)cc1OC """InChI=1S/C19H19F3N2O5S/c1-26-12-4-3-9(5-13(12)27-2)10-6-16(19(20,21)22)24-18(23-10)30-15-7-11(25)17-28-8-14(15)29-17/h3-6,11,14-15,17,25H,7-8H2,1-2H3""" 3 Positive BERKELEY-LAB 445.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H19F3N2O5S KQENPVPYQNPGGH-UHFFFAOYSA-N KQENPVPYQNPGGH Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109660 CCMSLIB00010109660 46469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.774559 20.22603 6.0 0.009002686 445.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46469 1 """4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-7,8-dioxabic yclo[3.2.1]octan-2-ol CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 445.104 0.0 1 COc1ccc(-c2cc(C(F)(F)F)nc(SC3CC(O)C4OCC3O4)n2)cc1OC """InChI=1S/C19H19F3N2O5S/c1-26-12-4-3-9(5-13(12)27-2)10-6-16(19(20,21)22)24-18(23-10)30-15-7-11(25)17-28-8-14(15)29-17/h3-6,11,14-15,17,25H,7-8H2,1-2H3""" 3 Positive BERKELEY-LAB 445.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H19F3N2O5S KQENPVPYQNPGGH-UHFFFAOYSA-N KQENPVPYQNPGGH Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109660 CCMSLIB00010109660 46435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.774559 20.22603 6.0 0.009002686 445.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46435 1 """4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-7,8-dioxabic yclo[3.2.1]octan-2-ol CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 445.104 0.0 1 COc1ccc(-c2cc(C(F)(F)F)nc(SC3CC(O)C4OCC3O4)n2)cc1OC """InChI=1S/C19H19F3N2O5S/c1-26-12-4-3-9(5-13(12)27-2)10-6-16(19(20,21)22)24-18(23-10)30-15-7-11(25)17-28-8-14(15)29-17/h3-6,11,14-15,17,25H,7-8H2,1-2H3""" 3 Positive BERKELEY-LAB 445.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H19F3N2O5S KQENPVPYQNPGGH-UHFFFAOYSA-N KQENPVPYQNPGGH Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109660 CCMSLIB00010109660 46445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.774559 20.22603 6.0 0.009002686 445.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46445 1 """4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-7,8-dioxabic yclo[3.2.1]octan-2-ol CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 445.104 0.0 1 COc1ccc(-c2cc(C(F)(F)F)nc(SC3CC(O)C4OCC3O4)n2)cc1OC """InChI=1S/C19H19F3N2O5S/c1-26-12-4-3-9(5-13(12)27-2)10-6-16(19(20,21)22)24-18(23-10)30-15-7-11(25)17-28-8-14(15)29-17/h3-6,11,14-15,17,25H,7-8H2,1-2H3""" 3 Positive BERKELEY-LAB 445.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H19F3N2O5S KQENPVPYQNPGGH-UHFFFAOYSA-N KQENPVPYQNPGGH Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109660 CCMSLIB00010109660 46455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.774559 20.22603 6.0 0.009002686 445.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46455 1 """4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-7,8-dioxabic yclo[3.2.1]octan-2-ol CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 445.104 0.0 1 COc1ccc(-c2cc(C(F)(F)F)nc(SC3CC(O)C4OCC3O4)n2)cc1OC """InChI=1S/C19H19F3N2O5S/c1-26-12-4-3-9(5-13(12)27-2)10-6-16(19(20,21)22)24-18(23-10)30-15-7-11(25)17-28-8-14(15)29-17/h3-6,11,14-15,17,25H,7-8H2,1-2H3""" 3 Positive BERKELEY-LAB 445.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H19F3N2O5S KQENPVPYQNPGGH-UHFFFAOYSA-N KQENPVPYQNPGGH Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109660 CCMSLIB00005465831 27280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.774558 0.0 14.0 0.0 423.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27280 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 423.31 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 423.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465831 CCMSLIB00011434827 17986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17986 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 17979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17979 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 17883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17883 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 80897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80897 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 80694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80694 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 18191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18191 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 17635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17635 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 80300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80300 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 18461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18461 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 17767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17767 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 18232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18232 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 18246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18246 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 18413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18413 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 17726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17726 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 80748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80748 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 18883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18883 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 18613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18613 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 80023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80023 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 18268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18268 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 80766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80766 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 19076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19076 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 18522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18522 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 18399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18399 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 80840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80840 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 18600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18600 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 18563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18563 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 18823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18823 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00011434827 80901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.77453 0.0 9.0 0.0 231.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80901 1 Ornithine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 231.17 230.163 1 CCCCCC(NC(CCCN)C(O)=O)=O InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 231.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H22N2O3 VKUPZDMVNXYOGJ-UHFFFAOYSA-N VKUPZDMVNXYOGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434827 CCMSLIB00006582339 42135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774529 39.5819 13.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42135 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582339 CCMSLIB00003136870 8210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774521 0.0 8.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8210 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 8209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774521 0.0 8.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8209 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006582553 79777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774504 1.99693 12.0 0.0010070801 504.315 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79777 1 Met-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 504.314 539.328 1 C[C@H](CCC(N[C@@H](CCSC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 504.314 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-ZAQPMLJDSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582553 CCMSLIB00005464704 82819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774413 2.70312 14.0 0.0009765625 361.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82819 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00013641007 27591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774404 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27591 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 38147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.774404 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38147 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 38143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.774404 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38143 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 27596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774404 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27596 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016211594 84256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.774399 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84256 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 20602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774399 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20602 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 34899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.774375 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34899 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 40194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774375 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40194 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341888 62751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774373 0.0 9.0 0.0 551.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62751 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00012870523 87725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.774342 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87725 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 66560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774342 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66560 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 66575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774342 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66575 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 87750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.774342 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87750 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 87735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.774342 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87735 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 66602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774342 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66602 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00016211594 60753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.77429 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60753 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 36249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.774261 3.72374 7.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36249 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582109 21929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.774258 3.96974 8.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21929 1 Ornithine-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-11-26(34)31-24(27(35)36)5-4-14-30)21-9-10-22-20-8-7-18-15-19(32)12-13-28(18,2)23(20)16-25(33)29(21,22)3/h17-25,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 JIFCZFANTRUDJZ-LSFYHZGBSA-N JIFCZFANTRUDJZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582109 CCMSLIB00006582109 21988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.774258 3.96974 8.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21988 1 Ornithine-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-11-26(34)31-24(27(35)36)5-4-14-30)21-9-10-22-20-8-7-18-15-19(32)12-13-28(18,2)23(20)16-25(33)29(21,22)3/h17-25,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 JIFCZFANTRUDJZ-LSFYHZGBSA-N JIFCZFANTRUDJZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582109 CCMSLIB00011429988 1779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.774252 1.92886 9.0 0.0009765625 506.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1779 1 (((3a)-3-hydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+Na 506.291 483.302 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O)=O InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18?,19-,20+,21-,22+,23+,25+,26-/m1/s1 1 Positive BILELIB19 506.291 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S QBYUNVOYXHFVKC-VUVRTVETSA-N QBYUNVOYXHFVKC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429988 CCMSLIB00013641007 6308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.774235 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6308 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 6320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.774235 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6320 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 87121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774235 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87121 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 87015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774235 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87015 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 29233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774208 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29233 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 29242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774208 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29242 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 47029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.774208 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47029 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 47035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.774208 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47035 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013015818 55755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774182 0.0 8.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55755 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00005788126 62086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.774162 2.61622 13.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62086 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00013641007 51976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.774024 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51976 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 73770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774024 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73770 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 51963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.774024 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51963 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 73752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.774024 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73752 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00012886291 29260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.773996 4.98291 6.0 0.0010070801 202.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29260 1 2-(oxan-4-ylformamido)propanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 202.107 201.1 1 CC(NC(=O)C1CCOCC1)C(=O)O InChI=1S/C9H15NO4/c1-6(9(12)13)10-8(11)7-2-4-14-5-3-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13) DLEPCBYYGUHQCP-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 202.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H15NO4 DLEPCBYYGUHQCP-UHFFFAOYSA-N DLEPCBYYGUHQCP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012886291 CCMSLIB00010119742 10570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.773969 0.0 7.0 0.0 361.116 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_10570 1 3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 361.116 0.0 1 COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 """InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)""" 3 Positive BERKELEY-LAB 361.116 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18N2O4 IUJUDKHYWKXAIY-UHFFFAOYSA-N IUJUDKHYWKXAIY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119742 CCMSLIB00005464726 40341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.77396 2.40949 14.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40341 1 """methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 C[C@@H]([C@H]1CC[C@]2(O)[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-15(5-6-21(28)30-4)18-9-12-25(29)22-19(8-11-24(18,25)3)23(2)10-7-17(26)13-16(23)14-20(22)27/h15-20,22,26-27,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,22+,23+,24-,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 BBQNKFCDPDYHLC-SEYSDJQSSA-N BBQNKFCDPDYHLC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464726 CCMSLIB00006582581 26041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.773942 1.79081 7.0 0.0009765625 545.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26041 1 Asn-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 545.32 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-22(33)30-20(26(36)37)13-21(29)32)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(31)12-19(28)24(34)25(23)35/h14-20,23-25,31,34-35H,4-13H2,1-3H3,(H2,29,32)(H,30,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25-,27-,28-/m1/s1 2 Positive BILELIB19 545.32 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 JVDVCLCRKQQOHZ-NXCFNSSMSA-N JVDVCLCRKQQOHZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582581 CCMSLIB00005464650 2281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773936 2.40949 13.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2281 1 """(5R)-5-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)hexanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@]12C[C@@H](O)[C@]3([C@@H]([C@]4(C)[C@@H](O)C[C@@H]3[C@@]1(C)CC[C@@H](O)C2)CC[C@@H]4[C@@H](CCCC(O)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-4-6-22(29)30)17-7-8-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 XOUBHVKCXRSUEN-SRNOMOOLSA-N XOUBHVKCXRSUEN Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464650 CCMSLIB00006582286 5424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.773924 29.4207 17.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5424 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00006582286 5365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.773924 29.4207 17.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5365 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00005464716 78000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.773784 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78000 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00013641007 2978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.773771 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2978 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 43731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.773771 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43731 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 2991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.773771 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2991 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016211594 21271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.773771 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21271 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013641007 43752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.773771 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43752 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00006582283 33200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.77374 39.68492 12.0 0.018981934 478.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33200 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582283 CCMSLIB00013641007 10355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.773727 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10355 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 73022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773727 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73022 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 73027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773727 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73027 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 10331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.773727 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10331 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 4230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773702 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4230 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 4214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773702 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4214 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 67248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773702 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67248 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 67260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773702 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67260 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00012885509 1960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.773666 4.18273 6.0 0.0009918213 237.124 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1960 1 AKOS033458432 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 237.123 236.116 1 CC(C)C(C)(NC(=O)c1cnccc1)C(=O)O InChI=1S/C12H16N2O3/c1-8(2)12(3,11(16)17)14-10(15)9-5-4-6-13-7-9/h4-8H,1-3H3,(H,14,15)(H,16,17) OQQPUWXAPYXYNQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 237.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H16N2O3 OQQPUWXAPYXYNQ-UHFFFAOYSA-N OQQPUWXAPYXYNQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012885509 CCMSLIB00012885509 1970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.773666 4.18273 6.0 0.0009918213 237.124 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1970 1 AKOS033458432 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 237.123 236.116 1 CC(C)C(C)(NC(=O)c1cnccc1)C(=O)O InChI=1S/C12H16N2O3/c1-8(2)12(3,11(16)17)14-10(15)9-5-4-6-13-7-9/h4-8H,1-3H3,(H,14,15)(H,16,17) OQQPUWXAPYXYNQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 237.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H16N2O3 OQQPUWXAPYXYNQ-UHFFFAOYSA-N OQQPUWXAPYXYNQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012885509 CCMSLIB00012885509 1964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.773666 4.18273 6.0 0.0009918213 237.124 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1964 1 AKOS033458432 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 237.123 236.116 1 CC(C)C(C)(NC(=O)c1cnccc1)C(=O)O InChI=1S/C12H16N2O3/c1-8(2)12(3,11(16)17)14-10(15)9-5-4-6-13-7-9/h4-8H,1-3H3,(H,14,15)(H,16,17) OQQPUWXAPYXYNQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 237.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H16N2O3 OQQPUWXAPYXYNQ-UHFFFAOYSA-N OQQPUWXAPYXYNQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012885509 CCMSLIB00005464707 9617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.773659 0.0 13.0 0.0 343.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_9617 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 343.263 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 343.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464707 CCMSLIB00004721671 22938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.773588 10.25859 12.0 0.007019043 684.204 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22938 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 22936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.773588 10.25859 12.0 0.007019043 684.204 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22936 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 22939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.773588 10.25859 12.0 0.007019043 684.204 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22939 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 22937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.773588 10.25859 12.0 0.007019043 684.204 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22937 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 22940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.773588 10.25859 12.0 0.007019043 684.204 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22940 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 22941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.773588 10.25859 12.0 0.007019043 684.204 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22941 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 22908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.773588 10.25859 12.0 0.007019043 684.204 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22908 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00004721671 22907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.773588 10.25859 12.0 0.007019043 684.204 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22907 1 ACARBOSE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028090 [M+K]+ 684.211 0.0 1 CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 3 positive MONA 684.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H43NO18 CEMXHAPUFJOOSV-UHFFFAOYSA-N CEMXHAPUFJOOSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671 CCMSLIB00006582190 27075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.773573 0.0 10.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27075 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00006582190 27079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.773573 0.0 10.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27079 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00005464861 66069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.773573 0.0 13.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66069 1 """(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464861 CCMSLIB00003139413 54816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.773555 0.0 9.0 0.0 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54816 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QqQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 282.279 0.0 1 301020 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139413 CCMSLIB00003139413 54812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.773555 0.0 9.0 0.0 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54812 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QqQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 282.279 0.0 1 301020 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139413 CCMSLIB00010151743 58341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.773539 49.64213 6.0 0.014007568 282.185 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58341 1 172889-26-8 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.171 281.164 1 Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 """InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)""" ZVPDNRVYHLRXLX-UHFFFAOYSA-N 3 Positive MCE-DRUG 282.171 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N5 ZVPDNRVYHLRXLX-UHFFFAOYSA-N ZVPDNRVYHLRXLX Organoheterocyclic compounds Azoles Pyrazoles Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151743 CCMSLIB00010151743 58301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.773539 49.64213 6.0 0.014007568 282.185 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58301 1 172889-26-8 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.171 281.164 1 Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 """InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)""" ZVPDNRVYHLRXLX-UHFFFAOYSA-N 3 Positive MCE-DRUG 282.171 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N5 ZVPDNRVYHLRXLX-UHFFFAOYSA-N ZVPDNRVYHLRXLX Organoheterocyclic compounds Azoles Pyrazoles Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151743 CCMSLIB00013641007 58982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773453 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58982 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 70880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.773453 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70880 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 58986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773453 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58986 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 70886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.773453 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70886 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00011432512 83270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.773405 26.51256 10.0 0.013000488 490.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83270 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 490.352 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432512 CCMSLIB00012287629 1689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773401 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_1689 1 tryptamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 161.107 160.1 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012287629 CCMSLIB00010131783 58438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.773401 6.251 6.0 0.0010070801 161.108 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58438 1 tryptamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 161.107 160.1 1 NCCc1c[nH]c2ccccc12 """InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2""" APJYDQYYACXCRM-UHFFFAOYSA-N 3 Positive MCE-DRUG 161.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131783 CCMSLIB00003139108 10415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.773345 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10415 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 10614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.773345 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10614 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 11198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.773345 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11198 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 10487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.773345 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10487 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 11117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.773345 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11117 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 10591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.773345 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10591 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 11146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.773345 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11146 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 10554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.773345 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10554 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 11218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.773345 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11218 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 11118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.773345 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11118 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 11068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.773345 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11068 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 10962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.773345 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10962 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 10416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.773345 0.0 8.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10416 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003136619 76323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773182 12.8427 11.0 0.0039978027 311.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76323 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00003136619 24534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773182 12.8427 11.0 0.0039978027 311.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24534 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00013641007 8654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773157 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8654 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 8635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773157 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8635 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 30503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.773157 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30503 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 30516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.773157 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30516 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00012800439 70776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773137 3.67436 6.0 0.0010070801 274.082 -1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70776 1 5-(2-methyl-1H-imidazole-4-carbonyl)-4H,5H,6H,7H-furo[3,2-c]pyridine-4-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M-H]- 274.083 275.091 -1 Cc1ncc(C(=O)N2CCc3c(cco3)C2C(=O)O)[nH]1 InChI=1S/C13H13N3O4/c1-7-14-6-9(15-7)12(17)16-4-2-10-8(3-5-20-10)11(16)13(18)19/h3,5-6,11H,2,4H2,1H3,(H,14,15)(H,18,19) QBOSCQAPEGRWBE-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 274.083 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H13N3O4 QBOSCQAPEGRWBE-UHFFFAOYSA-N QBOSCQAPEGRWBE Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012800439 CCMSLIB00012800439 70798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773137 3.67436 6.0 0.0010070801 274.082 -1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70798 1 5-(2-methyl-1H-imidazole-4-carbonyl)-4H,5H,6H,7H-furo[3,2-c]pyridine-4-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M-H]- 274.083 275.091 -1 Cc1ncc(C(=O)N2CCc3c(cco3)C2C(=O)O)[nH]1 InChI=1S/C13H13N3O4/c1-7-14-6-9(15-7)12(17)16-4-2-10-8(3-5-20-10)11(16)13(18)19/h3,5-6,11H,2,4H2,1H3,(H,14,15)(H,18,19) QBOSCQAPEGRWBE-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 274.083 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H13N3O4 QBOSCQAPEGRWBE-UHFFFAOYSA-N QBOSCQAPEGRWBE Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012800439 CCMSLIB00012800439 70818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.773137 3.67436 6.0 0.0010070801 274.082 -1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70818 1 5-(2-methyl-1H-imidazole-4-carbonyl)-4H,5H,6H,7H-furo[3,2-c]pyridine-4-carboxylic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M-H]- 274.083 275.091 -1 Cc1ncc(C(=O)N2CCc3c(cco3)C2C(=O)O)[nH]1 InChI=1S/C13H13N3O4/c1-7-14-6-9(15-7)12(17)16-4-2-10-8(3-5-20-10)11(16)13(18)19/h3,5-6,11H,2,4H2,1H3,(H,14,15)(H,18,19) QBOSCQAPEGRWBE-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 274.083 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H13N3O4 QBOSCQAPEGRWBE-UHFFFAOYSA-N QBOSCQAPEGRWBE Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012800439 CCMSLIB00016211594 28486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.773129 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28486 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464704 82820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.773105 2.70312 14.0 0.0009765625 361.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82820 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00013641007 13152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772987 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13152 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 61261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.772987 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61261 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 13167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772987 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13167 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 61248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.772987 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61248 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00006452087 6090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.772915 96.74586 6.0 0.018005371 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6090 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00016341908 54950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.772908 1.85824 8.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54950 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 54959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.772908 1.85824 8.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54959 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 54931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.772908 1.85824 8.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54931 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00012870525 86792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.772907 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86792 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 86820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.772907 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86820 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 53385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772907 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53385 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 53355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772907 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53355 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 53339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772907 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53339 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 86800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.772907 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86800 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00006582498 30994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772889 1.86246 10.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30994 1 Met-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582498 CCMSLIB00013641007 2533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.772857 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2533 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 2530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.772857 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2530 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 77361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.772857 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77361 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 77364 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.772857 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_77364 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016350560 22010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.77285 0.0 7.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22010 1 GABA_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 252.123 251.116 1 Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1322 O=C(O)CCCNC(Cc1ccccc1)C(=O)O InChI=1S/C13H17NO4/c15-12(16)7-4-8-14-11(13(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 HHPVLEPTDWRGIN-UHFFFAOYSA-N HHPVLEPTDWRGIN Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350560 CCMSLIB00005435537 64072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772829 2.4308 11.0 0.0010070801 414.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64072 1 glycoursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 414.3 449.314 1 64480-66-6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435537 CCMSLIB00005464728 15609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772816 0.0 11.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15609 1 """methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 C[C@@H]([C@H]1CC[C@]2(O)[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-15(5-6-21(28)30-4)18-9-12-25(29)22-19(8-11-24(18,25)3)23(2)10-7-17(26)13-16(23)14-20(22)27/h15-20,22,26-27,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,22+,23+,24-,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 BBQNKFCDPDYHLC-SEYSDJQSSA-N BBQNKFCDPDYHLC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464728 CCMSLIB00016211594 5357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.772789 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5357 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 15431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772789 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15431 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 42297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.772789 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42297 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006679326 57733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.772731 5.75159 6.0 0.0010070801 175.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57733 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00003135453 54813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.772725 0.0 9.0 0.0 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54813 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 282.279 281.272 1 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135453 CCMSLIB00003135453 54817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.772725 0.0 9.0 0.0 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54817 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 282.279 281.272 1 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135453 CCMSLIB00011432532 35257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772703 0.0 6.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35257 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 35228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772703 0.0 6.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35228 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 35233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772703 0.0 6.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35233 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00006582135 83815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.77268 2.25638 9.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83815 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00006582135 83818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.77268 2.25638 9.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83818 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00010113456 38051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.772666 3.71334 8.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38051 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00013641007 57974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.772504 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57974 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 49050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.772504 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49050 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 49059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.772504 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49059 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 57989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.772504 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57989 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00010011395 53358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772472 2.7128 9.0 0.0010070801 371.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53358 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00010011395 86803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.772472 2.7128 9.0 0.0010070801 371.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86803 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00006582714 13197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.77246 6.1366 9.0 0.0030212402 492.334 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13197 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582714 CCMSLIB00005465139 55111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.772394 0.0 13.0 0.0 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55111 1 """(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.268 406.272 1 O[C@H]1CC[C@@]2(C)[C@H](C[C@H](O)[C@]([C@H]3[C@@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC3)([H])[C@@H]2CC4=O)C1 """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.268 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-BENKZWDNSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465139 CCMSLIB00006114412 87408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.772336 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87408 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016341891 18209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772323 0.0 10.0 0.0 528.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18209 1 3-Hydroxyanthranilic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.331 527.325 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1631 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H45NO6/c1-17(7-10-26(35)36)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(15-18(30)16-25(27)34)32-28-20(29(37)38)5-4-6-24(28)33/h4-6,17-19,21-23,25,27,32-34H,7-16H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,25-,27+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.331 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H45NO6 HBBRISHTVFESGE-KGNFGCGWSA-N HBBRISHTVFESGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341891 CCMSLIB00016341891 18205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772323 0.0 10.0 0.0 528.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18205 1 3-Hydroxyanthranilic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.331 527.325 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1631 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H45NO6/c1-17(7-10-26(35)36)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(15-18(30)16-25(27)34)32-28-20(29(37)38)5-4-6-24(28)33/h4-6,17-19,21-23,25,27,32-34H,7-16H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,25-,27+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.331 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H45NO6 HBBRISHTVFESGE-KGNFGCGWSA-N HBBRISHTVFESGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341891 CCMSLIB00016341891 18213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772323 0.0 10.0 0.0 528.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18213 1 3-Hydroxyanthranilic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.331 527.325 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1631 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H45NO6/c1-17(7-10-26(35)36)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(15-18(30)16-25(27)34)32-28-20(29(37)38)5-4-6-24(28)33/h4-6,17-19,21-23,25,27,32-34H,7-16H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,25-,27+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.331 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H45NO6 HBBRISHTVFESGE-KGNFGCGWSA-N HBBRISHTVFESGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341891 CCMSLIB00013576260 8013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772294 4.61517 8.0 0.0010070801 218.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8013 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 7982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772294 4.61517 8.0 0.0010070801 218.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7982 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 8095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772294 4.61517 8.0 0.0010070801 218.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8095 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 8110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772294 4.61517 8.0 0.0010070801 218.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8110 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 8153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772294 4.61517 8.0 0.0010070801 218.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8153 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 8089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772294 4.61517 8.0 0.0010070801 218.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8089 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 8142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772294 4.61517 8.0 0.0010070801 218.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8142 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00013576260 8047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772294 4.61517 8.0 0.0010070801 218.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8047 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00010011395 75454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.77229 0.0 7.0 0.0 371.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75454 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00010011395 75788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.77229 0.0 7.0 0.0 371.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75788 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00016339322 9214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.772279 0.0 6.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9214 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00016339322 30816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.772279 0.0 6.0 0.0 215.212 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30816 1 Candidate Putrescine-C8:0 (delta mass:126.1046) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 215.212 215.212 0 CCCCCCCC(=O)NCCCCN InChI=1S/C12H26N2O/c1-2-3-4-5-6-9-12(15)14-11-8-7-10-13/h2-11,13H2,1H3,(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 215.212 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H26N2O LZOQAEPIPYKRTA-UHFFFAOYSA-N LZOQAEPIPYKRTA Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids|Fatty amides N-acyl amines|Polyamines Alkaloids|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339322 CCMSLIB00013015818 42727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.772163 0.0 7.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42727 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00011432500 16420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.772134 1.79069 7.0 0.0009765625 545.357 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16420 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 545.356 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(N[C@@H](CCCN)C(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 545.356 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432500 CCMSLIB00011432657 37077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772119 1.87298 13.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37077 1 Lys-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.395 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-12-27(35)32-25(28(36)37)6-4-5-15-31)22-10-11-23-21-9-8-19-16-20(33)13-14-29(19,2)24(21)17-26(34)30(22,23)3/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1 1 Positive BILELIB19 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 NQGPNQJTMGFHLB-DTHHIQQKSA-N NQGPNQJTMGFHLB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432657 CCMSLIB00006583869 67866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772119 2.14124 11.0 0.0010070801 470.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67866 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 470.326 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 470.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583869 CCMSLIB00012870523 39748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772066 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39748 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 7715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.772066 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7715 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 7629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.772066 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7629 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 39601 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772066 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39601 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 7656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.772066 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7656 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00012870523 39651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.772066 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39651 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870523 CCMSLIB00005465831 67541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.771989 0.0 13.0 0.0 423.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67541 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 423.31 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 423.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465831 CCMSLIB00000567955 55589 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.771943 0.0 8.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55589 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 Positive MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567955 CCMSLIB00011432658 63994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.771901 2.00062 9.0 0.0010070801 503.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63994 1 Lys-DCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 503.384 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O5/c1-18(7-12-27(35)32-25(28(36)37)6-4-5-15-31)22-10-11-23-21-9-8-19-16-20(33)13-14-29(19,2)24(21)17-26(34)30(22,23)3/h18-26,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1 1 Positive BILELIB19 503.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 NQGPNQJTMGFHLB-DTHHIQQKSA-N NQGPNQJTMGFHLB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432658 CCMSLIB00011432740 63997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.77183 3.94062 7.0 0.0019836426 503.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63997 1 Lys-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 503.384 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 503.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432740 CCMSLIB00006114412 39968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.771814 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39968 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013640870 39677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.771809 8.32456 6.0 0.0019989014 240.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39677 1 3-hydroxypentanoyl 5-aminovaleric acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 240.121 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 240.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640870 CCMSLIB00013640870 39682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.771809 8.32456 6.0 0.0019989014 240.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39682 1 3-hydroxypentanoyl 5-aminovaleric acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 240.121 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 240.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640870 CCMSLIB00006581640 61421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.771767 3.47226 8.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61421 1 linoleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 281.247 280.24 1 CCCCC\C=C/C\C=C/CCCCCCCC(O)=O """InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-""" OYHQOLUKZRVURQ-HZJYTTRNSA-N 1 Positive GNPS-SCIEX-LIBRARY 281.247 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581640 CCMSLIB00005464535 44511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.771656 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44511 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006582009 52109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.771652 29.4207 14.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52109 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582009 CCMSLIB00006582009 52079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.771652 29.4207 14.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52079 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582009 CCMSLIB00013641007 31617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.771648 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31617 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 75720 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.771648 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75720 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 75707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.771648 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75707 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 31634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.771648 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31634 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00005463904 5973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.771633 0.0 12.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5973 1 CHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 391.284 408.288 1 81-25-4 221493.0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463904 CCMSLIB00006582013 35242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.771628 3.51906 10.0 0.0020141602 572.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35242 1 Tyr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 572.358 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 572.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582013 CCMSLIB00005464716 63416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.771608 2.61622 13.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63416 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00006582015 10938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.771568 0.0 20.0 0.0 508.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10938 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00011432464 88102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.771519 1.82044 14.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88102 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 88101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.771519 1.82044 14.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88101 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 88092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.771519 1.82044 14.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88092 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 88137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.771519 1.82044 14.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88137 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 88141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.771519 1.82044 14.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88141 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 88091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.771519 1.82044 14.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88091 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00016211594 32222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.771509 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32222 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006431190 78239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.771491 18.6256 6.0 0.009002686 483.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78239 1 (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(pyridin-2-ylmethyl)pentanamide ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 483.35 482.351 1 O=C(NCC1=NC=CC=C1)CCC(C)C2CCC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C InChI=1S/C30H46N2O3/c1-19(7-12-28(35)32-18-21-6-4-5-15-31-21)24-10-11-25-23-9-8-20-16-22(33)13-14-29(20,2)26(23)17-27(34)30(24,25)3/h4-6,15,19-20,22-27,33-34H,7-14,16-18H2,1-3H3,(H,32,35) 1 Positive BMDMS-NP 483.35 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H46N2O3 MQDDJIPAADLFAB-UHFFFAOYSA-N MQDDJIPAADLFAB Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006431190 CCMSLIB00003137703 69460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.771466 2.32953 10.0 0.0010070801 432.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69460 1 Spectral Match to Glycoursodeoxycholic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 432.311 449.314 1 64480666 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 3 Positive GNPS-NIST14-MATCHES 432.311 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137703 CCMSLIB00003140036 27392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.771461 0.0 6.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27392 1 Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 263.237 280.24 1 544718 CCCCCCC=CC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20) 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 JBYXPOFIGCOSSB-UHFFFAOYSA-N JBYXPOFIGCOSSB Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140036 CCMSLIB00012828429 2808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.771338 33.57495 6.0 0.010986328 327.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_2808 1 Z2393833318 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 327.218 326.211 1 Cc1nn(-c2ccc(CC(=O)N3CC(CN)CC3C)cc2)c(C)c1 InChI=1S/C19H26N4O/c1-13-8-15(3)23(21-13)18-6-4-16(5-7-18)10-19(24)22-12-17(11-20)9-14(22)2/h4-8,14,17H,9-12,20H2,1-3H3 REWMWXCTVSLHKV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 327.218 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H26N4O REWMWXCTVSLHKV-UHFFFAOYSA-N REWMWXCTVSLHKV Organoheterocyclic compounds Azoles Pyrazoles Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012828429 CCMSLIB00012828429 11461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.771338 33.57495 6.0 0.010986328 327.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11461 1 Z2393833318 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 327.218 326.211 1 Cc1nn(-c2ccc(CC(=O)N3CC(CN)CC3C)cc2)c(C)c1 InChI=1S/C19H26N4O/c1-13-8-15(3)23(21-13)18-6-4-16(5-7-18)10-19(24)22-12-17(11-20)9-14(22)2/h4-8,14,17H,9-12,20H2,1-3H3 REWMWXCTVSLHKV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 327.218 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H26N4O REWMWXCTVSLHKV-UHFFFAOYSA-N REWMWXCTVSLHKV Organoheterocyclic compounds Azoles Pyrazoles Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012828429 CCMSLIB00000567923 19500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.771195 3.47226 8.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19500 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923 CCMSLIB00013641007 85755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.771188 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85755 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 68677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.771188 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68677 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 68704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.771188 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68704 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 85740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.771188 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85740 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00006584111 64236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.771186 0.0 10.0 0.0 456.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64236 1 Val-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 456.347 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 456.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-VBPAPOGFSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584111 CCMSLIB00006582245 67849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.771154 2.1123 12.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67849 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582245 CCMSLIB00012306531 35063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.771081 0.0 10.0 0.0 414.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35063 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 414.3 449.314 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 GHCZAUBVMUEKKP-GYPHWSFCSA-N 1 Positive MSNLIB-POSITIVE 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012306531 CCMSLIB00006582401 13980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.771041 30.37263 12.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13980 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00006582401 14075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.771041 30.37263 12.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14075 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00005464535 22035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.771016 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22035 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00010113456 84287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.770967 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84287 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00003137703 80897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.770917 2.32953 12.0 0.0010070801 432.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80897 1 Spectral Match to Glycoursodeoxycholic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 432.311 449.314 1 64480666 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 3 Positive GNPS-NIST14-MATCHES 432.311 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137703 CCMSLIB00011432536 62671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.770893 0.0 14.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62671 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432536 CCMSLIB00011432536 62685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.770893 0.0 14.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62685 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432536 CCMSLIB00006582401 27461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.770853 30.37263 13.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27461 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582401 CCMSLIB00006581938 50744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.770835 2.16859 13.0 0.0009765625 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50744 1 glycodeoxycholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 450.321 449.314 1 C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C """InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1""" WVULKSPCQVQLCU-BUXLTGKBSA-N 1 Positive GNPS-SCIEX-LIBRARY 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581938 CCMSLIB00013641007 20914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.770783 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20914 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 61206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.770783 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61206 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 61186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.770783 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61186 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 20928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.770783 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20928 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00006582358 86056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.770751 2.16886 8.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86056 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582358 CCMSLIB00006582358 48231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.770751 2.16886 8.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48231 1 Ala-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582358 CCMSLIB00010107858 41386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.770743 0.0 6.0 0.0 488.298 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41386 1 N-Choloylglycine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 488.298 0.0 1 CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)""" 3 Positive BERKELEY-LAB 488.298 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-UHFFFAOYSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107858 CCMSLIB00006582513 51967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.770726 30.37263 14.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51967 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582513 CCMSLIB00011435576 68725 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.770695 0.0 6.0 0.0 368.389 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68725 1 amylamine-C19:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 368.389 367.381 1 CCCCCCCCCCCCCCCCCCC(NCCCCC)=O InChI=1S/C24H49NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24(26)25-23-21-6-4-2/h3-23H2,1-2H3,(H,25,26) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 368.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H49NO JXXASSOMEFVMFO-UHFFFAOYSA-N JXXASSOMEFVMFO Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435576 CCMSLIB00012407082 36030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.770681 35.76802 7.0 0.010986328 307.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36030 1 N-mesityl-6-(1H-pyrazol-1-yl)nicotinamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 307.155 306.148 1 Cc1cc(C)c(NC(=O)c2cnc(-n3cccn3)cc2)c(C)c1 InChI=1S/C18H18N4O/c1-12-9-13(2)17(14(3)10-12)21-18(23)15-5-6-16(19-11-15)22-8-4-7-20-22/h4-11H,1-3H3,(H,21,23) OAHMEKRDXFTEAY-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 307.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H18N4O OAHMEKRDXFTEAY-UHFFFAOYSA-N OAHMEKRDXFTEAY Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012407082 CCMSLIB00012407082 36031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.770681 35.76802 7.0 0.010986328 307.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36031 1 N-mesityl-6-(1H-pyrazol-1-yl)nicotinamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 307.155 306.148 1 Cc1cc(C)c(NC(=O)c2cnc(-n3cccn3)cc2)c(C)c1 InChI=1S/C18H18N4O/c1-12-9-13(2)17(14(3)10-12)21-18(23)15-5-6-16(19-11-15)22-8-4-7-20-22/h4-11H,1-3H3,(H,21,23) OAHMEKRDXFTEAY-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 307.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H18N4O OAHMEKRDXFTEAY-UHFFFAOYSA-N OAHMEKRDXFTEAY Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012407082 CCMSLIB00006679326 40099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.770675 5.75159 6.0 0.0010070801 175.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40099 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00013641007 17315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.770665 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17315 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 80503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.770665 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80503 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 17331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.770665 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17331 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 80514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.770665 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80514 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00003139108 41957 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.770649 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41957 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.770649 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41973 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 42003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.770649 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42003 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.770649 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41751 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.770649 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41981 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.770649 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41994 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.770649 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41727 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.770649 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41972 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.770649 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41800 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.770649 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41795 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.770649 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41726 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.770649 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41782 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 41916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.770649 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41916 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00010113456 67605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.770643 3.71334 8.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67605 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00006582722 18053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.770567 1.87175 8.0 0.0010375977 554.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18053 1 Tyr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582722 CCMSLIB00016339614 85960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.770553 0.0 8.0 0.0 257.259 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85960 1 Candidate Cadaverine-C10:0 (delta mass:154.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.259 257.259 0 CCCCCCCCCC(=O)NCCCCCN InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-9-12-15(18)17-14-11-8-10-13-16/h2-14,16H2,1H3,(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.259 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H32N2O YLZYMBSROQKDTE-UHFFFAOYSA-N YLZYMBSROQKDTE Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339614 CCMSLIB00016339614 85937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.770553 0.0 8.0 0.0 257.259 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85937 1 Candidate Cadaverine-C10:0 (delta mass:154.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.259 257.259 0 CCCCCCCCCC(=O)NCCCCCN InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-9-12-15(18)17-14-11-8-10-13-16/h2-14,16H2,1H3,(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.259 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H32N2O YLZYMBSROQKDTE-UHFFFAOYSA-N YLZYMBSROQKDTE Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339614 CCMSLIB00016339614 69033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.770553 0.0 8.0 0.0 257.259 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69033 1 Candidate Cadaverine-C10:0 (delta mass:154.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.259 257.259 0 CCCCCCCCCC(=O)NCCCCCN InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-9-12-15(18)17-14-11-8-10-13-16/h2-14,16H2,1H3,(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.259 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H32N2O YLZYMBSROQKDTE-UHFFFAOYSA-N YLZYMBSROQKDTE Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339614 CCMSLIB00016339614 69003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.770553 0.0 8.0 0.0 257.259 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69003 1 Candidate Cadaverine-C10:0 (delta mass:154.1355) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.259 257.259 0 CCCCCCCCCC(=O)NCCCCCN InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-9-12-15(18)17-14-11-8-10-13-16/h2-14,16H2,1H3,(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.259 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H32N2O YLZYMBSROQKDTE-UHFFFAOYSA-N YLZYMBSROQKDTE Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339614 CCMSLIB00005435532 36266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.770527 2.31871 10.0 0.0010070801 434.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36266 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00005731255 7715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.770426 3.47226 8.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7715 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731255 CCMSLIB00016211594 45870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.770424 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45870 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 8582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.770424 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8582 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016340997 10778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.770347 2.51569 6.0 0.0010070801 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10778 1 Candidate Tyramine-C18:2 (delta mass:262.229) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.32 400.32 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.32 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340997 CCMSLIB00016340997 10802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.770347 2.51569 6.0 0.0010070801 400.321 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10802 1 Candidate Tyramine-C18:2 (delta mass:262.229) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 400.32 400.32 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h14-21,28H,2-13,22-23H2,1H3,(H,27,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 400.32 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H41NO2 OAPVDJGNLBBWKS-UHFFFAOYSA-N OAPVDJGNLBBWKS Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340997 CCMSLIB00003139832 83336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.770333 2.68348 11.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83336 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00003139832 83510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.770333 2.68348 11.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83510 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00016211594 24112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.770276 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24112 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005465831 41825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.770129 0.0 15.0 0.0 423.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41825 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 423.31 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 423.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465831 CCMSLIB00016211594 37835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.770121 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37835 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 31071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.770121 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31071 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341888 84361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.770067 1.88181 10.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84361 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00005464408 55529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.77005 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55529 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00012287629 53203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769985 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53203 1 tryptamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 161.107 160.1 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012287629 CCMSLIB00012287629 37268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769985 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37268 1 tryptamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 161.107 160.1 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012287629 CCMSLIB00011432467 37120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.76991 0.0 17.0 0.0 449.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37120 1 1,3-diaminopropane-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 449.374 448.366 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O3/c1-17(5-8-24(32)29-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,30-31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1 1 Positive BILELIB19 449.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O3 CKINLYUESGTGNK-KYNCMJSCSA-N CKINLYUESGTGNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432467 CCMSLIB00003137703 41726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769893 2.32953 10.0 0.0010070801 432.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41726 1 Spectral Match to Glycoursodeoxycholic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 432.311 449.314 1 64480666 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 3 Positive GNPS-NIST14-MATCHES 432.311 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137703 CCMSLIB00010152304 4153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.769875 3.18566 7.0 0.0010070801 316.13 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4153 1 Oglufanide (Chimeric precursor selection) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 316.129 333.132 1 N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1""" LLEUXCDZPQOJMY-AAEUAGOBSA-N 3 Positive MCE-DRUG 316.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 LLEUXCDZPQOJMY-AAEUAGOBSA-N LLEUXCDZPQOJMY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152304 CCMSLIB00005464728 87135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769852 0.0 11.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87135 1 """methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 C[C@@H]([C@H]1CC[C@]2(O)[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-15(5-6-21(28)30-4)18-9-12-25(29)22-19(8-11-24(18,25)3)23(2)10-7-17(26)13-16(23)14-20(22)27/h15-20,22,26-27,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,22+,23+,24-,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 BBQNKFCDPDYHLC-SEYSDJQSSA-N BBQNKFCDPDYHLC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464728 CCMSLIB00013576291 26333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769794 0.0 8.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26333 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00016341812 35845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769785 5.58608 8.0 0.0029907227 535.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35845 1 Tryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 535.388 534.382 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1508 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O3/c1-21(8-11-31(38)39)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-30(32)37)35-17-14-22-20-36-29-7-5-4-6-25(22)29/h4-7,20-21,23-24,26-28,30,32,35-37H,8-19H2,1-3H3,(H,38,39)/t21-,23+,24?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 535.388 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O3 RTMDAGNQLZXLOG-WTNCGTJQSA-N RTMDAGNQLZXLOG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341812 CCMSLIB00016341882 84365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769781 5.27113 11.0 0.0029907227 567.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84365 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00006582308 60777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769775 3.65955 12.0 0.0020141602 550.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60777 1 Citrulline-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 550.385 549.378 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O6/c1-17(6-9-25(36)33-23(27(37)38)5-4-14-32-28(31)39)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-24(26)35/h17-24,26,34-35H,4-16H2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 550.385 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O6 HBYDOWCFSJCMMZ-DEGPTPIDSA-N HBYDOWCFSJCMMZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582308 CCMSLIB00016341958 85490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769737 1.87298 6.0 0.0009765625 521.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85490 1 Lysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 521.395 520.388 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1209 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-15-5-4-6-24(31)28(36)37/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-24(28(36)37)6-4-5-15-31/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 521.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 QOGCGPWSVPXUGE-KIQQKNDJSA-N QOGCGPWSVPXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341958 CCMSLIB00013641007 19534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769734 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19534 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 77995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.769734 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77995 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 77979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.769734 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_77979 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 19507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769734 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19507 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00006581979 56743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.769728 1.79081 6.0 0.0009765625 545.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56743 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 545.32 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 545.32 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581979 CCMSLIB00006581979 56036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769728 1.79081 6.0 0.0009765625 545.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56036 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 545.32 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 545.32 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581979 CCMSLIB00016211594 66773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.769624 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66773 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 39962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769624 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39962 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464535 36856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.769618 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36856 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00006581639 22253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769566 0.0 12.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22253 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1 CCCCCCCC\C=C/CCCCCCCC(O)=O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581639 CCMSLIB00006581639 22249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769566 0.0 12.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22249 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1 CCCCCCCC\C=C/CCCCCCCC(O)=O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581639 CCMSLIB00005463880 27116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769563 2.73333 12.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27116 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00016211944 34655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769539 0.0 7.0 0.0 347.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34655 1 3,5-dimethylbenzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=191.78407287597656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 347.197 346.189 1 Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCCCC(=O)O)C2)c1 InChI=1S/C19H26N2O4/c1-13-9-14(2)11-16(10-13)19(25)21-8-4-5-15(12-21)18(24)20-7-3-6-17(22)23/h9-11,15H,3-8,12H2,1-2H3,(H,20,24)(H,22,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 347.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H26N2O4 ZMIYFAGLXMVQGU-UHFFFAOYSA-N ZMIYFAGLXMVQGU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211944 CCMSLIB00016211944 34442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769539 0.0 7.0 0.0 347.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34442 1 3,5-dimethylbenzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=191.78407287597656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 347.197 346.189 1 Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCCCC(=O)O)C2)c1 InChI=1S/C19H26N2O4/c1-13-9-14(2)11-16(10-13)19(25)21-8-4-5-15(12-21)18(24)20-7-3-6-17(22)23/h9-11,15H,3-8,12H2,1-2H3,(H,20,24)(H,22,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 347.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H26N2O4 ZMIYFAGLXMVQGU-UHFFFAOYSA-N ZMIYFAGLXMVQGU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211944 CCMSLIB00016211944 34579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769539 0.0 7.0 0.0 347.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34579 1 3,5-dimethylbenzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=191.78407287597656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 347.197 346.189 1 Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCCCC(=O)O)C2)c1 InChI=1S/C19H26N2O4/c1-13-9-14(2)11-16(10-13)19(25)21-8-4-5-15(12-21)18(24)20-7-3-6-17(22)23/h9-11,15H,3-8,12H2,1-2H3,(H,20,24)(H,22,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 347.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H26N2O4 ZMIYFAGLXMVQGU-UHFFFAOYSA-N ZMIYFAGLXMVQGU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211944 CCMSLIB00016211944 34622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769539 0.0 7.0 0.0 347.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34622 1 3,5-dimethylbenzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=191.78407287597656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 347.197 346.189 1 Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCCCC(=O)O)C2)c1 InChI=1S/C19H26N2O4/c1-13-9-14(2)11-16(10-13)19(25)21-8-4-5-15(12-21)18(24)20-7-3-6-17(22)23/h9-11,15H,3-8,12H2,1-2H3,(H,20,24)(H,22,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 347.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H26N2O4 ZMIYFAGLXMVQGU-UHFFFAOYSA-N ZMIYFAGLXMVQGU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211944 CCMSLIB00016211944 34669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769539 0.0 7.0 0.0 347.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34669 1 3,5-dimethylbenzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=191.78407287597656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 347.197 346.189 1 Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCCCC(=O)O)C2)c1 InChI=1S/C19H26N2O4/c1-13-9-14(2)11-16(10-13)19(25)21-8-4-5-15(12-21)18(24)20-7-3-6-17(22)23/h9-11,15H,3-8,12H2,1-2H3,(H,20,24)(H,22,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 347.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H26N2O4 ZMIYFAGLXMVQGU-UHFFFAOYSA-N ZMIYFAGLXMVQGU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211944 CCMSLIB00016211944 34644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769539 0.0 7.0 0.0 347.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34644 1 3,5-dimethylbenzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=191.78407287597656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 347.197 346.189 1 Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCCCC(=O)O)C2)c1 InChI=1S/C19H26N2O4/c1-13-9-14(2)11-16(10-13)19(25)21-8-4-5-15(12-21)18(24)20-7-3-6-17(22)23/h9-11,15H,3-8,12H2,1-2H3,(H,20,24)(H,22,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 347.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H26N2O4 ZMIYFAGLXMVQGU-UHFFFAOYSA-N ZMIYFAGLXMVQGU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211944 CCMSLIB00016211944 34600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769539 0.0 7.0 0.0 347.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34600 1 3,5-dimethylbenzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [CCS=191.78407287597656] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 347.197 346.189 1 Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCCCC(=O)O)C2)c1 InChI=1S/C19H26N2O4/c1-13-9-14(2)11-16(10-13)19(25)21-8-4-5-15(12-21)18(24)20-7-3-6-17(22)23/h9-11,15H,3-8,12H2,1-2H3,(H,20,24)(H,22,23) 1 Positive GNPS-ION-MOBILITY-LIBRARY 347.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H26N2O4 ZMIYFAGLXMVQGU-UHFFFAOYSA-N ZMIYFAGLXMVQGU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211944 CCMSLIB00016339579 2383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769527 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2383 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 2443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769527 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2443 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 84325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.769527 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84325 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 84316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.769527 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84316 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 84353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.769527 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84353 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 84412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.769527 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84412 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 2317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769527 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2317 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 2758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769527 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2758 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 2301 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769527 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2301 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00006582116 55456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769524 39.5819 11.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55456 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00016341888 50123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.769515 1.88181 10.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50123 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00006582681 62704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769503 1.74593 7.0 0.0009765625 559.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62704 1 Gln-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 559.335 536.346 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 559.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-MWHBGDEASA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582681 CCMSLIB00003136765 3618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769424 0.0 9.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3618 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00003136765 3616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769424 0.0 9.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3616 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00005464650 9467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.769302 2.40949 13.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9467 1 """(5R)-5-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)hexanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@]12C[C@@H](O)[C@]3([C@@H]([C@]4(C)[C@@H](O)C[C@@H]3[C@@]1(C)CC[C@@H](O)C2)CC[C@@H]4[C@@H](CCCC(O)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-4-6-22(29)30)17-7-8-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 XOUBHVKCXRSUEN-SRNOMOOLSA-N XOUBHVKCXRSUEN Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464650 CCMSLIB00016339579 6111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769194 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6111 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 5943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769194 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5943 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 86981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769194 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86981 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 86610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769194 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86610 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 86362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769194 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86362 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 86753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769194 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86753 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 86394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769194 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86394 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 6312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769194 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6312 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 5967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769194 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5967 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00003138419 41932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769144 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41932 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138419 CCMSLIB00003138419 41949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769144 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41949 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138419 CCMSLIB00003138419 41946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769144 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41946 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138419 CCMSLIB00003138419 41939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769144 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41939 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138419 CCMSLIB00006582722 79661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769129 1.87175 11.0 0.0010375977 554.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79661 1 Tyr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582722 CCMSLIB00006582722 6593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769129 1.87175 11.0 0.0010375977 554.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6593 1 Tyr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582722 CCMSLIB00016339100 86584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86584 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86844 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 6239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6239 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86620 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86801 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86799 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86572 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86313 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 6076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6076 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86441 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86552 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86340 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86609 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86319 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86237 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86675 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 6002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6002 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 6271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6271 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 5925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5925 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 6092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6092 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86388 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86373 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 5962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769126 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5962 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00006114412 44572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.769102 0.0 7.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44572 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00011432750 26633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769082 0.0 12.0 0.0 488.319 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26633 1 Met-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 488.319 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 488.319 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432750 CCMSLIB00011432530 62667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769037 0.0 12.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62667 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432530 CCMSLIB00011432530 62681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.769037 0.0 12.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62681 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432530 CCMSLIB00006582622 47 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.76902 1.72722 14.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_47 1 Arg-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-23(36)34-22(27(39)40)5-4-14-33-28(31)32)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(35)15-21(30)25(37)26(24)38/h16-22,24-26,35,37-38H,4-15H2,1-3H3,(H,34,36)(H,39,40)(H4,31,32,33)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O6 GQUAMSWEYSBLGB-UPLFVSOVSA-N GQUAMSWEYSBLGB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582622 CCMSLIB00006582294 78659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.768992 1.98103 20.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78659 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00013641007 84417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768972 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84417 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 2764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768972 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2764 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 84411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768972 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84411 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 2757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768972 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2757 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016211594 865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768966 3.72374 7.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_865 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016339611 80382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80382 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 19250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19250 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 19252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19252 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 18785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18785 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 19143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19143 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 18708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18708 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 18676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18676 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 19192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19192 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 19262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19262 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 19044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19044 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 18816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18816 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 18936 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18936 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80325 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80365 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 18739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18739 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80213 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80196 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80181 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80260 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 19016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19016 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80246 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768949 3.91616 11.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80447 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00006582714 6614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.768912 4.09107 11.0 0.0020141602 492.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6614 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582714 CCMSLIB00006582714 79684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768912 4.09107 11.0 0.0020141602 492.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79684 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582714 CCMSLIB00016341076 37058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76891 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37058 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 37225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76891 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37225 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 37046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76891 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37046 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 37048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76891 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37048 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 37176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76891 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37176 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 53159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.76891 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53159 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 37192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76891 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37192 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 53070 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.76891 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53070 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 53182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.76891 2.45384 6.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53182 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341804 72459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.768907 0.0 16.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72459 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 72430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.768907 0.0 16.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72430 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 72492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.768907 0.0 16.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72492 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00005465195 66069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768838 0.0 11.0 0.0 377.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66069 1 """(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 377.268 394.272 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@H](C)CC(O)=O """InChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17+,18-,19+,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 377.268 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O5 SHUYNJFEXPRUGR-RTCCEZQESA-N SHUYNJFEXPRUGR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465195 CCMSLIB00006582307 60744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768763 4.04564 10.0 0.0019836426 490.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60744 1 Asp-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.316 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 2 Positive BILELIB19 490.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-OJDXPLIOSA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582307 CCMSLIB00005465768 35988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768707 0.0 9.0 0.0 536.265 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35988 1 """2-((R)-4-((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 536.265 513.276 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)/C=C/C(NCCS(=O)(O)=O)=O """InChI=1S/C26H43NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h4,7,15-20,22-24,28,30-31H,5-6,8-14H2,1-3H3,(H,27,29)(H,32,33,34)/b7-4+/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1""" 1 Positive BILELIB19 536.265 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO7S JZAIXDCPNUAWTQ-KAJAMYNGSA-N JZAIXDCPNUAWTQ Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465768 CCMSLIB00005464980 78280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768706 0.0 12.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78280 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.294 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464980 CCMSLIB00006582705 442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.76858 3.87084 8.0 0.0020141602 520.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_442 1 Phe-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 520.342 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 520.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-CIBYOIBHSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582705 CCMSLIB00006582285 33201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.768567 39.11609 11.0 0.018005371 460.324 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33201 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 460.306 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 460.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582285 CCMSLIB00013576846 53542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768489 0.0 10.0 0.0 197.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53542 1 gluconic acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 197.065 196.058 1 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 197.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O7 RGHNJXZEOKUKBD-SQOUGZDYSA-N RGHNJXZEOKUKBD Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576846 CCMSLIB00005464408 13430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.768479 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13430 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00005435589 66313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.768465 0.0 9.0 0.0 466.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66313 1 taurolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 466.299 483.302 1 516-90-5 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17?,18-,19-,20+,21-,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 466.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S QBYUNVOYXHFVKC-GBURMNQMSA-N QBYUNVOYXHFVKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435589 CCMSLIB00005464811 28174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.768436 0.0 9.0 0.0 369.242 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28174 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 369.242 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 369.242 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464811 CCMSLIB00005465089 19943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768424 0.0 11.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19943 1 """(4R)-4-((5S,7S,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-RTHCORENSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465089 CCMSLIB00005465089 19777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768424 0.0 11.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19777 1 """(4R)-4-((5S,7S,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-RTHCORENSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465089 CCMSLIB00013640956 62499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.768422 0.0 8.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_62499 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 62500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.768422 0.0 8.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_62500 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006582712 79633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768389 0.0 9.0 0.0 460.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79633 1 Ser-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 460.306 495.32 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 460.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-ZMEXJDIVSA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582712 CCMSLIB00006582681 32390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768379 3.49187 8.0 0.001953125 559.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32390 1 Gln-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 559.335 536.346 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 559.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-MWHBGDEASA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582681 CCMSLIB00010118116 84927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768345 2.15035 12.0 0.0010070801 468.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84927 1 match to acetylated cholic acid LC-ESI qTof Lysate Dorrestein Dorrestein M+H 468.333 0.0 1 3 Positive GNPS-LIBRARY 468.333 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118116 CCMSLIB00010118116 84925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768345 2.15035 12.0 0.0010070801 468.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84925 1 match to acetylated cholic acid LC-ESI qTof Lysate Dorrestein Dorrestein M+H 468.333 0.0 1 3 Positive GNPS-LIBRARY 468.333 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118116 CCMSLIB00010118116 84928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768345 2.15035 12.0 0.0010070801 468.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84928 1 match to acetylated cholic acid LC-ESI qTof Lysate Dorrestein Dorrestein M+H 468.333 0.0 1 3 Positive GNPS-LIBRARY 468.333 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118116 CCMSLIB00010118116 84926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768345 2.15035 12.0 0.0010070801 468.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84926 1 match to acetylated cholic acid LC-ESI qTof Lysate Dorrestein Dorrestein M+H 468.333 0.0 1 3 Positive GNPS-LIBRARY 468.333 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118116 CCMSLIB00005464808 42862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.768332 2.52178 11.0 0.0009765625 387.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42862 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 387.252 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 387.252 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464808 CCMSLIB00010123244 28215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768316 1.98918 11.0 0.0010070801 506.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28215 1 Candidate sulfated cholic acid LC-ESI qTof Lysate Dorrestein Dorrestein M+H 506.28 0.0 1 3 Positive GNPS-LIBRARY 506.28 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123244 CCMSLIB00016211594 58616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.768271 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58616 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013641423 85857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768238 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85857 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 68860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.768238 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_68860 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00006114412 54675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.768238 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54675 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013641007 10614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768206 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10614 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 10605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768206 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10605 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 72678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768206 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72678 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 72672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768206 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72672 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016341861 62976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768151 3.70003 12.0 0.0020141602 544.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62976 1 Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.363 543.356 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO6 DVLPJQOWUIXUGE-RHGDXWNWSA-N DVLPJQOWUIXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341861 CCMSLIB00016341861 63034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.768151 3.70003 12.0 0.0020141602 544.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63034 1 Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.363 543.356 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO6 DVLPJQOWUIXUGE-RHGDXWNWSA-N DVLPJQOWUIXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341861 CCMSLIB00016340262 42363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768107 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42363 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 23192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768107 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23192 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 42481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768107 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42481 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 23490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768107 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23490 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 23466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.768107 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23466 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 42493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768107 0.0 6.0 0.0 303.17 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42493 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00011432556 22131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.768029 1.99407 9.0 0.0010375977 520.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22131 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 520.342 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 520.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432556 CCMSLIB00003137402 81814 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.768016 0.0 8.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81814 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00013576474 38692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.767881 1.12442 7.0 0.0009765625 868.505 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38692 1 Alpha-Solanine (known structural isomers: 0; isobaric peaks in run: 10) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 868.504 867.498 1 C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 868.504 UPDATE-SINGLE-ANNOTATED-GOLD Gold C45H73NO15 ZGVSETXHNHBTRK-UDJLNJFBSA-N ZGVSETXHNHBTRK Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576474 CCMSLIB00013641423 30587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.767838 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30587 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 8781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.767838 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8781 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00003135674 83586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.767815 3.75318 7.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83586 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135674 CCMSLIB00003135674 83576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.767815 3.75318 7.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83576 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135674 CCMSLIB00003135674 83600 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.767815 3.75318 7.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83600 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135674 CCMSLIB00003135674 83595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.767815 3.75318 7.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83595 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135674 CCMSLIB00016211594 53740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.76776 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53740 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005465336 41829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.767723 2.40949 13.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41829 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00011432499 788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.767707 1.8659 12.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_788 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(N[C@@H](CCCN)C(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432499 CCMSLIB00011432499 841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.767707 1.8659 12.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_841 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(N[C@@H](CCCN)C(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432499 CCMSLIB00006431190 82730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.767602 16.54206 6.0 0.0079956055 483.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82730 1 (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(pyridin-2-ylmethyl)pentanamide ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 483.35 482.351 1 O=C(NCC1=NC=CC=C1)CCC(C)C2CCC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C InChI=1S/C30H46N2O3/c1-19(7-12-28(35)32-18-21-6-4-5-15-31-21)24-10-11-25-23-9-8-20-16-22(33)13-14-29(20,2)26(23)17-27(34)30(24,25)3/h4-6,15,19-20,22-27,33-34H,7-14,16-18H2,1-3H3,(H,32,35) 1 Positive BMDMS-NP 483.35 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H46N2O3 MQDDJIPAADLFAB-UHFFFAOYSA-N MQDDJIPAADLFAB Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006431190 CCMSLIB00011432471 80978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.767593 2.17329 15.0 0.0010070801 463.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80978 1 Putrescine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 463.389 462.382 1 NCCCCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O InChI=1S/C28H50N2O3/c1-18(6-9-25(33)30-15-5-4-14-29)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(31)16-19(27)17-24(26)32/h18-24,26,31-32H,4-17,29H2,1-3H3,(H,30,33)/t18-,19+,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1 1 Positive BILELIB19 463.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H50N2O3 LHLFDMOBWVGAJE-XFHNMMOESA-N LHLFDMOBWVGAJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432471 CCMSLIB00011432509 31567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.767589 1.64543 18.0 0.0009765625 593.501 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31567 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00016211594 70834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.76758 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70834 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582244 31761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.76745 0.0 10.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31761 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00006582244 63830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.76745 0.0 10.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63830 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00006582244 14510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.76745 0.0 10.0 0.0 480.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14510 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00005464408 207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.767443 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_207 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00013576350 40773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.767398 0.98701 10.0 0.0009765625 989.419 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40773 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00011432465 9542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.767366 0.0 15.0 0.0 521.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9542 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 9451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.767366 0.0 15.0 0.0 521.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9451 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 9903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.767366 0.0 15.0 0.0 521.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9903 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 9819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.767366 0.0 15.0 0.0 521.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9819 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 9930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.767366 0.0 15.0 0.0 521.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9930 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432465 9439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.767366 0.0 15.0 0.0 521.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9439 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00016341812 37124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.767364 5.58608 9.0 0.0029907227 535.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37124 1 Tryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 535.388 534.382 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1508 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O3/c1-21(8-11-31(38)39)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-30(32)37)35-17-14-22-20-36-29-7-5-4-6-25(22)29/h4-7,20-21,23-24,26-28,30,32,35-37H,8-19H2,1-3H3,(H,38,39)/t21-,23+,24?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 535.388 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O3 RTMDAGNQLZXLOG-WTNCGTJQSA-N RTMDAGNQLZXLOG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341812 CCMSLIB00016341888 31562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.767317 1.88181 10.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31562 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00016341804 38078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.767216 3.99623 9.0 0.0019836426 496.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38078 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00005465720 22792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.767212 2.83475 12.0 0.0010070801 355.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22792 1 """(R)-4-((8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 355.263 372.266 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CCC([C@]3(C)CC4)=CC4=O)CCC(O)=O """InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h14-15,18-21H,4-13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O3 WCFIGQHNBJXROP-IHMUCKAYSA-N WCFIGQHNBJXROP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465720 CCMSLIB00013641007 26898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.767186 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26898 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 52193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.767186 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52193 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 52191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.767186 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52191 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 26840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.767186 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_26840 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016211594 41287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.767169 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41287 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 49790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.767169 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49790 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432570 65132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.767054 1.87175 9.0 0.0010375977 554.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65132 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432570 CCMSLIB00016211594 43753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.767014 3.72374 7.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43753 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 35989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.767014 3.72374 7.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35989 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006583668 62703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.766932 1.81736 13.0 0.0009765625 537.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62703 1 Gln-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-UUPIKFERSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583668 CCMSLIB00005435515 35226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.766903 2.26952 12.0 0.0009765625 430.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35226 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435515 CCMSLIB00006114412 83016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.766881 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83016 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006680044 50173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.766877 0.0 11.0 0.0 517.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_50173 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O """InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1""" 3 positive MONA 517.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044 CCMSLIB00006584816 85349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.766872 4.51276 11.0 0.0020141602 446.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85349 1 Ala-UDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584816 CCMSLIB00013641007 46040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.766834 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46040 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 6238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.766834 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6238 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 5987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.766834 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_5987 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 46029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.766834 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46029 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00003136619 5949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.76676 12.8427 8.0 0.0039978027 311.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5949 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00006582650 18072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.766735 3.74134 9.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18072 1 Phe-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29-,30+,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-JXDPPCMWSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582650 CCMSLIB00016341882 22161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.766698 3.54994 7.0 0.0020141602 567.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22161 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00013641007 83463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.766697 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83463 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 83472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.766697 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83472 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 15807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.766697 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15807 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 15818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.766697 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15818 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016340262 23809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.766674 3.22117 6.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23809 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 23586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.766674 3.22117 6.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23586 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 1086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.766674 3.22117 6.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1086 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.766674 3.22117 6.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_655 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 23823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.766674 3.22117 6.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23823 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 1061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.766674 3.22117 6.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1061 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00011432456 78675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.766621 0.0 20.0 0.0 465.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78675 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00005435547 30678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.766611 0.0 11.0 0.0 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30678 1 hyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 83-49-8 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435547 CCMSLIB00005435547 30821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.766611 0.0 11.0 0.0 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30821 1 hyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1 83-49-8 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435547 CCMSLIB00012079084 78704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.766538 0.0 11.0 0.0 478.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78704 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00012079084 78698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.766538 0.0 11.0 0.0 478.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78698 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00005464408 42071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.766483 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42071 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00003134721 39214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.766461 2.73334 11.0 0.0009765625 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39214 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134721 CCMSLIB00013641007 27672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.766457 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27672 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 55664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.766457 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55664 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 27676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.766457 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27676 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 55667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.766457 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55667 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016211594 26545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.76644 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26545 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 65528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76644 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65528 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00003135625 20474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.766341 0.0 7.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20474 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1 154234 3 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005464834 65933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.766287 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65933 1 """(R)-4-((3R,5S,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-DNZDVJRKSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464834 CCMSLIB00013033739 44514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.766203 0.0 6.0 0.0 175.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44514 1 L-arginine ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 175.119 174.112 1 NC(N)=NCCC[C@H](N)C(=O)O InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N 1 Positive MSNLIB-POSITIVE 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013033739 CCMSLIB00011432509 79851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76616 1.64543 18.0 0.0009765625 593.501 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79851 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00016211594 81003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.766152 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81003 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 61714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.766152 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61714 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432510 35848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.766123 1.691 15.0 0.0009765625 577.506 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35848 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00004708329 77098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.766114 36.33086 6.0 0.015991211 440.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77098 1 (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF017266 [M+NH4]+ 440.155 0.0 1 OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)[C@H](O)[C@H]1O InChI=1S/C20H22O10/c21-7-16-17(26)18(27)20(30-16)28-9-4-12(23)10-6-14(25)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-5,14,16-27H,6-7H2/t14-,16-,17-,18+,19+,20+/m0/s1 3 positive MONA 440.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H22O10 JRAAEKBJXQXXBZ-DAJYORATSA-N JRAAEKBJXQXXBZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004708329 CCMSLIB00004708329 77144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.766114 36.33086 6.0 0.015991211 440.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77144 1 (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF017266 [M+NH4]+ 440.155 0.0 1 OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)[C@H](O)[C@H]1O InChI=1S/C20H22O10/c21-7-16-17(26)18(27)20(30-16)28-9-4-12(23)10-6-14(25)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-5,14,16-27H,6-7H2/t14-,16-,17-,18+,19+,20+/m0/s1 3 positive MONA 440.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H22O10 JRAAEKBJXQXXBZ-DAJYORATSA-N JRAAEKBJXQXXBZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004708329 CCMSLIB00004708329 77135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.766114 36.33086 6.0 0.015991211 440.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77135 1 (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF017266 [M+NH4]+ 440.155 0.0 1 OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)[C@H](O)[C@H]1O InChI=1S/C20H22O10/c21-7-16-17(26)18(27)20(30-16)28-9-4-12(23)10-6-14(25)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-5,14,16-27H,6-7H2/t14-,16-,17-,18+,19+,20+/m0/s1 3 positive MONA 440.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H22O10 JRAAEKBJXQXXBZ-DAJYORATSA-N JRAAEKBJXQXXBZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004708329 CCMSLIB00004708329 77073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.766114 36.33086 6.0 0.015991211 440.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77073 1 (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF017266 [M+NH4]+ 440.155 0.0 1 OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)[C@H](O)[C@H]1O InChI=1S/C20H22O10/c21-7-16-17(26)18(27)20(30-16)28-9-4-12(23)10-6-14(25)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-5,14,16-27H,6-7H2/t14-,16-,17-,18+,19+,20+/m0/s1 3 positive MONA 440.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H22O10 JRAAEKBJXQXXBZ-DAJYORATSA-N JRAAEKBJXQXXBZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004708329 CCMSLIB00004708329 77125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.766114 36.33086 6.0 0.015991211 440.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77125 1 (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF017266 [M+NH4]+ 440.155 0.0 1 OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)[C@H](O)[C@H]1O InChI=1S/C20H22O10/c21-7-16-17(26)18(27)20(30-16)28-9-4-12(23)10-6-14(25)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-5,14,16-27H,6-7H2/t14-,16-,17-,18+,19+,20+/m0/s1 3 positive MONA 440.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H22O10 JRAAEKBJXQXXBZ-DAJYORATSA-N JRAAEKBJXQXXBZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004708329 CCMSLIB00005465233 52186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.766068 0.0 12.0 0.0 586.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52186 1 """(4R)-N-methyl-N-((2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide""" ESI qTof crude Dorrestein Emily Gentry M+H 586.395 585.388 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=O)C """InChI=1S/C31H55NO9/c1-16(5-8-26(39)32(4)14-23(36)28(40)29(41)24(37)15-33)19-6-7-20-27-21(13-25(38)31(19,20)3)30(2)10-9-18(34)11-17(30)12-22(27)35/h16-25,27-29,33-38,40-41H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23+,24-,25+,27+,28-,29-,30+,31-/m1/s1""" 1 Positive BILELIB19 586.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H55NO9 HRHMAAXFOFOALV-URMFDAFYSA-N HRHMAAXFOFOALV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465233 CCMSLIB00006582056 80919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.766036 2.06749 8.0 0.0009765625 472.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80919 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582056 CCMSLIB00006583668 796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.766035 3.63471 12.0 0.001953125 537.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_796 1 Gln-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-UUPIKFERSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583668 CCMSLIB00005465831 69139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765996 0.0 14.0 0.0 423.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69139 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 423.31 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 423.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465831 CCMSLIB00013576791 43744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.765949 2.09287 8.0 0.0010070801 481.194 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43744 1 Advantame (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 481.195 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 481.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576791 CCMSLIB00016339579 30315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.765933 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30315 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 46043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.765933 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46043 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 45874 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.765933 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45874 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 30186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.765933 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30186 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 45609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.765933 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45609 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 45649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.765933 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45649 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 30207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.765933 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30207 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 30483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.765933 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30483 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 46240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.765933 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46240 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00005464408 35464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.765878 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35464 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00013641007 48162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765778 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48162 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 47954 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765778 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47954 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 86134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.765778 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86134 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 86140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.765778 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86140 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00005465336 15608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765725 0.0 13.0 0.0 405.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15608 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00016341882 18106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765683 5.27113 8.0 0.0029907227 567.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18106 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00005464408 40715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.765679 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40715 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00006581917 44052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76567 0.0 11.0 0.0 407.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44052 1 """3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 407.279 406.272 1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1""" MIHNUBCEFJLAGN-DMMBONCOSA-N 1 Positive GNPS-SCIEX-LIBRARY 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-DMMBONCOSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581917 CCMSLIB00012800642 69166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.765626 0.0 6.0 0.0 298.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69166 1 AKOS034828280 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 298.144 297.137 1 COc1cccc(CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1 InChI=1S/C18H19NO3/c1-22-14-7-4-5-12(9-14)10-17(21)19-18-15-8-3-2-6-13(15)11-16(18)20/h2-9,16,18,20H,10-11H2,1H3,(H,19,21)/t16-,18+/m0/s1 OHNKBYDEXSZJRK-FUHWJXTLSA-N 1 Positive MSNLIB-POSITIVE 298.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO3 OHNKBYDEXSZJRK-FUHWJXTLSA-N OHNKBYDEXSZJRK Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012800642 CCMSLIB00016354015 54775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.765626 0.0 6.0 0.0 254.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54775 1 Alanine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 254.102 253.095 1 p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1862 CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O InChI=1S/C12H15NO5/c1-7(11(15)16)13-10(12(17)18)6-8-2-4-9(14)5-3-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 254.102 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H15NO5 PSDIFPFBXWPVJN-UHFFFAOYSA-N PSDIFPFBXWPVJN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016354015 CCMSLIB00006452087 4788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.765619 96.74586 6.0 0.018005371 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4788 1 2,3-dihydro-1H-carbazol-4(9H)-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 186.11 185.084 1 O=C1C=2C=3C=CC=CC3NC2CCC1 InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 1 Positive BMDMS-NP 186.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H11NO DSXKDTZEIWTHRO-UHFFFAOYSA-N DSXKDTZEIWTHRO Organoheterocyclic compounds Indoles and derivatives Carbazoles Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006452087 CCMSLIB00012885509 52994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.765588 0.0 6.0 0.0 237.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52994 1 AKOS033458432 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 237.123 236.116 1 CC(C)C(C)(NC(=O)c1cnccc1)C(=O)O InChI=1S/C12H16N2O3/c1-8(2)12(3,11(16)17)14-10(15)9-5-4-6-13-7-9/h4-8H,1-3H3,(H,14,15)(H,16,17) OQQPUWXAPYXYNQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 237.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H16N2O3 OQQPUWXAPYXYNQ-UHFFFAOYSA-N OQQPUWXAPYXYNQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012885509 CCMSLIB00012885509 53020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.765588 0.0 6.0 0.0 237.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_53020 1 AKOS033458432 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 237.123 236.116 1 CC(C)C(C)(NC(=O)c1cnccc1)C(=O)O InChI=1S/C12H16N2O3/c1-8(2)12(3,11(16)17)14-10(15)9-5-4-6-13-7-9/h4-8H,1-3H3,(H,14,15)(H,16,17) OQQPUWXAPYXYNQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 237.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H16N2O3 OQQPUWXAPYXYNQ-UHFFFAOYSA-N OQQPUWXAPYXYNQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012885509 CCMSLIB00012885509 52998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.765588 0.0 6.0 0.0 237.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52998 1 AKOS033458432 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 237.123 236.116 1 CC(C)C(C)(NC(=O)c1cnccc1)C(=O)O InChI=1S/C12H16N2O3/c1-8(2)12(3,11(16)17)14-10(15)9-5-4-6-13-7-9/h4-8H,1-3H3,(H,14,15)(H,16,17) OQQPUWXAPYXYNQ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 237.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H16N2O3 OQQPUWXAPYXYNQ-UHFFFAOYSA-N OQQPUWXAPYXYNQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012885509 CCMSLIB00005435532 8081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76558 2.31871 9.0 0.0010070801 434.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8081 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00016211594 72899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.765517 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72899 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00004704781 66447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.765415 2.47248 15.0 0.0010070801 407.315 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66447 1 Methyl Deoxycholate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF013718 [M+H]+ 407.316 0.0 1 COC(=O)CCC(C)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15?,16-,17-,18?,19?,20?,21?,22+,24+,25-/m1/s1 3 positive MONA 407.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O4 ZHUOOEGSSFNTNP-HWAYZWBCSA-N ZHUOOEGSSFNTNP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004704781 CCMSLIB00006114412 81820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.765412 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81820 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582682 79803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.765402 2.00881 10.0 0.0010070801 501.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79803 1 Gln-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 501.332 536.346 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 501.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-MWHBGDEASA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582682 CCMSLIB00005766805 23094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.765386 3.33134 7.0 0.0010070801 302.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23094 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00012434972 84738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.765376 1.55448 6.0 0.0009765625 628.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84738 1 Neohesperidin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 628.224 610.19 1 COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 ARGKVCXINMKCAZ-UZRWAPQLSA-N 1 Positive MSNLIB-POSITIVE 628.224 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 ARGKVCXINMKCAZ-UZRWAPQLSA-N ARGKVCXINMKCAZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012434972 CCMSLIB00013028382 48588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.765365 2.07541 10.0 0.0010070801 485.244 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48588 1 kanamycin ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 485.245 484.238 1 NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 SBUJHOSQTJFQJX-NOAMYHISSA-N 1 Positive MSNLIB-POSITIVE 485.245 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H36N4O11 SBUJHOSQTJFQJX-NOAMYHISSA-N SBUJHOSQTJFQJX Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides|Polyols Amino cyclitols|Aminoglycosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013028382 CCMSLIB00016211594 87164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.765359 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87164 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432538 18023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765323 2.07066 11.0 0.0010070801 486.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18023 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432538 CCMSLIB00011432538 18039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765323 2.07066 11.0 0.0010070801 486.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18039 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432538 CCMSLIB00011432467 9793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.7653 0.0 6.0 0.0 449.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9793 1 1,3-diaminopropane-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 449.374 448.366 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O3/c1-17(5-8-24(32)29-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,30-31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1 1 Positive BILELIB19 449.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O3 CKINLYUESGTGNK-KYNCMJSCSA-N CKINLYUESGTGNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432467 CCMSLIB00016341775 35830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765297 1.96378 8.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35830 1 Dopamine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.368 527.361 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1454 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-20-10-12-29(4)19(15-20)16-25(32)27-22-8-7-21(18(3)6-9-26(33)34)30(22,5)13-11-23(27)29/h17-25,27,31-32H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 YONLLRSOPWDTIX-CCEQHBSDSA-N YONLLRSOPWDTIX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341775 CCMSLIB00006584503 26000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765262 0.0 14.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26000 1 Pro-gMCA ESI qToF Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-23(32)30-14-4-5-22(30)27(35)36)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,4-15H2,1-3H3,(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 TVPOLIFUNGGLJS-HULNNQTKSA-N TVPOLIFUNGGLJS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584503 CCMSLIB00011436162 39626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765254 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39626 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 39947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765254 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39947 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00011436162 39915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765254 0.0 7.0 0.0 348.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_39915 1 amylamine-C18:3 ESI Orbitrap Commercial Dorrestein Ipsita M+H 348.326 347.319 1 O=C(NCCCCC)CCCCC=CCC=CCC=CCCCCC InChI=1S/C23H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13,15-16H,3-8,11,14,17-22H2,1-2H3,(H,24,25) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 348.326 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H41NO NERBLHCSUICFPD-UHFFFAOYSA-N NERBLHCSUICFPD Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011436162 CCMSLIB00006582286 4595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765209 29.4207 18.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4595 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00006582286 4563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765209 29.4207 18.0 0.015014648 510.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4563 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00003140100 4949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.765147 0.0 6.0 0.0 217.143 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4949 1 Spectral Match to Sebacic acid monomethyl ester from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 217.143 0.0 1 818882 3 Positive GNPS-NIST14-MATCHES 217.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140100 CCMSLIB00005465339 43928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.765119 0.0 13.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43928 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00011432574 22966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.765102 0.0 13.0 0.0 589.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22966 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00006582282 32472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.765007 38.3063 17.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32472 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00016341671 25849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.764992 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25849 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 25879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.764992 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25879 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 25891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.764992 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25891 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00006582761 31487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.764988 0.0 10.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31487 1 Ala-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23-,24+,26-,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-GEXUUMCBSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582761 CCMSLIB00012407082 60522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.764936 35.76802 7.0 0.010986328 307.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60522 1 N-mesityl-6-(1H-pyrazol-1-yl)nicotinamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 307.155 306.148 1 Cc1cc(C)c(NC(=O)c2cnc(-n3cccn3)cc2)c(C)c1 InChI=1S/C18H18N4O/c1-12-9-13(2)17(14(3)10-12)21-18(23)15-5-6-16(19-11-15)22-8-4-7-20-22/h4-11H,1-3H3,(H,21,23) OAHMEKRDXFTEAY-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 307.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H18N4O OAHMEKRDXFTEAY-UHFFFAOYSA-N OAHMEKRDXFTEAY Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012407082 CCMSLIB00012407082 60511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.764936 35.76802 7.0 0.010986328 307.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60511 1 N-mesityl-6-(1H-pyrazol-1-yl)nicotinamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 307.155 306.148 1 Cc1cc(C)c(NC(=O)c2cnc(-n3cccn3)cc2)c(C)c1 InChI=1S/C18H18N4O/c1-12-9-13(2)17(14(3)10-12)21-18(23)15-5-6-16(19-11-15)22-8-4-7-20-22/h4-11H,1-3H3,(H,21,23) OAHMEKRDXFTEAY-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 307.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H18N4O OAHMEKRDXFTEAY-UHFFFAOYSA-N OAHMEKRDXFTEAY Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012407082 CCMSLIB00011432559 16390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.764858 1.79713 9.0 0.0010375977 577.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16390 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432559 CCMSLIB00016350949 57412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.764763 0.0 9.0 0.0 362.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57412 1 Phenylalanine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 362.305 361.298 1 Tetradecanal_Amine_batch1_P1_B5.mzML:scan:266 CCCCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-24-22(23(25)26)20-21-17-14-13-15-18-21/h13-15,17-18,22,24H,2-12,16,19-20H2,1H3,(H,25,26) 1 Positive GNPS-ALKYLAMINES-LIBRARY 362.305 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H39NO2 WKTFPCORPQQWLL-UHFFFAOYSA-N WKTFPCORPQQWLL mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350949 CCMSLIB00005464804 38236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.76475 2.58711 13.0 0.0010070801 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38236 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 389.269 388.261 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)/C=C/C(O)=O """InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O4 MEFHLJCGADQRRZ-NLMWUSBQSA-N MEFHLJCGADQRRZ Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464804 CCMSLIB00006582175 56153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76472 0.0 9.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56153 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582175 CCMSLIB00006582175 56024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76472 0.0 9.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56024 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582175 CCMSLIB00006582175 55971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76472 0.0 9.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55971 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582175 CCMSLIB00005465223 70311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.764693 2.10531 12.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70311 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00016211664 41766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.764636 31.6535 9.0 0.015014648 474.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41766 1 Deoxycholic-acid_3,5-Diamino-1,2,4-triazole [CCS=205.2210693359375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 474.344 473.336 1 C[C@H](CCC(=O)Nc1n[nH]c(N)n1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C26H43N5O3/c1-14(4-9-22(34)28-24-29-23(27)30-31-24)18-7-8-19-17-6-5-15-12-16(32)10-11-25(15,2)20(17)13-21(33)26(18,19)3/h14-21,32-33H,4-13H2,1-3H3,(H4,27,28,29,30,31,34)/t14-,15-,16-,17+,18-,19+,20+,21+,25+,26-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 474.344 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43N5O3 HKUJGKVAMRHZGR-CGSCHUSASA-N HKUJGKVAMRHZGR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211664 CCMSLIB00011432512 13190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.764512 4.10758 6.0 0.0020141602 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13190 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 490.352 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432512 CCMSLIB00011429920 35554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.76449 0.0 16.0 0.0 501.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35554 1 (((7b)-7-hydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 501.336 483.302 1 O=S(O)(CCNC(CC[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@@H](O)CC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)=O)=O InChI=1S/C26H45NO5S/c1-17(7-10-23(29)27-14-15-33(30,31)32)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-5-4-6-18(25)16-22(24)28/h17-22,24,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18?,19?,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BILELIB19 501.336 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S FQXGAETVDKJVFL-OBZSTJAVSA-N FQXGAETVDKJVFL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429920 CCMSLIB00011432462 26051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.764439 0.0 15.0 0.0 493.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26051 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00005464594 67838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.764429 2.34044 12.0 0.0010070801 430.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67838 1 GLYCOCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 430.295 465.309 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 1 Positive GNPS-MSMLS 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464594 CCMSLIB00005465119 31541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.76442 0.0 11.0 0.0 466.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31541 1 """((4R)-4-((3R,5S,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 466.316 465.309 1 C[C@H](CCC(NCC(O)=O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1""" 1 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465119 CCMSLIB00016211713 5275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.764291 56.94496 6.0 0.018005371 316.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5275 1 1-adamantanecarboxylic-acid_D-isoleucine [CCS=183.58090209960938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.189 293.199 1 CC[C@@H](C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O InChI=1S/C17H27NO3/c1-3-10(2)14(15(19)20)18-16(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,21)(H,19,20)/t10-,11?,12?,13?,14-,17?/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 316.189 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 BXICSCMKJQFXMC-ZJWDHLRQSA-N BXICSCMKJQFXMC mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211713 CCMSLIB00016211713 82756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.764291 56.94496 6.0 0.018005371 316.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82756 1 1-adamantanecarboxylic-acid_D-isoleucine [CCS=183.58090209960938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.189 293.199 1 CC[C@@H](C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O InChI=1S/C17H27NO3/c1-3-10(2)14(15(19)20)18-16(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,21)(H,19,20)/t10-,11?,12?,13?,14-,17?/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 316.189 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 BXICSCMKJQFXMC-ZJWDHLRQSA-N BXICSCMKJQFXMC mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211713 CCMSLIB00016211713 65989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.764291 56.94496 6.0 0.018005371 316.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65989 1 1-adamantanecarboxylic-acid_D-isoleucine [CCS=183.58090209960938] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.189 293.199 1 CC[C@@H](C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O InChI=1S/C17H27NO3/c1-3-10(2)14(15(19)20)18-16(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,21)(H,19,20)/t10-,11?,12?,13?,14-,17?/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 316.189 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 BXICSCMKJQFXMC-ZJWDHLRQSA-N BXICSCMKJQFXMC mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211713 CCMSLIB00013641098 78842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.764258 0.0 7.0 0.0 402.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78842 1 3-hydroxyhexadecanoyl glutamic acid [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 402.285 401.278 1 CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C21H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(23)16-19(24)22-18(21(27)28)14-15-20(25)26/h17-18,23H,2-16H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t17?,18-/m0/s1""" """InChI=1S/C21H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(23)16-19(24)22-18(21(27)28)14-15-20(25)26/h17-18,23H,2-16H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t17?,18-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 402.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H39NO6 AQACJCDWHULJHK-ZVAWYAOSSA-N AQACJCDWHULJHK Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641098 CCMSLIB00011432462 79831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.764194 0.0 18.0 0.0 493.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79831 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00013641423 46417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.764172 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46417 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 30576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.764172 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30576 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00006582300 80905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.764162 0.0 10.0 0.0 428.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80905 1 Ala-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-ZNFFIOPCSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582300 CCMSLIB00012287629 68971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.764107 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68971 1 tryptamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 161.107 160.1 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012287629 CCMSLIB00012287629 30681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.764107 0.0 6.0 0.0 161.107 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30681 1 tryptamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 161.107 160.1 1 NCCc1c[nH]c2ccccc12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 161.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N APJYDQYYACXCRM Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012287629 CCMSLIB00011432496 2940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.764095 1.82044 13.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2940 1 N-acetyl-cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 536.442 518.408 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCNC(C)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H54N2O4/c1-20(8-11-28(37)33-17-7-5-6-16-32-21(2)34)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(35)18-22(30)19-27(29)36/h20,22-27,29,35-36H,5-19H2,1-4H3,(H,32,34)(H,33,37)/t20-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H54N2O4 DDPWULUXEIJJJT-GNMLMGFWSA-N DDPWULUXEIJJJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432496 CCMSLIB00011432496 2953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.764095 1.82044 13.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2953 1 N-acetyl-cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 536.442 518.408 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCNC(C)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H54N2O4/c1-20(8-11-28(37)33-17-7-5-6-16-32-21(2)34)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(35)18-22(30)19-27(29)36/h20,22-27,29,35-36H,5-19H2,1-4H3,(H,32,34)(H,33,37)/t20-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H54N2O4 DDPWULUXEIJJJT-GNMLMGFWSA-N DDPWULUXEIJJJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432496 CCMSLIB00011432496 2910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.764095 1.82044 13.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2910 1 N-acetyl-cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 536.442 518.408 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCNC(C)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H54N2O4/c1-20(8-11-28(37)33-17-7-5-6-16-32-21(2)34)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(35)18-22(30)19-27(29)36/h20,22-27,29,35-36H,5-19H2,1-4H3,(H,32,34)(H,33,37)/t20-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H54N2O4 DDPWULUXEIJJJT-GNMLMGFWSA-N DDPWULUXEIJJJT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432496 CCMSLIB00013641007 55650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.764007 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55650 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 44888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.764007 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44888 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 44882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.764007 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44882 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 55465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.764007 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55465 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00005464716 34812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.764005 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34812 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00005738677 58593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763911 0.0 12.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58593 1 Massbank:RP007903 5?-Cholanic Acid-3?-ol-6-one|5alpha-CHOLANIC ACID-3alpha-OL-6-ONE|4-(3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid ESI qTof Isolated Massbank Massbank M+H 391.284 0.0 1 2393-61-5 CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C 1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive MASSBANK 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 JWZBXKZZDYMDCJ-UHFFFAOYSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738677 CCMSLIB00006582603 33186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763864 1.86497 9.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33186 1 Phe-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30-,32-,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-WYMRJZDASA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582603 CCMSLIB00006582428 21944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.76378 3.59466 6.0 0.001953125 543.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21944 1 Gln-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 543.34 520.351 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O6/c1-16(4-9-26(35)31-23(27(36)37)7-8-25(30)34)19-5-6-20-18-15-24(33)22-14-17(32)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 543.34 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O6 RREHMGJXGBNQTM-HUXYLRTPSA-N RREHMGJXGBNQTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582428 CCMSLIB00011432456 79841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763777 0.0 22.0 0.0 465.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79841 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00011434806 75131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763765 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75131 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 75636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763765 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75636 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 75925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763765 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75925 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 75775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763765 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75775 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 75612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763765 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75612 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 75418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763765 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75418 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 75710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763765 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75710 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 75264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763765 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75264 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 75173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763765 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75173 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 75687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763765 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75687 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 75422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763765 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75422 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 75776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763765 0.0 7.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75776 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00013641007 50401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.763755 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50401 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 80355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763755 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80355 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 80358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763755 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80358 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 50399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.763755 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50399 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016350560 34641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.763751 0.0 6.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34641 1 GABA_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 252.123 251.116 1 Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1322 O=C(O)CCCNC(Cc1ccccc1)C(=O)O InChI=1S/C13H17NO4/c15-12(16)7-4-8-14-11(13(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 HHPVLEPTDWRGIN-UHFFFAOYSA-N HHPVLEPTDWRGIN Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350560 CCMSLIB00016350560 34239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.763751 0.0 6.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34239 1 GABA_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 252.123 251.116 1 Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1322 O=C(O)CCCNC(Cc1ccccc1)C(=O)O InChI=1S/C13H17NO4/c15-12(16)7-4-8-14-11(13(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 HHPVLEPTDWRGIN-UHFFFAOYSA-N HHPVLEPTDWRGIN Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350560 CCMSLIB00013940615 12675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763732 3.82575 7.0 0.0010070801 263.236 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12675 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00016347745 34975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763652 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34975 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00011434792 73961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76362 0.0 7.0 0.0 230.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73961 1 spermidine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 230.223 229.215 1 CCCCC(NCCCCNCCCN)=O InChI=1S/C12H27N3O/c1-2-3-7-12(16)15-11-5-4-9-14-10-6-8-13/h14H,2-11,13H2,1H3,(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 230.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H27N3O ZHKPJQRMBLDGHI-UHFFFAOYSA-N ZHKPJQRMBLDGHI Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434792 CCMSLIB00011434792 74404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76362 0.0 7.0 0.0 230.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74404 1 spermidine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 230.223 229.215 1 CCCCC(NCCCCNCCCN)=O InChI=1S/C12H27N3O/c1-2-3-7-12(16)15-11-5-4-9-14-10-6-8-13/h14H,2-11,13H2,1H3,(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 230.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H27N3O ZHKPJQRMBLDGHI-UHFFFAOYSA-N ZHKPJQRMBLDGHI Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434792 CCMSLIB00011434792 52346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.76362 0.0 7.0 0.0 230.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52346 1 spermidine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 230.223 229.215 1 CCCCC(NCCCCNCCCN)=O InChI=1S/C12H27N3O/c1-2-3-7-12(16)15-11-5-4-9-14-10-6-8-13/h14H,2-11,13H2,1H3,(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 230.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H27N3O ZHKPJQRMBLDGHI-UHFFFAOYSA-N ZHKPJQRMBLDGHI Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434792 CCMSLIB00011434792 73790 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76362 0.0 7.0 0.0 230.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73790 1 spermidine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 230.223 229.215 1 CCCCC(NCCCCNCCCN)=O InChI=1S/C12H27N3O/c1-2-3-7-12(16)15-11-5-4-9-14-10-6-8-13/h14H,2-11,13H2,1H3,(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 230.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H27N3O ZHKPJQRMBLDGHI-UHFFFAOYSA-N ZHKPJQRMBLDGHI Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434792 CCMSLIB00011434792 51990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.76362 0.0 7.0 0.0 230.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51990 1 spermidine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 230.223 229.215 1 CCCCC(NCCCCNCCCN)=O InChI=1S/C12H27N3O/c1-2-3-7-12(16)15-11-5-4-9-14-10-6-8-13/h14H,2-11,13H2,1H3,(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 230.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H27N3O ZHKPJQRMBLDGHI-UHFFFAOYSA-N ZHKPJQRMBLDGHI Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434792 CCMSLIB00011434792 52083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.76362 0.0 7.0 0.0 230.223 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52083 1 spermidine-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 230.223 229.215 1 CCCCC(NCCCCNCCCN)=O InChI=1S/C12H27N3O/c1-2-3-7-12(16)15-11-5-4-9-14-10-6-8-13/h14H,2-11,13H2,1H3,(H,15,16) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 230.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H27N3O ZHKPJQRMBLDGHI-UHFFFAOYSA-N ZHKPJQRMBLDGHI Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434792 CCMSLIB00016341866 2242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763581 0.0 13.0 0.0 502.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2242 1 Histamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 502.364 501.357 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1171 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47N3O4/c1-17(4-7-26(35)36)21-5-6-22-27-23(14-25(34)29(21,22)3)28(2)10-8-19(12-18(28)13-24(27)33)31-11-9-20-15-30-16-32-20/h15-19,21-25,27,31,33-34H,4-14H2,1-3H3,(H,30,32)(H,35,36)/t17-,18+,19?,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 502.364 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O4 LZHVBRBRMNHYKX-WOJFTJRQSA-N LZHVBRBRMNHYKX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341866 CCMSLIB00011432740 85496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763531 0.0 8.0 0.0 503.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85496 1 Lys-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 503.384 520.388 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 503.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O5 LJAIXMQYBNEUSB-HXINMKBCSA-N LJAIXMQYBNEUSB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432740 CCMSLIB00005465223 70312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763519 2.10531 11.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70312 1 """((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 478.353 477.345 1 [H][C@@]12[C@@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CC(C)(C)C(NCC(O)=O)=O)C """InChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1""" 1 Positive BILELIB19 478.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO5 HQPHGZUTNNVZLH-BOWXQMHNSA-N HQPHGZUTNNVZLH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465223 CCMSLIB00005464535 58469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763516 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58469 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00011432531 22094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763502 1.93621 12.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22094 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432531 CCMSLIB00011432531 22080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763502 1.93621 12.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22080 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432531 CCMSLIB00003140107 24353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763481 10.55822 7.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24353 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 24347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763481 10.55822 7.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24347 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003139006 22032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763459 0.0 12.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22032 1 Spectral Match to 12-Ketodeoxycholic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 391.284 390.277 1 5130290 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139006 CCMSLIB00012281747 16588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.763446 0.0 7.0 0.0 1034.55 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16588 1 Tomatine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 1034.55 1033.55 1 C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 REJLGAUYTKNVJM-SGXCCWNXSA-N 1 Positive MSNLIB-POSITIVE 1034.55 UPDATE-SINGLE-ANNOTATED-GOLD Gold C50H83NO21 REJLGAUYTKNVJM-SGXCCWNXSA-N REJLGAUYTKNVJM Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012281747 CCMSLIB00005465100 33062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763435 0.0 11.0 0.0 432.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33062 1 """((4R)-4-((3R,5R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 432.31 449.314 1 [H][C@@]1(CC[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3C[C@@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(NCC(O)=O)=O)C """InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22-,25+,26-/m1/s1""" 1 Positive BILELIB19 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-LAMMBKDISA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465100 CCMSLIB00013576350 34319 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763396 0.98701 6.0 0.0009765625 989.419 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34319 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00006582725 19294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.76339 2.05379 12.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19294 1 Val-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-BGEKDWHLSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582725 CCMSLIB00011432554 22130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763389 3.74134 9.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22130 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432554 CCMSLIB00005465336 79021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763336 0.0 14.0 0.0 405.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79021 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00016340262 15277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763332 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15277 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 15298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763332 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15298 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 14991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763332 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_14991 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 83426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763332 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83426 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 83258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763332 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83258 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00016340262 83439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763332 3.22117 7.0 0.0009765625 303.171 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83439 1 Candidate Tryptophan-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 303.17 303.17 0 CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 303.17 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340262 CCMSLIB00003136765 73897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763331 3.55528 11.0 0.0010070801 283.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73897 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00006582295 67885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763317 4.10758 13.0 0.0020141602 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67885 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582295 CCMSLIB00005465139 22108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763314 0.0 13.0 0.0 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22108 1 """(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.268 406.272 1 O[C@H]1CC[C@@]2(C)[C@H](C[C@H](O)[C@]([C@H]3[C@@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC3)([H])[C@@H]2CC4=O)C1 """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.268 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-BENKZWDNSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465139 CCMSLIB00006582016 33182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763299 1.95646 6.0 0.0010375977 530.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33182 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 530.345 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 530.345 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582016 CCMSLIB00016211594 44157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.763293 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44157 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341908 4502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763286 3.60716 8.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4502 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 4483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763286 3.60716 8.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4483 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 4539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763286 3.60716 8.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4539 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00006582526 56208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763263 0.0 8.0 0.0 456.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56208 1 Val-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 456.347 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 456.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582526 CCMSLIB00006582526 56140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.763263 0.0 8.0 0.0 456.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56140 1 Val-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 456.347 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 456.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-IWUXNVBNSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582526 CCMSLIB00005464408 58488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763238 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_58488 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00006582516 41771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.763167 2.1973 8.0 0.0010070801 458.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41771 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 458.326 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 458.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582516 CCMSLIB00013641423 73609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.763033 0.0 6.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73609 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00011432534 56683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.762916 0.0 19.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56683 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 55944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.762916 0.0 19.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55944 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 56101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.762916 0.0 19.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56101 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 56795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.762916 0.0 19.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56795 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 56787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.762916 0.0 19.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56787 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 56088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.762916 0.0 19.0 0.0 539.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56088 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00006582582 56 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.762907 1.86252 11.0 0.0009765625 524.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56 1 Asp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25-,27-,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-NXCFNSSMSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582582 CCMSLIB00010113456 32923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.762834 3.71334 8.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32923 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00016211594 55953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.762779 3.72374 8.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55953 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013576291 37266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.762775 3.35369 9.0 0.0010070801 300.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37266 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00016211594 84641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.762721 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_84641 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00012434972 65103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.762667 0.0 7.0 0.0 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65103 1 Neohesperidin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 628.224 610.19 1 COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 ARGKVCXINMKCAZ-UZRWAPQLSA-N 1 Positive MSNLIB-POSITIVE 628.224 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 ARGKVCXINMKCAZ-UZRWAPQLSA-N ARGKVCXINMKCAZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012434972 CCMSLIB00016211594 35523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.762557 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35523 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432536 18019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.762557 1.93621 13.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18019 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432536 CCMSLIB00011432536 18035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.762557 1.93621 13.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18035 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432536 CCMSLIB00012079083 72406 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.762516 2.10531 14.0 0.0010070801 478.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72406 1 gamma-aminobutyrodeoxycholic acid (GABA-DCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079083 CCMSLIB00006581996 16336 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.762495 3.61466 15.0 0.001953125 540.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16336 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00005883993 39825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.762484 0.0 6.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39825 1 GALACTITOL - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1 608-66-2 OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- 1 Positive GNPS-LIBRARY 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-GUCUJZIJSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883993 CCMSLIB00016211594 78569 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.762467 3.72374 7.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78569 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 58515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.762467 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58515 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582295 32396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.762444 2.05379 11.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32396 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582295 CCMSLIB00016211594 35187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.762426 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35187 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 55842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.762426 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55842 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 55057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.762391 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55057 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006583866 67865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.762389 4.12454 11.0 0.0020141602 488.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67865 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583866 CCMSLIB00016211664 3363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.762381 31.6535 7.0 0.015014648 474.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3363 1 Deoxycholic-acid_3,5-Diamino-1,2,4-triazole [CCS=205.2210693359375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 474.344 473.336 1 C[C@H](CCC(=O)Nc1n[nH]c(N)n1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C26H43N5O3/c1-14(4-9-22(34)28-24-29-23(27)30-31-24)18-7-8-19-17-6-5-15-12-16(32)10-11-25(15,2)20(17)13-21(33)26(18,19)3/h14-21,32-33H,4-13H2,1-3H3,(H4,27,28,29,30,31,34)/t14-,15-,16-,17+,18-,19+,20+,21+,25+,26-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 474.344 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43N5O3 HKUJGKVAMRHZGR-CGSCHUSASA-N HKUJGKVAMRHZGR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211664 CCMSLIB00011432572 18054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.762372 0.0 11.0 0.0 536.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18054 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 536.337 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 536.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432572 CCMSLIB00006581974 60281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.762142 2.09663 15.0 0.0010070801 480.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60281 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00006581974 60295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.762142 2.09663 15.0 0.0010070801 480.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60295 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00006581974 60288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.762142 2.09663 15.0 0.0010070801 480.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60288 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00006581974 60302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.762142 2.09663 15.0 0.0010070801 480.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60302 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581974 CCMSLIB00006679326 25067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.762086 5.75159 6.0 0.0010070801 175.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25067 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00006582669 67851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.762026 0.0 12.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67851 1 Ala-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@@H](C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-GQLADQBGSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582669 CCMSLIB00016341812 85415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761968 5.58608 9.0 0.0029907227 535.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85415 1 Tryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 535.388 534.382 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1508 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O3/c1-21(8-11-31(38)39)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-30(32)37)35-17-14-22-20-36-29-7-5-4-6-25(22)29/h4-7,20-21,23-24,26-28,30,32,35-37H,8-19H2,1-3H3,(H,38,39)/t21-,23+,24?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 535.388 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O3 RTMDAGNQLZXLOG-WTNCGTJQSA-N RTMDAGNQLZXLOG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341812 CCMSLIB00006402335 41244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.761958 3.41175 6.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41244 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402335 CCMSLIB00006584994 6860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761912 2.03719 11.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6860 1 Thr-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584994 CCMSLIB00006583982 32404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761911 2.05886 12.0 0.0009765625 474.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32404 1 Thr-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 474.321 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 474.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583982 CCMSLIB00013576291 66683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761834 0.0 8.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66683 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582790 48704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76183 0.0 7.0 0.0 538.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48704 1 Phe-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29-,30+,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-JXDPPCMWSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582790 CCMSLIB00005435537 16826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.761826 2.4308 10.0 0.0010070801 414.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16826 1 glycoursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 414.3 449.314 1 64480-66-6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435537 CCMSLIB00006114412 57381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.761795 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57381 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006583806 67897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.76179 1.99293 15.0 0.0010070801 505.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67897 1 Asn-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.327 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 505.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583806 CCMSLIB00016211594 8611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.761789 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8611 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 55074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761789 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55074 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582429 79183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761787 1.86958 11.0 0.0009765625 522.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79183 1 Glu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-25(33)30-23(27(36)37)7-9-26(34)35)19-5-6-20-18-15-24(32)22-14-17(31)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 XAOYWKYKYAAHMJ-HUXYLRTPSA-N XAOYWKYKYAAHMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582429 CCMSLIB00006581978 16385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.761761 1.86603 18.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16385 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581978 CCMSLIB00005465831 36714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761712 2.37906 13.0 0.0010070801 423.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36714 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 423.31 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 423.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465831 CCMSLIB00016211594 44656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.761682 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44656 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006583868 31770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.7616 0.0 6.0 0.0 528.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31770 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M+Na 528.33 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 528.33 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583868 CCMSLIB00006583868 14519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.7616 0.0 6.0 0.0 528.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14519 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M+Na 528.33 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 528.33 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583868 CCMSLIB00006583868 63839 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.7616 0.0 6.0 0.0 528.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63839 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M+Na 528.33 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 528.33 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583868 CCMSLIB00006582411 21946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.761597 4.02878 17.0 0.0019836426 492.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21946 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582411 CCMSLIB00003135413 7718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76159 3.23514 10.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7718 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00012079084 74207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.761561 0.0 9.0 0.0 478.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74207 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00016339579 81661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761492 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81661 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 81198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761492 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81198 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 87924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.761492 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87924 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 81362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761492 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81362 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 81184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761492 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81184 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 88031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.761492 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88031 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 88161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.761492 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88161 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 87905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.761492 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87905 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 81274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761492 3.99722 6.0 0.0009918213 248.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81274 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00011429918 71702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.761452 0.0 10.0 0.0 466.298 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71702 1 (((7b)-7-hydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M-H2O+H 466.298 483.302 1 O=S(O)(CCNC(CC[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@@H](O)CC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)=O)=O InChI=1S/C26H45NO5S/c1-17(7-10-23(29)27-14-15-33(30,31)32)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-5-4-6-18(25)16-22(24)28/h17-22,24,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18?,19?,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BILELIB19 466.298 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S FQXGAETVDKJVFL-OBZSTJAVSA-N FQXGAETVDKJVFL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429918 CCMSLIB00012079088 78694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76144 1.96378 9.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78694 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00012870525 75852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.76143 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75852 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 75759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.76143 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75759 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 75561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.76143 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75561 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 75386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.76143 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75386 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 75787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.76143 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75787 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00012870525 75446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.76143 0.0 6.0 0.0 226.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75446 1 2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 226.144 225.136 1 CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O InChI=1S/C12H19NO3/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16) NDNGILAHKUDFSW-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 226.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H19NO3 NDNGILAHKUDFSW-UHFFFAOYSA-N NDNGILAHKUDFSW Small peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012870525 CCMSLIB00016211664 9775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.761357 0.0 6.0 0.0 474.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9775 1 Deoxycholic-acid_3,5-Diamino-1,2,4-triazole [CCS=205.2210693359375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 474.344 473.336 1 C[C@H](CCC(=O)Nc1n[nH]c(N)n1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C26H43N5O3/c1-14(4-9-22(34)28-24-29-23(27)30-31-24)18-7-8-19-17-6-5-15-12-16(32)10-11-25(15,2)20(17)13-21(33)26(18,19)3/h14-21,32-33H,4-13H2,1-3H3,(H4,27,28,29,30,31,34)/t14-,15-,16-,17+,18-,19+,20+,21+,25+,26-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 474.344 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43N5O3 HKUJGKVAMRHZGR-CGSCHUSASA-N HKUJGKVAMRHZGR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211664 CCMSLIB00006584134 61834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761332 0.0 10.0 0.0 472.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61834 1 Asp-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 472.306 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 2 Positive BILELIB19 472.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-OJDXPLIOSA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584134 CCMSLIB00005465566 25491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761283 1.97341 7.0 0.0010070801 510.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25491 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 510.324 527.328 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCC(C)(C)S(=O)(O)=O)=O)C """InChI=1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 510.324 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H49NO6S UXAHTIGXQXJADE-VHDFTFQCSA-N UXAHTIGXQXJADE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465566 CCMSLIB00016211594 57627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.761265 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_57627 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013015818 60013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761179 0.0 8.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60013 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00011432755 19961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.761152 0.0 12.0 0.0 557.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19961 1 Phe-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 557.395 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 557.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432755 CCMSLIB00016341964 6834 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761088 1.98487 11.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6834 1 Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 507.379 506.372 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1210 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-23(27(35)36)5-4-14-30/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-14-4-5-23(30)27(35)36/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 507.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O5 LYEFTVSZVGCECN-PRGAIKFVSA-N LYEFTVSZVGCECN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341964 CCMSLIB00016341964 6898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761088 1.98487 11.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6898 1 Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 507.379 506.372 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1210 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-23(27(35)36)5-4-14-30/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-14-4-5-23(30)27(35)36/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 507.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O5 LYEFTVSZVGCECN-PRGAIKFVSA-N LYEFTVSZVGCECN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341964 CCMSLIB00005464788 5732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.761037 2.71262 12.0 0.0010070801 371.257 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5732 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.258 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 371.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464788 CCMSLIB00006582711 16317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.760992 1.88413 6.0 0.0009765625 518.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16317 1 Ser-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 518.309 495.32 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 518.309 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-ZMEXJDIVSA-N XTVBGIKVKTYPQN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582711 CCMSLIB00006584080 6837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.760965 0.0 9.0 0.0 454.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6837 1 Pro-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 454.332 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 454.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584080 CCMSLIB00006114412 81141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.760917 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81141 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016341749 785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.760876 1.98891 12.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_785 1 Proline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 506.348 505.34 1 3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1261 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47NO6/c1-16(6-9-25(33)34)19-7-8-20-26-21(15-24(32)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)31)30-12-4-5-22(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 506.348 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO6 IZRXKIORXYZUPA-DCUKCSHJSA-N IZRXKIORXYZUPA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341749 CCMSLIB00005464535 3662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.760859 0.0 8.0 0.0 370.052 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3662 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 370.052 347.063 1 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1 Positive GNPS-MSMLS 370.052 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464535 CCMSLIB00016357567 19408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.760818 1.93803 6.0 0.0010375977 535.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19408 1 Serotonin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 535.389 534.382 1 Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1722 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O3/c1-21(4-11-32(38)39)28-8-9-29-26-7-5-23-18-24(12-15-33(23,2)30(26)13-16-34(28,29)3)35-17-14-22-20-36-31-10-6-25(37)19-27(22)31/h6,10,19-21,23-24,26,28-30,35-37H,4-5,7-9,11-18H2,1-3H3,(H,38,39)/t21-,23-,24?,26+,28-,29+,30+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 535.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O3 VBZKPYODEYOBFM-JQCQZCKOSA-N VBZKPYODEYOBFM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357567 CCMSLIB00005435515 79637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.76072 0.0 14.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79637 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435515 CCMSLIB00010011395 20781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.76071 0.0 9.0 0.0 371.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20781 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00010011395 81317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.76071 0.0 9.0 0.0 371.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81317 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00005464711 60194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.760662 0.0 12.0 0.0 343.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60194 1 """(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 343.263 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C[C@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-21(26)27)16-4-5-17-15-12-20(25)19-11-14(24)6-8-23(19,3)18(15)7-9-22(16,17)2/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15+,16-,17+,18+,19+,20+,22-,23-/m1/s1""" 1 Positive BILELIB19 343.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 ZBAVIUQLFUYWMT-NNUWNQTCSA-N ZBAVIUQLFUYWMT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464711 CCMSLIB00016341908 32529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.760642 1.85824 7.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32529 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 32480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.760642 1.85824 7.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32480 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 32498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.760642 1.85824 7.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32498 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00006582295 434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.760613 2.05379 14.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_434 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582295 CCMSLIB00016211594 57104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.760539 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57104 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013641007 37200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.760515 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37200 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00006431190 25806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.760493 16.54206 6.0 0.0079956055 483.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25806 1 (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(pyridin-2-ylmethyl)pentanamide ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 483.35 482.351 1 O=C(NCC1=NC=CC=C1)CCC(C)C2CCC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C InChI=1S/C30H46N2O3/c1-19(7-12-28(35)32-18-21-6-4-5-15-31-21)24-10-11-25-23-9-8-20-16-22(33)13-14-29(20,2)26(23)17-27(34)30(24,25)3/h4-6,15,19-20,22-27,33-34H,7-14,16-18H2,1-3H3,(H,32,35) 1 Positive BMDMS-NP 483.35 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H46N2O3 MQDDJIPAADLFAB-UHFFFAOYSA-N MQDDJIPAADLFAB Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006431190 CCMSLIB00006114412 42052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.760486 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42052 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00011432465 16407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76043 1.87294 15.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16407 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432576 9172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.760219 3.66871 11.0 0.001953125 532.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9172 1 Cit-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 532.374 549.378 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NC(NCCC[C@@H](C(O)=O)N)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1 InChI=1S/C30H51N3O6/c1-17(6-9-25(36)33-28(39)32-14-4-5-23(31)27(37)38)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-24(26)35/h17-24,26,34-35H,4-16,31H2,1-3H3,(H,37,38)(H2,32,33,36,39)/t17-,18?,19-,20-,21+,22+,23+,24-,26+,29+,30-/m1/s1 1 Positive BILELIB19 532.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51N3O6 XPORNVNQXGCFIS-CGHINTFDSA-N XPORNVNQXGCFIS Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432576 CCMSLIB00005464463 55103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76019 0.0 6.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55103 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00005464463 55079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.76019 0.0 6.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55079 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00016341908 5062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.760184 1.85824 13.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5062 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 5124 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.760184 1.85824 13.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5124 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 5030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.760184 1.85824 13.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5030 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00013641007 52747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.760175 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52747 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 59650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.760175 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59650 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 59384 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.760175 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59384 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 52758 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.760175 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52758 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00003135494 36131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.760104 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36131 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 357.279 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135494 CCMSLIB00003135494 36327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.760104 0.0 14.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36327 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 357.279 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135494 CCMSLIB00016341861 11724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.760101 3.70003 10.0 0.0020141602 544.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11724 1 Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.363 543.356 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO6 DVLPJQOWUIXUGE-RHGDXWNWSA-N DVLPJQOWUIXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341861 CCMSLIB00016341861 11763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.760101 3.70003 10.0 0.0020141602 544.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11763 1 Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.363 543.356 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO6 DVLPJQOWUIXUGE-RHGDXWNWSA-N DVLPJQOWUIXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341861 CCMSLIB00006584729 85397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.760026 4.11614 11.0 0.0020141602 489.334 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85397 1 Asn-HDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 489.332 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-7-25(34)30-22(26(35)36)14-24(29)33)18-5-6-19-17-13-23(32)21-12-16(31)8-10-28(21,3)20(17)9-11-27(18,19)2/h15-23,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,27-,28-/m1/s1 2 Positive BILELIB19 489.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 XQJIILAERQSYBD-BPSWRIOVSA-N XQJIILAERQSYBD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584729 CCMSLIB00016211594 37473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.760006 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37473 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582247 79772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.759991 0.0 9.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79772 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582247 CCMSLIB00006582350 10931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.759918 3.51052 13.0 0.001953125 556.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10931 1 Tyr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-NVBOXNOUSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582350 CCMSLIB00013039108 14930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759891 2.39625 13.0 0.0010070801 420.275 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14930 1 dehydrocholic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+NH4]+ 420.274 402.241 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 OHXPGWPVLFPUSM-KLRNGDHRSA-N 1 Positive MSNLIB-POSITIVE 420.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H34O5 OHXPGWPVLFPUSM-KLRNGDHRSA-N OHXPGWPVLFPUSM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013039108 CCMSLIB00012079084 23211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759875 0.0 12.0 0.0 478.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23211 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00012079084 23218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759875 0.0 12.0 0.0 478.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23218 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00013641007 76020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.759857 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76020 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 76009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.759857 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_76009 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 75940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759857 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_75940 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 76158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759857 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76158 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00012316042 80322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.759838 0.0 6.0 0.0 358.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80322 1 Stearyldiethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 358.368 357.361 1 CCCCCCCCCCCCCCCCCCN(CCO)CCO InChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h24-25H,2-22H2,1H3 NDLNTMNRNCENRZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 358.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H47NO2 NDLNTMNRNCENRZ-UHFFFAOYSA-N NDLNTMNRNCENRZ Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012316042 CCMSLIB00005464777 79379 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759721 0.0 12.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79379 1 """(R)-4-((3R,4R,5S,7R,8S,9S,10R,13R,14S,17R)-3,4,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)[C@@H]4O)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18-,19-,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 AIHWGPJJINPTRP-GYNBETSRSA-N AIHWGPJJINPTRP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464777 CCMSLIB00006584316 37096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759703 2.03719 14.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37096 1 Thr-DCA ESI qToF Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584316 CCMSLIB00006582615 32197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759663 1.98103 11.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32197 1 Val-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-YLSLFLMOSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582615 CCMSLIB00006582615 32199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759663 1.98103 11.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32199 1 Val-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-YLSLFLMOSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582615 CCMSLIB00006582615 32210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759663 1.98103 11.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32210 1 Val-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-YLSLFLMOSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582615 CCMSLIB00006582615 32208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759663 1.98103 11.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32208 1 Val-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-YLSLFLMOSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582615 CCMSLIB00006582615 32206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759663 1.98103 11.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32206 1 Val-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-YLSLFLMOSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582615 CCMSLIB00006582615 32198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759663 1.98103 11.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32198 1 Val-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-YLSLFLMOSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582615 CCMSLIB00006582615 32202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759663 1.98103 11.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32202 1 Val-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-YLSLFLMOSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582615 CCMSLIB00006582615 32203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759663 1.98103 11.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32203 1 Val-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-YLSLFLMOSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582615 CCMSLIB00006582615 32205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759663 1.98103 11.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32205 1 Val-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-YLSLFLMOSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582615 CCMSLIB00013576461 51912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.759587 0.0 12.0 0.0 459.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51912 1 Advantame (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 459.212 458.205 1 COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 459.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H30N2O7 YTKBWWKAVMSYHE-OALUTQOASA-N YTKBWWKAVMSYHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576461 CCMSLIB00016211594 32376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.759558 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32376 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 77386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759558 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77386 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341890 838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.759558 3.81205 10.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_838 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00013641487 82636 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.759555 0.0 6.0 0.0 487.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82636 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00013641487 20778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.759555 0.0 6.0 0.0 487.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20778 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00013641487 20344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.759555 0.0 6.0 0.0 487.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20344 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00013641487 48572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.759555 0.0 6.0 0.0 487.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48572 1 3-hydroxyoctadecanoyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 487.353 486.346 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1""" """InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(32)21-28(33)31-27(29(34)35)20-23-22-30-26-19-16-15-18-25(23)26/h15-16,18-19,22,24,27,30,32H,2-14,17,20-21H2,1H3,(H,31,33)(H,34,35)/t24?,27-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 487.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H46N2O4 KWNHRRWPFAGADX-WKDCXCOVSA-N KWNHRRWPFAGADX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641487 CCMSLIB00016357566 33659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75944 1.93803 7.0 0.0010375977 535.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33659 1 Serotonin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 535.389 534.382 1 Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1553 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O3/c1-21(4-11-32(38)39)28-8-9-29-26-7-5-23-18-24(12-15-33(23,2)30(26)13-16-34(28,29)3)35-17-14-22-20-36-31-10-6-25(37)19-27(22)31/h6,10,19-21,23-24,26,28-30,35-37H,4-5,7-9,11-18H2,1-3H3,(H,38,39)/t21-,23-,24?,26+,28-,29+,30+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 535.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O3 VBZKPYODEYOBFM-JQCQZCKOSA-N VBZKPYODEYOBFM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357566 CCMSLIB00010113456 78679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759436 3.71334 8.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78679 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00016211594 4399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.759418 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4399 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341908 5490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759413 1.85824 7.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5490 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 5443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759413 1.85824 7.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5443 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 5371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.759413 1.85824 7.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5371 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00013641007 51566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.759395 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51566 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 79536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.759395 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79536 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 79547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.759395 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79547 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 51750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.759395 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51750 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 24127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.759313 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24127 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 24113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.759313 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24113 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 55254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.759313 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55254 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 55243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.759313 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55243 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016341804 14043 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.759296 2.02886 17.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14043 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 14056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.759296 2.02886 17.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14056 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 13969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.759296 2.02886 17.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13969 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00013641007 68581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.759255 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68581 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 68568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.759255 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68568 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 30001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.759255 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30001 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 30019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.759255 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30019 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016211594 86353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.759204 3.72374 7.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86353 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016350560 22011 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.759082 0.0 6.0 0.0 252.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22011 1 GABA_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 252.123 251.116 1 Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1322 O=C(O)CCCNC(Cc1ccccc1)C(=O)O InChI=1S/C13H17NO4/c15-12(16)7-4-8-14-11(13(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,15,16)(H,17,18) 1 Positive GNPS-ALKYLAMINES-LIBRARY 252.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H17NO4 HHPVLEPTDWRGIN-UHFFFAOYSA-N HHPVLEPTDWRGIN Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350560 CCMSLIB00011429897 39372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.759067 0.0 17.0 0.0 515.315 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39372 1 (((3a)-3-hydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 515.315 497.281 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]([C@]12C)CC[C@@]1([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O)=O)=O InChI=1S/C26H43NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1 1 Positive BILELIB19 515.315 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S JEOWFUUZGBIMSQ-BPNNUEQISA-N JEOWFUUZGBIMSQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429897 CCMSLIB00011429897 79656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.759067 0.0 17.0 0.0 515.315 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79656 1 (((3a)-3-hydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 515.315 497.281 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]([C@]12C)CC[C@@]1([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O)=O)=O InChI=1S/C26H43NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1 1 Positive BILELIB19 515.315 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S JEOWFUUZGBIMSQ-BPNNUEQISA-N JEOWFUUZGBIMSQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429897 CCMSLIB00005465512 48844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75903 5.17421 13.0 0.0020141602 389.267 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48844 1 """(4R)-4-((3R,5S,6S,7R,8R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 389.269 424.283 1 C[C@@H]([C@H]1CCC2[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17-,18+,20+,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O6 COCMFMBNEAMQMA-KRVSPHHKSA-N COCMFMBNEAMQMA Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465512 CCMSLIB00005464728 65517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758953 0.0 11.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65517 1 """methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 C[C@@H]([C@H]1CC[C@]2(O)[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-15(5-6-21(28)30-4)18-9-12-25(29)22-19(8-11-24(18,25)3)23(2)10-7-17(26)13-16(23)14-20(22)27/h15-20,22,26-27,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,22+,23+,24-,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 BBQNKFCDPDYHLC-SEYSDJQSSA-N BBQNKFCDPDYHLC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464728 CCMSLIB00005465339 42686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.758912 0.0 14.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42686 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00012312771 2880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.758881 0.0 9.0 0.0 432.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2880 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 432.311 449.314 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 GHCZAUBVMUEKKP-GYPHWSFCSA-N 1 Positive MSNLIB-POSITIVE 432.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012312771 CCMSLIB00011432456 35272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758862 2.16405 16.0 0.0010070801 465.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35272 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00005435532 55310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.758642 2.31871 9.0 0.0010070801 434.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55310 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00016357566 47258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758635 1.93803 7.0 0.0010375977 535.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47258 1 Serotonin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 535.389 534.382 1 Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1553 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O3/c1-21(4-11-32(38)39)28-8-9-29-26-7-5-23-18-24(12-15-33(23,2)30(26)13-16-34(28,29)3)35-17-14-22-20-36-31-10-6-25(37)19-27(22)31/h6,10,19-21,23-24,26,28-30,35-37H,4-5,7-9,11-18H2,1-3H3,(H,38,39)/t21-,23-,24?,26+,28-,29+,30+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 535.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O3 VBZKPYODEYOBFM-JQCQZCKOSA-N VBZKPYODEYOBFM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357566 CCMSLIB00006679326 81141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.758634 0.0 6.0 0.0 175.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81141 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00006582678 26077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758633 3.5562 14.0 0.0020141602 566.382 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26077 1 Citrulline-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 566.38 565.373 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-23(36)34-22(27(39)40)5-4-14-33-28(31)32)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(35)15-21(30)25(37)26(24)38/h16-22,24-26,35,37-38H,4-15H2,1-3H3,(H,34,36)(H,39,40)(H4,31,32,33)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,29-,30-/m1/s1 2 Positive BILELIB19 566.38 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-AWUCLGPRSA-N DEGZERHELDWHIJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582678 CCMSLIB00003136576 80071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75857 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80071 1 Spectral Match to Ile-Leu from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 245.186 244.179 1 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24N2O3 JWBXCSQZLLIOCI-GUBZILKMSA-N JWBXCSQZLLIOCI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136576 CCMSLIB00003136576 50187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.75857 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50187 1 Spectral Match to Ile-Leu from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 245.186 244.179 1 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24N2O3 JWBXCSQZLLIOCI-GUBZILKMSA-N JWBXCSQZLLIOCI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136576 CCMSLIB00003136576 80149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75857 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80149 1 Spectral Match to Ile-Leu from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 245.186 244.179 1 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24N2O3 JWBXCSQZLLIOCI-GUBZILKMSA-N JWBXCSQZLLIOCI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136576 CCMSLIB00003136576 80039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75857 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80039 1 Spectral Match to Ile-Leu from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 245.186 244.179 1 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24N2O3 JWBXCSQZLLIOCI-GUBZILKMSA-N JWBXCSQZLLIOCI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136576 CCMSLIB00003136576 80147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75857 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80147 1 Spectral Match to Ile-Leu from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 245.186 244.179 1 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24N2O3 JWBXCSQZLLIOCI-GUBZILKMSA-N JWBXCSQZLLIOCI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136576 CCMSLIB00003136576 50352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.75857 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50352 1 Spectral Match to Ile-Leu from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 245.186 244.179 1 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24N2O3 JWBXCSQZLLIOCI-GUBZILKMSA-N JWBXCSQZLLIOCI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136576 CCMSLIB00003136576 50220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.75857 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50220 1 Spectral Match to Ile-Leu from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 245.186 244.179 1 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24N2O3 JWBXCSQZLLIOCI-GUBZILKMSA-N JWBXCSQZLLIOCI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136576 CCMSLIB00003136576 80020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75857 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80020 1 Spectral Match to Ile-Leu from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 245.186 244.179 1 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24N2O3 JWBXCSQZLLIOCI-GUBZILKMSA-N JWBXCSQZLLIOCI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136576 CCMSLIB00003136576 50198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.75857 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50198 1 Spectral Match to Ile-Leu from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 245.186 244.179 1 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24N2O3 JWBXCSQZLLIOCI-GUBZILKMSA-N JWBXCSQZLLIOCI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136576 CCMSLIB00003136576 50270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.75857 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50270 1 Spectral Match to Ile-Leu from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 245.186 244.179 1 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24N2O3 JWBXCSQZLLIOCI-GUBZILKMSA-N JWBXCSQZLLIOCI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136576 CCMSLIB00003136576 80271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75857 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80271 1 Spectral Match to Ile-Leu from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 245.186 244.179 1 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24N2O3 JWBXCSQZLLIOCI-GUBZILKMSA-N JWBXCSQZLLIOCI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136576 CCMSLIB00003136576 50269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.75857 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50269 1 Spectral Match to Ile-Leu from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 245.186 244.179 1 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1 3 Positive GNPS-NIST14-MATCHES 245.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H24N2O3 JWBXCSQZLLIOCI-GUBZILKMSA-N JWBXCSQZLLIOCI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136576 CCMSLIB00006582007 29351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.758536 39.68492 12.0 0.018981934 478.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29351 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582007 CCMSLIB00006584194 11271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.758477 2.21662 12.0 0.0010070801 454.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11271 1 Pro-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 454.332 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 454.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584194 CCMSLIB00006582583 49249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.758447 3.91783 9.0 0.0019836426 506.313 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49249 1 Asp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.311 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25-,27-,28-/m1/s1 2 Positive BILELIB19 506.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-NXCFNSSMSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582583 CCMSLIB00011432467 9792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.758416 2.24107 13.0 0.0010070801 449.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9792 1 1,3-diaminopropane-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 449.374 448.366 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O3/c1-17(5-8-24(32)29-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,30-31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1 1 Positive BILELIB19 449.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O3 CKINLYUESGTGNK-KYNCMJSCSA-N CKINLYUESGTGNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432467 CCMSLIB00005465139 28506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.758407 0.0 13.0 0.0 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28506 1 """(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.268 406.272 1 O[C@H]1CC[C@@]2(C)[C@H](C[C@H](O)[C@]([C@H]3[C@@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC3)([H])[C@@H]2CC4=O)C1 """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.268 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-BENKZWDNSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465139 CCMSLIB00013641007 22734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.758388 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22734 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 42520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.758388 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42520 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 22743 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.758388 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22743 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 42513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.758388 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42513 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016343490 48835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758385 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48835 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 48819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758385 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48819 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 48813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758385 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48813 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 48836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758385 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48836 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016341866 76744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.758381 1.94393 12.0 0.0009765625 502.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_76744 1 Histamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 502.364 501.357 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1171 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47N3O4/c1-17(4-7-26(35)36)21-5-6-22-27-23(14-25(34)29(21,22)3)28(2)10-8-19(12-18(28)13-24(27)33)31-11-9-20-15-30-16-32-20/h15-19,21-25,27,31,33-34H,4-14H2,1-3H3,(H,30,32)(H,35,36)/t17-,18+,19?,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 502.364 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O4 LZHVBRBRMNHYKX-WOJFTJRQSA-N LZHVBRBRMNHYKX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341866 CCMSLIB00006581984 12372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75838 1.74593 6.0 0.0009765625 559.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12372 1 Gln-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 559.335 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 559.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 CNGHUSPOYWEVTQ-OWWNDVJESA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581984 CCMSLIB00016341861 55137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75838 1.90608 11.0 0.0010375977 544.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55137 1 Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.363 543.356 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO6 DVLPJQOWUIXUGE-RHGDXWNWSA-N DVLPJQOWUIXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341861 CCMSLIB00016341861 55128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75838 1.90608 11.0 0.0010375977 544.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55128 1 Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.363 543.356 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO6 DVLPJQOWUIXUGE-RHGDXWNWSA-N DVLPJQOWUIXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341861 CCMSLIB00006582708 79654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758369 2.14124 10.0 0.0010070801 470.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79654 1 Pro-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 470.326 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-23(32)30-14-4-5-22(30)27(35)36)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,4-15H2,1-3H3,(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 470.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 TVPOLIFUNGGLJS-SDJDLAJGSA-N TVPOLIFUNGGLJS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582708 CCMSLIB00006582286 49429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.758248 23.56048 19.0 0.012023926 510.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49429 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00006582286 49348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.758248 23.56048 19.0 0.012023926 510.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49348 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00005465139 14404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.758122 0.0 13.0 0.0 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14404 1 """(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.268 406.272 1 O[C@H]1CC[C@@]2(C)[C@H](C[C@H](O)[C@]([C@H]3[C@@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC3)([H])[C@@H]2CC4=O)C1 """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.268 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-BENKZWDNSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465139 CCMSLIB00011432476 37128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758083 1.93221 15.0 0.0009765625 505.412 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37128 1 Agmatine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 505.411 504.404 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O3/c1-18(6-9-25(36)32-14-4-5-15-33-27(30)31)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(34)16-19(28)17-24(26)35/h18-24,26,34-35H,4-17H2,1-3H3,(H,32,36)(H4,30,31,33)/t18-,19+,20-,21-,22+,23+,24-,26+,28+,29-/m1/s1 1 Positive BILELIB19 505.411 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O3 FPTHYTPDVJLPTB-QEKNZLCGSA-N FPTHYTPDVJLPTB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432476 CCMSLIB00013641007 23863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.758046 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23863 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 11 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758046 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_11 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 26 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758046 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 23851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.758046 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23851 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00003138419 61875 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758031 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61875 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138419 CCMSLIB00003138419 61857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758031 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61857 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138419 CCMSLIB00003138419 61864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758031 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61864 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138419 CCMSLIB00003138419 61871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.758031 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61871 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138419 CCMSLIB00010114531 11792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.757964 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11792 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00016343490 11327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75796 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11327 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 11299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75796 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11299 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 11307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75796 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11307 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 11326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75796 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11326 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00011432462 33192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757956 0.0 20.0 0.0 493.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33192 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00005464408 21475 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.757942 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_21475 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00016343490 35180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757882 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35180 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 35165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757882 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35165 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 35179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757882 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35179 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 35158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757882 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35158 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016341908 5373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757795 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5373 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 5445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757795 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5445 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 5492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757795 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5492 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00005738623 61859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.757777 0.0 9.0 0.0 279.232 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61859 1 Massbank:RP030402 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1 463-40-1 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- 3 Positive MASSBANK 279.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O2 DTOSIQBPPRVQHS-PDBXOOCHSA-N DTOSIQBPPRVQHS Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738623 CCMSLIB00013640956 23542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.757709 0.0 7.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23542 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 23544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.757709 0.0 7.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23544 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006584237 37101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.7577 3.97002 14.0 0.0020141602 507.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37101 1 Asn-DCA ESI qToF Crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-9-25(34)30-22(26(35)36)14-24(29)33)19-7-8-20-18-6-5-16-12-17(31)10-11-27(16,2)21(18)13-23(32)28(19,20)3/h15-23,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 KRBJOAIDSTYRMG-NNXRQJHTSA-N KRBJOAIDSTYRMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584237 CCMSLIB00000005526 34869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.757687 0.0 9.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_34869 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 34778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.757687 0.0 9.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_34778 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00016341908 29425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.757674 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29425 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 29372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.757674 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29372 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 29408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.757674 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29408 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00011432544 33171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757632 3.7318 10.0 0.001953125 523.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33171 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00011432544 33219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757632 3.7318 10.0 0.001953125 523.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33219 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432544 CCMSLIB00016341971 3492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.757602 4.10758 7.0 0.0020141602 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3492 1 Proline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 490.352 489.345 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47NO5/c1-17(6-9-25(32)33)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)31)30-14-4-5-23(30)27(34)35/h17-24,26,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO5 NRWGNVIJVMUVAB-PRGAIKFVSA-N NRWGNVIJVMUVAB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341971 CCMSLIB00013641007 48803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.757595 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48803 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 81675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.757595 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81675 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 48792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.757595 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48792 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 81657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.757595 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_81657 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00005464788 5229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.7575 2.71262 11.0 0.0010070801 371.257 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5229 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.258 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 371.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464788 CCMSLIB00006582698 67853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757465 1.9865 16.0 0.0010375977 522.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67853 1 Met-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.324 539.328 1 C[C@H](CCC(N[C@@H](CCSC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 522.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-ZAQPMLJDSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582698 CCMSLIB00016211594 26990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.757453 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26990 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00003137402 55354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.757451 0.0 8.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55354 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005883289 772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75745 4.25386 12.0 0.0019836426 466.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_772 1 GLYCOCHOLATE - 50.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 466.316 0.0 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 1 Positive GNPS-LIBRARY 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883289 CCMSLIB00005464788 48846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.757449 2.71262 11.0 0.0010070801 371.257 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48846 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.258 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 371.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464788 CCMSLIB00006584200 85340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757429 2.26661 9.0 0.0010070801 444.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85340 1 Ser-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584200 CCMSLIB00011432559 18077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757414 1.79713 7.0 0.0010375977 577.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18077 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432559 CCMSLIB00016211594 62749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.757333 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62749 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464980 69980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75729 0.0 11.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69980 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.294 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464980 CCMSLIB00016343490 41117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757258 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41117 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 41123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757258 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41123 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 41138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757258 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41138 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 41139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757258 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41139 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00005464788 1113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.757253 0.0 12.0 0.0 371.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1113 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.258 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 371.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464788 CCMSLIB00005465139 53555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.757199 0.0 13.0 0.0 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53555 1 """(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.268 406.272 1 O[C@H]1CC[C@@]2(C)[C@H](C[C@H](O)[C@]([C@H]3[C@@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC3)([H])[C@@H]2CC4=O)C1 """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.268 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-BENKZWDNSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465139 CCMSLIB00016343490 61556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757196 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61556 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 61580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757196 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61580 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 61581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757196 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61581 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 61561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757196 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61561 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00006114412 31685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.757179 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31685 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582481 4880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.757124 1.9917 10.0 0.0009765625 490.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4880 1 Asp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.316 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 490.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582481 CCMSLIB00005464545 23516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.757099 0.0 11.0 0.0 432.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23516 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 432.31 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464545 CCMSLIB00003135313 54008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.757098 9.86868 10.0 0.0029907227 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54008 1 Spectral Match to Quercetin from NIST14 ESI qTof Isolated Data from Tie-Jun Ling Data deposited by TJLing M+H 303.052 302.043 1 117395 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 3 Positive GNPS-NIST14-MATCHES 303.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135313 CCMSLIB00006582343 38967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.757002 30.37263 11.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38967 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582343 CCMSLIB00006582343 38973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.757002 30.37263 11.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38973 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582343 CCMSLIB00010113456 78740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756953 0.0 9.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78740 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00016211594 7791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.756932 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_7791 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005766805 23511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756894 0.0 7.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23511 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805 CCMSLIB00011429989 79202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756886 2.00879 16.0 0.0010070801 501.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79202 1 (((3a)-3-hydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 501.336 483.302 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O)=O InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18?,19-,20+,21-,22+,23+,25+,26-/m1/s1 1 Positive BILELIB19 501.336 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S QBYUNVOYXHFVKC-VUVRTVETSA-N QBYUNVOYXHFVKC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429989 CCMSLIB00016347745 57375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756869 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57375 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00010113456 12361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756851 3.71334 8.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12361 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00006114412 38647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.756815 0.0 10.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38647 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016357566 84009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756812 1.93803 6.0 0.0010375977 535.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84009 1 Serotonin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 535.389 534.382 1 Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1553 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O3/c1-21(4-11-32(38)39)28-8-9-29-26-7-5-23-18-24(12-15-33(23,2)30(26)13-16-34(28,29)3)35-17-14-22-20-36-31-10-6-25(37)19-27(22)31/h6,10,19-21,23-24,26,28-30,35-37H,4-5,7-9,11-18H2,1-3H3,(H,38,39)/t21-,23-,24?,26+,28-,29+,30+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 535.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O3 VBZKPYODEYOBFM-JQCQZCKOSA-N VBZKPYODEYOBFM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357566 CCMSLIB00006582615 84341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756793 1.98103 12.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84341 1 Val-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-YLSLFLMOSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582615 CCMSLIB00005464547 56751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756737 0.0 11.0 0.0 414.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56751 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 414.3 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464547 CCMSLIB00016341807 80970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756725 0.0 12.0 0.0 551.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80970 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00005464650 80067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756683 0.0 13.0 0.0 405.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80067 1 """(5R)-5-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)hexanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@]12C[C@@H](O)[C@]3([C@@H]([C@]4(C)[C@@H](O)C[C@@H]3[C@@]1(C)CC[C@@H](O)C2)CC[C@@H]4[C@@H](CCCC(O)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-4-6-22(29)30)17-7-8-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 XOUBHVKCXRSUEN-SRNOMOOLSA-N XOUBHVKCXRSUEN Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464650 CCMSLIB00006402335 4217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.756679 3.41175 7.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4217 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402335 CCMSLIB00006584895 85387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756645 2.03719 10.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85387 1 Thr-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584895 CCMSLIB00016211594 7688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756637 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7688 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00010119821 66064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756627 10.9192 6.0 0.0019989014 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66064 1 pimelic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 183.063 0.0 1 O=C(O)CCCCCC(=O)O """InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)""" 3 Positive BERKELEY-LAB 183.063 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H12O4 WLJVNTCWHIRURA-UHFFFAOYSA-N WLJVNTCWHIRURA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119821 CCMSLIB00006583811 17382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756627 3.72505 15.0 0.001953125 524.324 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17382 1 Asp-CA ESI qToF Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583811 CCMSLIB00016211594 78898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.75662 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78898 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582343 72497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756565 30.37263 11.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72497 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582343 CCMSLIB00006582343 72413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756565 30.37263 11.0 0.015014648 494.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72413 1 Thr-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582343 CCMSLIB00011432574 87292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756538 1.76048 13.0 0.0010375977 589.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87292 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00005464594 17333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756536 0.0 15.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17333 1 GLYCOCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 430.295 465.309 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 1 Positive GNPS-MSMLS 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464594 CCMSLIB00016341908 52097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756495 1.85824 8.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52097 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 52073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756495 1.85824 8.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52073 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 52127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756495 1.85824 8.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52127 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00000206380 84974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756492 1.67715 9.0 0.0009765625 582.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84974 1 Massbank: Streptomycin ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 582.274 0.0 1 [H]N([H])C(N([H])[H])=NC([H])(C([H])(O[H])1)C([H])(O[H])C([H])(N=C(N([H])[H])N([H])[H])C([H])(OC([H])(O2)C([H])(OC([H])(O3)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])3)C(O[H])(C([H])=O)C([H])(C([H])([H])[H])2)C([H])(O[H])1 1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 3 Positive MASSBANK 582.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H39N7O12 UCSJYZPVAKXKNQ-UHFFFAOYSA-N UCSJYZPVAKXKNQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides|Polyols Amino cyclitols|Aminoglycosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000206380 CCMSLIB00016343490 23020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756373 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23020 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756373 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23002 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016211594 23304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.756373 3.72374 6.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23304 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016343490 22997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756373 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22997 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756373 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23019 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00005465136 88148 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756355 0.0 12.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88148 1 """(4R)-4-((3S,5R,6S,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-HJNWHKLXSA-N DKPMWHFRUGMUKF Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465136 CCMSLIB00005788126 37144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75633 2.61622 15.0 0.0009765625 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37144 1 Choldienic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 373.273 0.0 1 CC(C1CCC2C1(C)C=CC3C2C=CC4C3(C)CCC(O)C4)CCC(O)=O InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,11,13,15-21,25H,4,7-10,12,14H2,1-3H3,(H,26,27) 3 Positive GNPS-LIBRARY 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O3 UGOMTIBMXXAAHQ-UHFFFAOYSA-N UGOMTIBMXXAAHQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788126 CCMSLIB00005465339 65520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756312 0.0 12.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65520 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00016343490 27058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756284 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27058 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 27046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756284 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27046 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 27057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756284 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27057 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 27042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756284 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27042 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00012353388 39317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756265 2.37348 11.0 0.0010070801 424.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39317 1 3-Oxocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 424.306 406.272 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 OEKUSRBIIZNLHZ-DJDNIQJZSA-N 1 Positive MSNLIB-POSITIVE 424.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 OEKUSRBIIZNLHZ-DJDNIQJZSA-N OEKUSRBIIZNLHZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012353388 CCMSLIB00012353388 39373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756265 2.37348 11.0 0.0010070801 424.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39373 1 3-Oxocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 424.306 406.272 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 OEKUSRBIIZNLHZ-DJDNIQJZSA-N 1 Positive MSNLIB-POSITIVE 424.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 OEKUSRBIIZNLHZ-DJDNIQJZSA-N OEKUSRBIIZNLHZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012353388 CCMSLIB00016211594 11942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.756245 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_11942 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464650 17818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756238 2.40949 13.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17818 1 """(5R)-5-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)hexanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@]12C[C@@H](O)[C@]3([C@@H]([C@]4(C)[C@@H](O)C[C@@H]3[C@@]1(C)CC[C@@H](O)C2)CC[C@@H]4[C@@H](CCCC(O)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-4-6-22(29)30)17-7-8-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 XOUBHVKCXRSUEN-SRNOMOOLSA-N XOUBHVKCXRSUEN Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464650 CCMSLIB00016341908 13514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.756191 0.0 7.0 0.0 558.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13514 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 13530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.756191 0.0 7.0 0.0 558.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13530 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 13555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.756191 0.0 7.0 0.0 558.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13555 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00013641007 64208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756171 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64208 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 20844 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.756171 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20844 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 20849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.756171 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20849 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 64202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756171 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_64202 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00012282094 31757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.756151 0.0 8.0 0.0 466.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31757 1 Glycocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 466.316 465.309 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 RFDAIACWWDREDC-FRVQLJSFSA-N 1 Positive MSNLIB-POSITIVE 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012282094 CCMSLIB00012282094 63826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756151 0.0 8.0 0.0 466.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63826 1 Glycocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 466.316 465.309 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 RFDAIACWWDREDC-FRVQLJSFSA-N 1 Positive MSNLIB-POSITIVE 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012282094 CCMSLIB00012282094 14506 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756151 0.0 8.0 0.0 466.316 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14506 1 Glycocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 466.316 465.309 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 RFDAIACWWDREDC-FRVQLJSFSA-N 1 Positive MSNLIB-POSITIVE 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012282094 CCMSLIB00005463721 6952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756104 0.0 6.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6952 1 sphingosin C16 (Artifact)-emf LC-ESI Orbitrap Crude emf M+H 274.274 0.0 1 3 Positive GNPS-LIBRARY 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463721 CCMSLIB00016343490 35143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756091 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35143 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 35158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756091 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35158 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 35159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756091 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35159 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 35138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756091 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_35138 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00010113456 12362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.756081 3.71334 8.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12362 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00003137703 69951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.756061 4.65905 11.0 0.0020141602 432.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69951 1 Spectral Match to Glycoursodeoxycholic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 432.311 449.314 1 64480666 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 3 Positive GNPS-NIST14-MATCHES 432.311 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137703 CCMSLIB00013641007 36835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755986 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36835 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 52934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.755986 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52934 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 36820 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755986 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36820 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 52944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.755986 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52944 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00005464408 46485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.755983 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46485 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00016343490 64048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75592 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64048 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 64047 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75592 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64047 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 64023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75592 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64023 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 64030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75592 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64030 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00006584721 66267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755905 2.25638 12.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66267 1 Ala-HDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584721 CCMSLIB00013641007 66919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755861 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66919 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 66923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755861 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66923 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 87801 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.755861 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87801 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 87805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.755861 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87805 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016341671 25850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755855 1.91303 8.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25850 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 25892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755855 1.91303 8.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25892 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 25880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755855 1.91303 8.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25880 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016340133 12944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12944 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 61131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61131 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 12927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12927 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 61076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61076 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 12873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12873 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 12975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12975 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 60903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60903 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 61033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61033 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 61102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61102 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 61032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61032 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 13029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13029 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 61160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61160 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 13599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13599 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 12616 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12616 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 13604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13604 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 12817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12817 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 13597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13597 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 12816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12816 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 61115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61115 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 61068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61068 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00016340133 12859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755849 0.0 6.0 0.0 273.192 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12859 1 Candidate Arginine-C6:0 (delta mass:98.0733) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.192 273.192 0 CCCCCC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C12H24N4O3/c1-2-3-4-7-10(17)16-9(11(18)19)6-5-8-15-12(13)14/h9H,2-8H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.192 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C12H24N4O3 PSJWLBCIYJBZIA-UHFFFAOYSA-N PSJWLBCIYJBZIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340133 CCMSLIB00013641007 53480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755802 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53480 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 86868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.755802 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86868 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 53485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755802 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_53485 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 86872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.755802 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86872 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016212087 24391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.755757 53.29984 6.0 0.014984131 281.114 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24391 1 salicylic-acid_Tryptamine [CCS=162.2870635986328] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 281.129 280.121 1 O=C(NCCc1c[nH]c2ccccc12)c1ccccc1O InChI=1S/C17H16N2O2/c20-16-8-4-2-6-14(16)17(21)18-10-9-12-11-19-15-7-3-1-5-13(12)15/h1-8,11,19-20H,9-10H2,(H,18,21) 1 Positive GNPS-ION-MOBILITY-LIBRARY 281.129 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H16N2O2 XBPYTDZHCNJRBY-UHFFFAOYSA-N XBPYTDZHCNJRBY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212087 CCMSLIB00016212087 24423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.755757 53.29984 6.0 0.014984131 281.114 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24423 1 salicylic-acid_Tryptamine [CCS=162.2870635986328] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 281.129 280.121 1 O=C(NCCc1c[nH]c2ccccc12)c1ccccc1O InChI=1S/C17H16N2O2/c20-16-8-4-2-6-14(16)17(21)18-10-9-12-11-19-15-7-3-1-5-13(12)15/h1-8,11,19-20H,9-10H2,(H,18,21) 1 Positive GNPS-ION-MOBILITY-LIBRARY 281.129 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H16N2O2 XBPYTDZHCNJRBY-UHFFFAOYSA-N XBPYTDZHCNJRBY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212087 CCMSLIB00011432462 23574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755741 2.0411 18.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23574 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00016211594 65042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755731 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65042 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016343490 63794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755612 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63794 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 63780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755612 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63780 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 63795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755612 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63795 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 63784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755612 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63784 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00006582616 13189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755594 2.05379 10.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13189 1 Val-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-YLSLFLMOSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582616 CCMSLIB00016341804 27487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.755593 0.0 16.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27487 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 27493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.755593 0.0 16.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27493 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016211594 55157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.755593 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55157 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341804 27478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.755593 0.0 16.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27478 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016343490 28422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755569 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28422 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 28396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755569 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28396 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 28401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755569 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28401 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 28421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755569 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28421 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00013641007 45226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.755494 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45226 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 33373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755494 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33373 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 33354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755494 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33354 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 45238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.755494 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45238 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00006582001 23421 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755438 0.0 14.0 0.0 556.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23421 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582001 CCMSLIB00013576230 39640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.755425 1.63871 7.0 0.0010375977 633.179 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39640 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 633.178 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 633.178 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576230 CCMSLIB00016343490 6579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755417 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6579 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 6580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755417 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6580 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 6554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755417 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6554 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 6545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755417 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6545 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016341776 37105 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755366 1.96378 7.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37105 1 Dopamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.368 527.361 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1359 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 YONLLRSOPWDTIX-CCEQHBSDSA-N YONLLRSOPWDTIX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341776 CCMSLIB00016211594 75121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755357 3.72374 7.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75121 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016343490 7024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755345 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7024 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 7009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755345 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7009 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 7001 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755345 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7001 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 7025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755345 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7025 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755274 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26169 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755274 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26159 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755274 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26154 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755274 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26170 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016211594 72068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755237 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72068 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 56594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.755205 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56594 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016343490 49127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755184 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49127 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 49126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755184 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49126 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 49112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755184 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49112 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 49107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755184 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49107 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 21759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755153 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21759 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 21741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755153 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21741 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 21760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755153 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21760 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 21746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755153 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21746 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00003136619 58925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755137 12.8427 8.0 0.0039978027 311.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_58925 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00005465985 79802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.755115 3.87829 14.0 0.0020141602 519.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79802 1 Glutamine conjugated cholic acid ESI qToF Synthetic Dorrestein Emily Gentry M-H2O+H 519.342 536.346 1 C[C@H](CCC(N[C@@H](CCC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C """InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1""" 1 Positive BILELIB19 519.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H48N2O7 CNGHUSPOYWEVTQ-OWWNDVJESA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465985 CCMSLIB00016339548 52476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755063 0.0 6.0 0.0 238.119 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52476 1 Candidate Histidine-C5:1 (delta mass:82.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 238.119 238.119 0 CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 238.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H15N3O3 QYGMSPHUFQWFPP-UHFFFAOYSA-N QYGMSPHUFQWFPP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339548 CCMSLIB00016339548 52488 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755063 0.0 6.0 0.0 238.119 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52488 1 Candidate Histidine-C5:1 (delta mass:82.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 238.119 238.119 0 CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 238.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H15N3O3 QYGMSPHUFQWFPP-UHFFFAOYSA-N QYGMSPHUFQWFPP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339548 CCMSLIB00016339548 52484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755063 0.0 6.0 0.0 238.119 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52484 1 Candidate Histidine-C5:1 (delta mass:82.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 238.119 238.119 0 CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 238.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H15N3O3 QYGMSPHUFQWFPP-UHFFFAOYSA-N QYGMSPHUFQWFPP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339548 CCMSLIB00005465831 85305 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.755049 0.0 12.0 0.0 423.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85305 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 423.31 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 423.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465831 CCMSLIB00016343490 28389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.755037 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28389 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 28413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.755037 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28413 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 28412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.755037 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28412 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 28378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.755037 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28378 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00010114531 77927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755019 5.41786 8.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77927 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006582616 19295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.755012 2.05379 12.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19295 1 Val-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-YLSLFLMOSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582616 CCMSLIB00016343490 22188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75495 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22188 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 22183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75495 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22183 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 22189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75495 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22189 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 22180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75495 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22180 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 69980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75493 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69980 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 69965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75493 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69965 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 69969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75493 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69969 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 69979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75493 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69979 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00011432462 9464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.754885 2.0411 15.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9464 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00011432462 10089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.754885 2.0411 15.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10089 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00011432462 9660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.754885 2.0411 15.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9660 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00011432462 10167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.754885 2.0411 15.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10167 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00011432462 9521 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.754885 2.0411 15.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9521 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00011432462 61048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754885 2.0411 15.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61048 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00016343490 19553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754844 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19553 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 19579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754844 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19579 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 19578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754844 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19578 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 19559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754844 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19559 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00006582282 5513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754796 38.3063 17.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5513 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00016343490 66295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754776 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66295 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 66280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754776 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66280 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 66296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754776 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66296 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 66283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754776 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66283 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016341816 6896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75472 0.0 6.0 0.0 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6896 1 Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.374 511.366 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1530 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 XETODCHEWRDFSB-IAAOSCNBSA-N XETODCHEWRDFSB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341816 CCMSLIB00016343490 26855 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754716 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26855 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754716 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26837 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754716 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26854 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754716 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26841 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00003136884 11426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754697 4.2352 13.0 0.0019836426 468.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11426 1 Spectral Match to 3.alpha.,7.alpha.,12.alpha.-Trihydroxycholestanoic acid from NIST14 ESI HCD Isolated Data from Nediljko Budisa Data deposited by daniel M+NH4 468.37 0.0 1 547988 3 Positive GNPS-NIST14-MATCHES 468.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136884 CCMSLIB00006583806 79822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754632 1.99293 15.0 0.0010070801 505.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79822 1 Asn-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.327 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 505.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583806 CCMSLIB00011432574 17371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754572 0.0 10.0 0.0 589.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17371 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00006402335 60079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.754492 3.41175 7.0 0.0010070801 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60079 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402335 CCMSLIB00016343490 8212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754491 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8212 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 8193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754491 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8193 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 8213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754491 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8213 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 8198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754491 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8198 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00006584307 9110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754473 0.0 10.0 0.0 454.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9110 1 Pro-DCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 454.332 489.345 1 C[C@H](CCC(N1CCCC1C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO5/c1-17(6-11-26(33)30-14-4-5-24(30)27(34)35)21-9-10-22-20-8-7-18-15-19(31)12-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 454.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 BHWXBRBFQBOUAF-AHCXIMKTSA-N BHWXBRBFQBOUAF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584307 CCMSLIB00006584090 6862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754385 6.2786 11.0 0.0029907227 476.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6862 1 Thr-CDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584090 CCMSLIB00005464594 19256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754329 0.0 15.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19256 1 GLYCOCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 430.295 465.309 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 1 Positive GNPS-MSMLS 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464594 CCMSLIB00010011648 63068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.754178 36.90512 6.0 0.015991211 433.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63068 1 Gln-C20:4 ESI qTof Crude Dorrestein Emily Gentry M+H 433.306 432.299 1 O=C(NC(C(O)=O)CCC(N)=O)CCCC=CCC=CCC=CCC=CCCCCC InChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(26)28/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 433.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C25H40N2O4 XNAYJICFDMIWEO-UHFFFAOYSA-N XNAYJICFDMIWEO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011648 CCMSLIB00010011648 63116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.754178 36.90512 6.0 0.015991211 433.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63116 1 Gln-C20:4 ESI qTof Crude Dorrestein Emily Gentry M+H 433.306 432.299 1 O=C(NC(C(O)=O)CCC(N)=O)CCCC=CCC=CCC=CCC=CCCCCC InChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(26)28/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 433.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C25H40N2O4 XNAYJICFDMIWEO-UHFFFAOYSA-N XNAYJICFDMIWEO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011648 CCMSLIB00006114412 35189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.754143 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35189 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00011432562 14552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754134 1.59465 13.0 0.0009765625 612.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14552 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00011432562 63872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754134 1.59465 13.0 0.0009765625 612.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63872 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00011432562 31799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.754134 1.59465 13.0 0.0009765625 612.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31799 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00016343490 78988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754111 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78988 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 78979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754111 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78979 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 78975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754111 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78975 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 78989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754111 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78989 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00000846378 75057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.75408 4.95786 7.0 0.0010070801 203.127 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75057 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006583729 25985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754077 4.19327 12.0 0.0020141602 480.334 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25985 1 Ala-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23+,24-,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-WQTDFUNPSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583729 CCMSLIB00005465139 1110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754067 0.0 13.0 0.0 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1110 1 """(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.268 406.272 1 O[C@H]1CC[C@@]2(C)[C@H](C[C@H](O)[C@]([C@H]3[C@@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC3)([H])[C@@H]2CC4=O)C1 """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.268 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-BENKZWDNSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465139 CCMSLIB00016341807 67723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754054 1.88181 13.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67723 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00016343490 19990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.754052 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19990 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 20003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.754052 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20003 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 19986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.754052 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19986 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 20004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.754052 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20004 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00010114338 76778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754021 0.0 7.0 0.0 265.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76778 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1 CCCCCCCCC=CCCCCCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" 3 Positive BERKELEY-LAB 265.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-UHFFFAOYSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114338 CCMSLIB00010114338 76776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.754021 0.0 7.0 0.0 265.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76776 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1 CCCCCCCCC=CCCCCCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" 3 Positive BERKELEY-LAB 265.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-UHFFFAOYSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114338 CCMSLIB00016341908 33086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754008 3.60716 7.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33086 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 33055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754008 3.60716 7.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33055 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 33005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.754008 3.60716 7.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33005 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00005465831 87133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753999 0.0 13.0 0.0 423.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_87133 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 423.31 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 423.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465831 CCMSLIB00016211594 41215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.753975 3.72374 7.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41215 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582006 32471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753887 36.27723 12.0 0.018005371 496.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32471 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582006 CCMSLIB00016339579 24846 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753885 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24846 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 24810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753885 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24810 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 54945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.753885 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54945 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 25050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753885 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25050 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 55078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.753885 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55078 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 24118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753885 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_24118 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 55248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.753885 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_55248 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 54967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.753885 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54967 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 25191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753885 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25191 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00006582244 35230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753849 2.09663 11.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35230 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00005884962 24988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.753817 5.50058 6.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24988 1 D-SORBITOL - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1 50-70-4 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 1 Positive GNPS-LIBRARY 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884962 CCMSLIB00011432462 32417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753806 2.0411 18.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32417 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00004704652 42683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753777 0.0 13.0 0.0 423.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42683 1 Cholic Acid, Methyl Ester ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF013589 [M+H]+ 423.31 0.0 1 COC(=O)CCC(C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15-,16+,17+,18?,19?,20+,21-,23?,24-,25+/m0/s1 3 positive MONA 423.31 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O5 DLYVTEULDNMQAR-WRELVWFXSA-N DLYVTEULDNMQAR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004704652 CCMSLIB00013641012 86258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753735 5.25394 6.0 0.0020141602 383.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_86258 1 3-hydroxy-cis-13-octadecenoyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 383.362 382.356 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCCCCN """InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-22(26)21-23(27)25-20-17-14-16-19-24/h5-6,22,26H,2-4,7-21,24H2,1H3,(H,25,27)/b6-5-""" """InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-22(26)21-23(27)25-20-17-14-16-19-24/h5-6,22,26H,2-4,7-21,24H2,1H3,(H,25,27)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 383.362 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H46N2O2 FMKQYUWJCIVPIG-WAYWQWQTSA-N FMKQYUWJCIVPIG Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641012 CCMSLIB00013641012 48008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753735 5.25394 6.0 0.0020141602 383.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48008 1 3-hydroxy-cis-13-octadecenoyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 383.362 382.356 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCCCCN """InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-22(26)21-23(27)25-20-17-14-16-19-24/h5-6,22,26H,2-4,7-21,24H2,1H3,(H,25,27)/b6-5-""" """InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-22(26)21-23(27)25-20-17-14-16-19-24/h5-6,22,26H,2-4,7-21,24H2,1H3,(H,25,27)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 383.362 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H46N2O2 FMKQYUWJCIVPIG-WAYWQWQTSA-N FMKQYUWJCIVPIG Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641012 CCMSLIB00006582283 24061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753719 39.68492 12.0 0.018981934 478.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24061 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582283 CCMSLIB00006582710 79630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753705 4.14714 10.0 0.0019836426 478.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79630 1 Ser-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-ZMEXJDIVSA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582710 CCMSLIB00006582710 6566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.753705 4.14714 10.0 0.0019836426 478.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6566 1 Ser-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-ZMEXJDIVSA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582710 CCMSLIB00006584200 41723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753664 2.26661 9.0 0.0010070801 444.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41723 1 Ser-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584200 CCMSLIB00011432476 80966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753612 1.93221 18.0 0.0009765625 505.412 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80966 1 Agmatine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 505.411 504.404 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O3/c1-18(6-9-25(36)32-14-4-5-15-33-27(30)31)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(34)16-19(28)17-24(26)35/h18-24,26,34-35H,4-17H2,1-3H3,(H,32,36)(H4,30,31,33)/t18-,19+,20-,21-,22+,23+,24-,26+,28+,29-/m1/s1 1 Positive BILELIB19 505.411 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O3 FPTHYTPDVJLPTB-QEKNZLCGSA-N FPTHYTPDVJLPTB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432476 CCMSLIB00016211594 32651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753611 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32651 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 52039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.753611 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52039 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005435551 70013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753581 0.0 11.0 0.0 359.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70013 1 lithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 359.294 376.298 1 434-13-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 359.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435551 CCMSLIB00005435519 33063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753554 4.78793 10.0 0.0019836426 414.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33063 1 glycodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 414.301 449.314 1 360-65-6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17-,18+,19-,20+,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 414.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-ZMBDPXIHSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435519 CCMSLIB00016343490 2653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753518 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2653 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 2646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753518 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2646 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 2678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753518 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2678 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 2677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753518 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2677 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 66651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753443 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66651 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 66637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753443 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66637 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 66650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753443 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66650 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 66640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753443 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66640 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016341076 59367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.753443 2.45384 7.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59367 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341882 31570 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753414 5.27113 11.0 0.0029907227 567.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31570 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00016343490 61886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753411 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61886 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 61868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753411 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61868 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 61887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753411 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61887 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 61861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753411 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61861 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016341890 18109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753351 3.81205 9.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18109 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00011434806 29010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753345 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29010 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 29309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753345 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29309 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 29054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753345 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29054 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 68322 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.753345 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68322 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 68482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.753345 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68482 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 29158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753345 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29158 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 68182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.753345 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68182 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 68242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.753345 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68242 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 68324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.753345 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68324 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 29605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753345 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29605 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 29303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753345 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29303 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 68159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.753345 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68159 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00016341890 22164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753344 3.81205 10.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22164 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00006582411 2904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75331 1.9834 14.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2904 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582411 CCMSLIB00011432500 22172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753303 0.0 8.0 0.0 545.356 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22172 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 545.356 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(N[C@@H](CCCN)C(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 545.356 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432500 CCMSLIB00010120021 77518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753275 14.00853 14.0 0.005004883 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77518 1 Arachidic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+2Na 357.274 0.0 1 CCCCCCCCCCCCCCCCCCCC(=O)O """InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)""" 3 Positive BERKELEY-LAB 357.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H40O2 VKOBVWXKNCXXDE-UHFFFAOYSA-N VKOBVWXKNCXXDE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120021 CCMSLIB00012882754 82584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753272 0.0 6.0 0.0 220.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82584 1 926194-26-5 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 220.097 219.09 1 CC1CC1C(=O)Nc1ccc(C(=O)O)cc1 InChI=1S/C12H13NO3/c1-7-6-10(7)11(14)13-9-4-2-8(3-5-9)12(15)16/h2-5,7,10H,6H2,1H3,(H,13,14)(H,15,16) DZLLPMGZWXRTEN-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 220.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H13NO3 DZLLPMGZWXRTEN-UHFFFAOYSA-N DZLLPMGZWXRTEN Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012882754 CCMSLIB00006582714 19302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753257 4.09107 11.0 0.0020141602 492.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19302 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582714 CCMSLIB00006582217 88175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753186 1.98487 7.0 0.0010070801 507.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88175 1 Ornithine-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-PVTYGFSNSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582217 CCMSLIB00005726278 59033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753175 0.0 6.0 0.0 371.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59033 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726278 CCMSLIB00005726278 59028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753175 0.0 6.0 0.0 371.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59028 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726278 CCMSLIB00005726278 70446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753175 0.0 6.0 0.0 371.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70446 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726278 CCMSLIB00005726278 70952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753175 0.0 6.0 0.0 371.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70952 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726278 CCMSLIB00005726278 70959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753175 0.0 6.0 0.0 371.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70959 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726278 CCMSLIB00005726278 70696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753175 0.0 6.0 0.0 371.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_70696 1 Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium ESI Hybrid FT Isolated Massbank Massbank M 371.327 0.0 1 CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 3 Positive MASSBANK 371.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QGCUAFIULMNFPJ-UHFFFAOYSA-O QGCUAFIULMNFPJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726278 CCMSLIB00006582645 65108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753173 3.85615 9.0 0.0020141602 522.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65108 1 Met-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.324 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 522.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-HLCSIKPNSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582645 CCMSLIB00010121719 77517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753153 2.68348 10.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77517 1 chenodeoxycholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 375.289 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121719 CCMSLIB00005731255 24330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753131 3.47226 7.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24330 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731255 CCMSLIB00005435537 26137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.753095 2.4308 10.0 0.0010070801 414.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26137 1 glycoursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 414.3 449.314 1 64480-66-6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435537 CCMSLIB00013576350 50140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753079 0.98701 8.0 0.0009765625 989.419 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50140 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00012998721 61193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753078 4.53411 6.0 0.0010070801 222.113 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61193 1 2-(tert-butylcarbamoyl)benzoic acid ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 222.112 221.105 1 CC(C)(C)NC(=O)c1ccccc1C(=O)O InChI=1S/C12H15NO3/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16) XCLHANSFIVZGFC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 222.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H15NO3 XCLHANSFIVZGFC-UHFFFAOYSA-N XCLHANSFIVZGFC Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012998721 CCMSLIB00016211594 66125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.753064 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66125 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006581938 37052 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.753046 2.16859 13.0 0.0009765625 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37052 1 glycodeoxycholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 450.321 449.314 1 C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C """InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1""" WVULKSPCQVQLCU-BUXLTGKBSA-N 1 Positive GNPS-SCIEX-LIBRARY 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581938 CCMSLIB00016339100 86864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.753042 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86864 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.753042 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86841 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 86878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.753042 0.0 6.0 0.0 200.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86878 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00003138970 67476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75304 2.644 9.0 0.0009765625 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67476 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00005464408 45205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.753001 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45205 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00006582135 27076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.752993 2.25638 9.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27076 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00006582135 27080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.752993 2.25638 9.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27080 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00011432672 37084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75294 3.74134 7.0 0.0020141602 538.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37084 1 Tyr-DCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(4-13-30(38)34-28(31(39)40)16-20-5-8-22(35)9-6-20)25-11-12-26-24-10-7-21-17-23(36)14-15-32(21,2)27(24)18-29(37)33(25,26)3/h5-6,8-9,19,21,23-29,35-37H,4,7,10-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21-,23-,24+,25-,26+,27+,28+,29+,32+,33-/m1/s1 1 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 NABZNAJLBCRTJM-LAYWWTAYSA-N NABZNAJLBCRTJM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432672 CCMSLIB00005720581 21710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752911 0.0 6.0 0.0 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21710 1 BIS(2-ETHYLHEXYL)PHTHALATE ESI qTof Commercial Andrew D. Patterson Philip Smith [M+H]+ 391.285 390.277 1 117-81-7 8343 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 1 Positive PSU-MSMLS 391.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720581 CCMSLIB00005720581 34857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.752911 0.0 6.0 0.0 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34857 1 BIS(2-ETHYLHEXYL)PHTHALATE ESI qTof Commercial Andrew D. Patterson Philip Smith [M+H]+ 391.285 390.277 1 117-81-7 8343 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC """InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3""" 1 Positive PSU-MSMLS 391.285 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720581 CCMSLIB00006582753 33189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.752885 0.0 8.0 0.0 595.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33189 1 Trp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 595.374 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)[C@@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-29(39)37-28(33(42)43)16-20-18-36-27-7-5-4-6-22(20)27)23-9-10-24-30-25(13-15-34(23,24)2)35(3)14-12-21(38)17-26(35)31(40)32(30)41/h4-7,18-19,21,23-26,28,30-32,36,38,40-41H,8-17H2,1-3H3,(H,37,39)(H,42,43)/t19-,21-,23-,24+,25+,26+,28?,30+,31+,32-,34-,35-/m1/s1 2 Positive BILELIB19 595.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O6 BWJAVNUITZYXPB-OCPXEBAWSA-N BWJAVNUITZYXPB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582753 CCMSLIB00005435532 8082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752863 0.0 9.0 0.0 434.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8082 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00005464704 82821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.752862 2.70312 13.0 0.0009765625 361.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82821 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 361.273 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 361.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464704 CCMSLIB00011432532 62682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75286 0.0 8.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62682 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 62733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75286 0.0 8.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62733 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 62668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75286 0.0 8.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62668 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00010011335 56008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.752795 15.36434 7.0 0.0079956055 520.408 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56008 1 L-DOPA-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 520.4 519.392 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC(O)=C(O)C=C1)=O InChI=1S/C31H53NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(35)32-27(31(36)37)24-26-22-23-28(33)29(34)25-26/h22-23,25,27,33-34H,2-21,24H2,1H3,(H,32,35)(H,36,37) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 520.4 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H53NO5 VZLJKBGXPVVMEM-UHFFFAOYSA-N VZLJKBGXPVVMEM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011335 CCMSLIB00010011335 56014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.752795 15.36434 7.0 0.0079956055 520.408 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56014 1 L-DOPA-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 520.4 519.392 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC(O)=C(O)C=C1)=O InChI=1S/C31H53NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(35)32-27(31(36)37)24-26-22-23-28(33)29(34)25-26/h22-23,25,27,33-34H,2-21,24H2,1H3,(H,32,35)(H,36,37) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 520.4 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H53NO5 VZLJKBGXPVVMEM-UHFFFAOYSA-N VZLJKBGXPVVMEM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011335 CCMSLIB00010011335 56006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.752795 15.36434 7.0 0.0079956055 520.408 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56006 1 L-DOPA-C22:0 ESI qTof Crude Dorrestein Emily Gentry M+H 520.4 519.392 1 CCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC(O)=C(O)C=C1)=O InChI=1S/C31H53NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(35)32-27(31(36)37)24-26-22-23-28(33)29(34)25-26/h22-23,25,27,33-34H,2-21,24H2,1H3,(H,32,35)(H,36,37) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 520.4 UPDATE-SINGLE-ANNOTATED-SILVER Silver C31H53NO5 VZLJKBGXPVVMEM-UHFFFAOYSA-N VZLJKBGXPVVMEM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011335 CCMSLIB00016343490 39908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752748 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39908 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 39864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752748 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39864 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 39876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752748 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39876 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 39907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752748 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39907 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00003135413 6572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752725 3.23514 10.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6572 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00005464463 66125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752694 0.0 6.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66125 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00005464463 66145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752694 0.0 6.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66145 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00003136765 18247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.752663 0.0 8.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18247 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00003136765 18243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.752663 0.0 8.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18243 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00016341718 52045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75265 21.95786 12.0 0.010986328 500.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52045 1 Aminophenol_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 500.337 499.33 1 3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1435 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C30H45NO5/c1-17(4-11-27(35)36)22-9-10-23-28-24(16-26(34)30(22,23)3)29(2)13-12-20(14-18(29)15-25(28)33)31-19-5-7-21(32)8-6-19/h5-8,17-18,20,22-26,28,31-34H,4,9-16H2,1-3H3,(H,35,36)/t17-,18+,20?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 500.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO5 PXHNMSFSJFTSTP-CACPRZOKSA-N PXHNMSFSJFTSTP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341718 CCMSLIB00005884962 44474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.75265 0.0 6.0 0.0 183.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44474 1 D-SORBITOL - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1 50-70-4 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 1 Positive GNPS-LIBRARY 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884962 CCMSLIB00016341718 52123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75265 21.95786 12.0 0.010986328 500.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52123 1 Aminophenol_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 500.337 499.33 1 3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1435 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C30H45NO5/c1-17(4-11-27(35)36)22-9-10-23-28-24(16-26(34)30(22,23)3)29(2)13-12-20(14-18(29)15-25(28)33)31-19-5-7-21(32)8-6-19/h5-8,17-18,20,22-26,28,31-34H,4,9-16H2,1-3H3,(H,35,36)/t17-,18+,20?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 500.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO5 PXHNMSFSJFTSTP-CACPRZOKSA-N PXHNMSFSJFTSTP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341718 CCMSLIB00003140107 4877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.752649 7.0029 9.0 0.0019836426 283.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4877 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00012079084 75452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752636 0.0 11.0 0.0 478.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75452 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00012079084 75447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752636 0.0 11.0 0.0 478.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75447 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00011432755 3371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.752624 1.75201 10.0 0.0009765625 557.396 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3371 1 Phe-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 557.395 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 557.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-UEHJRMEVSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432755 CCMSLIB00012079084 69449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.752608 0.0 10.0 0.0 478.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69449 1 gamma-aminobutyrochenodeoxycholic acid (GABA-CDCA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 478.353 477.345 1 3 Positive GNPS-LIBRARY 478.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079084 CCMSLIB00016211594 12547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.7526 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12547 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00003139413 53675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.75259 0.0 8.0 0.0 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53675 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QqQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 282.279 0.0 1 301020 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139413 CCMSLIB00016341866 18210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752572 0.0 12.0 0.0 502.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18210 1 Histamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 502.364 501.357 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1171 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47N3O4/c1-17(4-7-26(35)36)21-5-6-22-27-23(14-25(34)29(21,22)3)28(2)10-8-19(12-18(28)13-24(27)33)31-11-9-20-15-30-16-32-20/h15-19,21-25,27,31,33-34H,4-14H2,1-3H3,(H,30,32)(H,35,36)/t17-,18+,19?,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 502.364 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O4 LZHVBRBRMNHYKX-WOJFTJRQSA-N LZHVBRBRMNHYKX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341866 CCMSLIB00016343490 30966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752571 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30966 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 30980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752571 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30980 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 30969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752571 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30969 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 30981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752571 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30981 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00000846378 34365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.752562 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34365 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016211594 3062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752512 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3062 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 44109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752472 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44109 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341971 18606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.752373 4.10758 11.0 0.0020141602 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18606 1 Proline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 490.352 489.345 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47NO5/c1-17(6-9-25(32)33)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)31)30-14-4-5-23(30)27(34)35/h17-24,26,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO5 NRWGNVIJVMUVAB-PRGAIKFVSA-N NRWGNVIJVMUVAB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341971 CCMSLIB00011432510 80967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.752337 1.691 17.0 0.0009765625 577.506 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80967 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00011429989 1782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.752307 2.00879 16.0 0.0010070801 501.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1782 1 (((3a)-3-hydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 501.336 483.302 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O)=O InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18?,19-,20+,21-,22+,23+,25+,26-/m1/s1 1 Positive BILELIB19 501.336 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S QBYUNVOYXHFVKC-VUVRTVETSA-N QBYUNVOYXHFVKC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429989 CCMSLIB00016339579 30508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.752303 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30508 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 8230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752303 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8230 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 30318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.752303 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30318 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 30303 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.752303 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30303 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 8390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752303 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8390 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 8503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752303 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8503 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 8200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752303 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8200 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 8640 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752303 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8640 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00016339579 30389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.752303 0.0 6.0 0.0 248.128 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30389 1 Candidate Phenylalanine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 248.128 248.128 0 CCC=CC(=O)NC(Cc1ccccc1)C(=O)O InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h3-9,12H,2,10H2,1H3,(H,15,16)(H,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 248.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C14H17NO3 FVYQEZHJPQIKGW-UHFFFAOYSA-N FVYQEZHJPQIKGW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339579 CCMSLIB00006581909 80757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.752237 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80757 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00016343490 2508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752224 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2508 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 2512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752224 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2512 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 2529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752224 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2529 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 2528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.752224 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2528 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00011432765 61537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.752093 0.0 8.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61537 1 Tyr-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27+,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432765 CCMSLIB00016341908 33084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752081 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33084 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 33003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752081 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33003 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 33053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752081 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33053 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00005435537 69461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.752053 0.0 11.0 0.0 414.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69461 1 glycoursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 414.3 449.314 1 64480-66-6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435537 CCMSLIB00013641012 74161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.752034 5.25394 6.0 0.0020141602 383.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74161 1 3-hydroxy-cis-13-octadecenoyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 383.362 382.356 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCCCCN """InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-22(26)21-23(27)25-20-17-14-16-19-24/h5-6,22,26H,2-4,7-21,24H2,1H3,(H,25,27)/b6-5-""" """InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-22(26)21-23(27)25-20-17-14-16-19-24/h5-6,22,26H,2-4,7-21,24H2,1H3,(H,25,27)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 383.362 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H46N2O2 FMKQYUWJCIVPIG-WAYWQWQTSA-N FMKQYUWJCIVPIG Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641012 CCMSLIB00013641012 52207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.752034 5.25394 6.0 0.0020141602 383.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52207 1 3-hydroxy-cis-13-octadecenoyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 383.362 382.356 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCCCCN """InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-22(26)21-23(27)25-20-17-14-16-19-24/h5-6,22,26H,2-4,7-21,24H2,1H3,(H,25,27)/b6-5-""" """InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-22(26)21-23(27)25-20-17-14-16-19-24/h5-6,22,26H,2-4,7-21,24H2,1H3,(H,25,27)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 383.362 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H46N2O2 FMKQYUWJCIVPIG-WAYWQWQTSA-N FMKQYUWJCIVPIG Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641012 CCMSLIB00000846378 86788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.752014 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_86788 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000567955 28787 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.75196 3.47226 8.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28787 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H 3 Positive MONA 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567955 CCMSLIB00012434972 24980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.75196 0.0 6.0 0.0 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24980 1 Neohesperidin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 628.224 610.19 1 COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 ARGKVCXINMKCAZ-UZRWAPQLSA-N 1 Positive MSNLIB-POSITIVE 628.224 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 ARGKVCXINMKCAZ-UZRWAPQLSA-N ARGKVCXINMKCAZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012434972 CCMSLIB00016211594 41063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.751932 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41063 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006377914 31915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.751909 0.0 9.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31915 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377914 CCMSLIB00011432527 32345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751875 1.71828 7.0 0.0009765625 568.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32345 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 568.336 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 568.336 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432527 CCMSLIB00011432465 33211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751852 3.86294 13.0 0.0020141602 521.408 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33211 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00016343490 43077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.751829 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43077 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 43080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.751829 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43080 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 43094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.751829 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43094 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 43095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.751829 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43095 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 14762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751787 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14762 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 14761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751787 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14761 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 14718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751787 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14718 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 14729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751787 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14729 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00005464707 56410 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751727 2.93384 12.0 0.0010070801 343.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56410 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 343.263 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 343.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464707 CCMSLIB00000846378 35193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.751724 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35193 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00010113456 16201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751716 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16201 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00016341908 24097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751638 3.60716 6.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24097 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 24167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751638 3.60716 6.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24167 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 24158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751638 3.60716 6.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24158 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016338919 61082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.751536 0.0 6.0 0.0 186.185 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61082 1 Candidate Amylamine-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 186.185 186.185 0 CCCCCNC(=O)CCCCC InChI=1S/C11H23NO/c1-3-5-7-9-11(13)12-10-8-6-4-2/h3-10H2,1-2H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 186.185 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H23NO SYXMMWUINGKUMY-UHFFFAOYSA-N SYXMMWUINGKUMY Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338919 CCMSLIB00016338919 59984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.751536 0.0 6.0 0.0 186.185 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59984 1 Candidate Amylamine-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 186.185 186.185 0 CCCCCNC(=O)CCCCC InChI=1S/C11H23NO/c1-3-5-7-9-11(13)12-10-8-6-4-2/h3-10H2,1-2H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 186.185 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H23NO SYXMMWUINGKUMY-UHFFFAOYSA-N SYXMMWUINGKUMY Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338919 CCMSLIB00016338919 60078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.751536 0.0 6.0 0.0 186.185 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_60078 1 Candidate Amylamine-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 186.185 186.185 0 CCCCCNC(=O)CCCCC InChI=1S/C11H23NO/c1-3-5-7-9-11(13)12-10-8-6-4-2/h3-10H2,1-2H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 186.185 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H23NO SYXMMWUINGKUMY-UHFFFAOYSA-N SYXMMWUINGKUMY Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338919 CCMSLIB00016338919 59590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.751536 0.0 6.0 0.0 186.185 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59590 1 Candidate Amylamine-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 186.185 186.185 0 CCCCCNC(=O)CCCCC InChI=1S/C11H23NO/c1-3-5-7-9-11(13)12-10-8-6-4-2/h3-10H2,1-2H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 186.185 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H23NO SYXMMWUINGKUMY-UHFFFAOYSA-N SYXMMWUINGKUMY Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338919 CCMSLIB00016338919 59695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.751536 0.0 6.0 0.0 186.185 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59695 1 Candidate Amylamine-C6:0 (delta mass:98.073) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 186.185 186.185 0 CCCCCNC(=O)CCCCC InChI=1S/C11H23NO/c1-3-5-7-9-11(13)12-10-8-6-4-2/h3-10H2,1-2H3,(H,12,13) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 186.185 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H23NO SYXMMWUINGKUMY-UHFFFAOYSA-N SYXMMWUINGKUMY Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338919 CCMSLIB00000846378 42055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.751524 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42055 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006584560 65135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.751499 3.87829 12.0 0.0020141602 519.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65135 1 Gln-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 519.342 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 519.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-IHBHWSSVSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584560 CCMSLIB00000846378 71645 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.751425 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71645 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00010106311 57481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.751397 0.0 8.0 0.0 295.181 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57481 1 ST056305 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 295.181 0.0 1 C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 """InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19?/m0/s1""" 3 Positive BERKELEY-LAB 295.181 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106311 CCMSLIB00016211594 24552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.751248 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24552 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013641007 38971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.751231 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38971 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 27534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751231 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27534 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 27525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751231 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27525 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 38965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.751231 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38965 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00012194740 48630 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.751214 2.49698 9.0 0.0010070801 403.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48630 1 Obeticholic_Acid_NCE45 ESI Orbitrap Commercial Dorrestein Ipsita Mohanty M-H2O+H 403.32 420.324 1 CC[C@@H]1C2C[C@H](O)CC[C@](C3CC[C@@]4(C([C@@H](CCC(O)=O)C)CCC4C3[C@@H]1O)C)2C InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18?,19?,20?,21?,23?,24-,25-,26-/m1/s1 1 Positive GNPS-LIBRARY 403.32 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H44O4 ZXERDUOLZKYMJM-VOCNZRNQSA-N ZXERDUOLZKYMJM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012194740 CCMSLIB00000846378 66929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.751188 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_66929 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016341882 62760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751172 3.54994 7.0 0.0020141602 567.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62760 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00016211594 48390 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.751153 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48390 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341780 11152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.751131 0.0 7.0 0.0 486.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11152 1 Histamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 486.369 485.362 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1260 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47N3O3/c1-18(4-7-26(34)35)22-5-6-23-27-24(9-12-29(22,23)3)28(2)11-8-20(14-19(28)15-25(27)33)31-13-10-21-16-30-17-32-21/h16-20,22-25,27,31,33H,4-15H2,1-3H3,(H,30,32)(H,34,35)/t18-,19+,20?,22-,23+,24+,25-,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 486.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O3 ZDFFIACKKXHGQA-AOEXPMLKSA-N ZDFFIACKKXHGQA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341780 CCMSLIB00016341670 24158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.751108 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24158 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00016341670 24176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.751108 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24176 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00016341670 24204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.751108 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24204 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00011432464 35266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751106 0.0 21.0 0.0 536.442 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35266 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00000005526 30459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.7511 1.30283 9.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30459 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 30405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.7511 1.30283 9.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30405 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 30382 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.7511 1.30283 9.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30382 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00016341908 78551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751017 0.0 7.0 0.0 558.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78551 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 78449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751017 0.0 7.0 0.0 558.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78449 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 78495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.751017 0.0 7.0 0.0 558.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78495 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00006582007 52066 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.750975 39.68492 12.0 0.018981934 478.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52066 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582007 CCMSLIB00013576350 51930 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.750951 0.0 9.0 0.0 989.418 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51930 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00011432514 60739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.750908 4.02878 13.0 0.0019836426 492.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60739 1 Aminovaleric_acid-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 492.368 491.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO5/c1-18(7-10-25(33)30-15-5-4-6-26(34)35)21-8-9-22-27-23(12-14-29(21,22)3)28(2)13-11-20(31)16-19(28)17-24(27)32/h18-24,27,31-32H,4-17H2,1-3H3,(H,30,33)(H,34,35)/t18-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1 1 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5 AALAHUXOORKJHH-RIVYKNMTSA-N AALAHUXOORKJHH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432514 CCMSLIB00016341888 2826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.750893 0.0 10.0 0.0 551.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2826 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00013576350 23286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.75088 0.98701 8.0 0.0009765625 989.419 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23286 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00016343490 41964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75087 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41964 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 41942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75087 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41942 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 41965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75087 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41965 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 41935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75087 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41935 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00012365108 86438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750856 49.52551 6.0 0.015014648 303.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86438 1 N-[3-(1H-indol-3-yl)propanoyl]norleucine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 303.17 302.163 1 CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h4-6,8,11,15,18H,2-3,7,9-10H2,1H3,(H,19,20)(H,21,22) FAKSLANWEKLGIV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 FAKSLANWEKLGIV-UHFFFAOYSA-N FAKSLANWEKLGIV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012365108 CCMSLIB00012365108 86479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750856 49.52551 6.0 0.015014648 303.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86479 1 N-[3-(1H-indol-3-yl)propanoyl]norleucine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 303.17 302.163 1 CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h4-6,8,11,15,18H,2-3,7,9-10H2,1H3,(H,19,20)(H,21,22) FAKSLANWEKLGIV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 FAKSLANWEKLGIV-UHFFFAOYSA-N FAKSLANWEKLGIV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012365108 CCMSLIB00012365108 86490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750856 49.52551 6.0 0.015014648 303.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86490 1 N-[3-(1H-indol-3-yl)propanoyl]norleucine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 303.17 302.163 1 CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h4-6,8,11,15,18H,2-3,7,9-10H2,1H3,(H,19,20)(H,21,22) FAKSLANWEKLGIV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 FAKSLANWEKLGIV-UHFFFAOYSA-N FAKSLANWEKLGIV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012365108 CCMSLIB00012365108 86500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750856 49.52551 6.0 0.015014648 303.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86500 1 N-[3-(1H-indol-3-yl)propanoyl]norleucine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 303.17 302.163 1 CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h4-6,8,11,15,18H,2-3,7,9-10H2,1H3,(H,19,20)(H,21,22) FAKSLANWEKLGIV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 FAKSLANWEKLGIV-UHFFFAOYSA-N FAKSLANWEKLGIV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012365108 CCMSLIB00012365108 86440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750856 49.52551 6.0 0.015014648 303.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86440 1 N-[3-(1H-indol-3-yl)propanoyl]norleucine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 303.17 302.163 1 CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h4-6,8,11,15,18H,2-3,7,9-10H2,1H3,(H,19,20)(H,21,22) FAKSLANWEKLGIV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 FAKSLANWEKLGIV-UHFFFAOYSA-N FAKSLANWEKLGIV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012365108 CCMSLIB00012365108 86450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750856 49.52551 6.0 0.015014648 303.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86450 1 N-[3-(1H-indol-3-yl)propanoyl]norleucine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 303.17 302.163 1 CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O InChI=1S/C17H22N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h4-6,8,11,15,18H,2-3,7,9-10H2,1H3,(H,19,20)(H,21,22) FAKSLANWEKLGIV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 FAKSLANWEKLGIV-UHFFFAOYSA-N FAKSLANWEKLGIV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012365108 CCMSLIB00006583966 55343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.750856 2.06227 9.0 0.0010070801 488.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55343 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583966 CCMSLIB00005465339 5993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.750821 0.0 14.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5993 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00012176429 60618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.75082 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_60618 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012176429 60565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.75082 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_60565 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012176429 60847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.75082 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_60847 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012176429 60103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.75082 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_60103 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012176429 60091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.75082 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_60091 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00012176429 59441 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.75082 0.0 6.0 0.0 204.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_59441 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H 204.102 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176429 CCMSLIB00000846378 71049 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.750786 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_71049 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006582282 35220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.750774 4.05813 11.0 0.0020141602 496.329 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35220 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00006679887 7160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.750713 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7160 1 PETROSELINIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037330 M+H 283.263 0.0 1 CCCCCCCCCCC/C=C\CCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-""" 3 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 CNVZJPUDSLNTQU-SEYXRHQNSA-N CNVZJPUDSLNTQU Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679887 CCMSLIB00006679887 7158 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.750713 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7158 1 PETROSELINIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037330 M+H 283.263 0.0 1 CCCCCCCCCCC/C=C\CCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-""" 3 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 CNVZJPUDSLNTQU-SEYXRHQNSA-N CNVZJPUDSLNTQU Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679887 CCMSLIB00012281747 387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.75071 0.0 7.0 0.0 1034.55 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_387 1 Tomatine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 1034.55 1033.55 1 C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 REJLGAUYTKNVJM-SGXCCWNXSA-N 1 Positive MSNLIB-POSITIVE 1034.55 UPDATE-SINGLE-ANNOTATED-GOLD Gold C50H83NO21 REJLGAUYTKNVJM-SGXCCWNXSA-N REJLGAUYTKNVJM Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012281747 CCMSLIB00003135413 14106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.750662 3.23514 12.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14106 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00006582583 54029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.750591 0.0 10.0 0.0 506.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54029 1 Asp-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 506.311 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25-,27-,28-/m1/s1 2 Positive BILELIB19 506.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-NXCFNSSMSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582583 CCMSLIB00006582581 18074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.750551 0.0 7.0 0.0 545.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18074 1 Asn-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 545.32 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-22(33)30-20(26(36)37)13-21(29)32)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(31)12-19(28)24(34)25(23)35/h14-20,23-25,31,34-35H,4-13H2,1-3H3,(H2,29,32)(H,30,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25-,27-,28-/m1/s1 2 Positive BILELIB19 545.32 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 JVDVCLCRKQQOHZ-NXCFNSSMSA-N JVDVCLCRKQQOHZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582581 CCMSLIB00005464811 66825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.750523 0.0 11.0 0.0 369.242 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66825 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 369.242 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 369.242 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464811 CCMSLIB00003137402 48450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.750513 0.0 7.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48450 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006583768 29099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29099 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 29496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29496 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 29460 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29460 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 29478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29478 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 29455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29455 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 29287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29287 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 29254 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29254 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 28904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28904 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 28900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_28900 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 29582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29582 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 29641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29641 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 29187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29187 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 29139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29139 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 29010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29010 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 29256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29256 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 29556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.75051 3.92518 7.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29556 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006582244 32361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.750476 2.09663 9.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32361 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582244 CCMSLIB00000846378 68114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750457 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68114 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016340269 3631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750387 0.0 9.0 0.0 307.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3631 1 Candidate Arginine-C9:4 (delta mass:132.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 307.177 307.177 0 C=CC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C15H22N4O3/c1-2-3-4-5-6-7-10-13(20)19-12(14(21)22)9-8-11-18-15(16)17/h2-7,10,12H,1,8-9,11H2,(H,19,20)(H,21,22)(H4,16,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 307.177 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H22N4O3 SLFSRBWKPOTNRF-UHFFFAOYSA-N SLFSRBWKPOTNRF Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340269 CCMSLIB00016340269 3603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750387 0.0 9.0 0.0 307.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3603 1 Candidate Arginine-C9:4 (delta mass:132.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 307.177 307.177 0 C=CC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C15H22N4O3/c1-2-3-4-5-6-7-10-13(20)19-12(14(21)22)9-8-11-18-15(16)17/h2-7,10,12H,1,8-9,11H2,(H,19,20)(H,21,22)(H4,16,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 307.177 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H22N4O3 SLFSRBWKPOTNRF-UHFFFAOYSA-N SLFSRBWKPOTNRF Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340269 CCMSLIB00016340269 3647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750387 0.0 9.0 0.0 307.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3647 1 Candidate Arginine-C9:4 (delta mass:132.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 307.177 307.177 0 C=CC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C15H22N4O3/c1-2-3-4-5-6-7-10-13(20)19-12(14(21)22)9-8-11-18-15(16)17/h2-7,10,12H,1,8-9,11H2,(H,19,20)(H,21,22)(H4,16,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 307.177 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H22N4O3 SLFSRBWKPOTNRF-UHFFFAOYSA-N SLFSRBWKPOTNRF Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340269 CCMSLIB00013583465 38893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.750353 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38893 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00006582001 71318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750346 1.86497 17.0 0.0010375977 556.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71318 1 Phe-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 556.363 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 556.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582001 CCMSLIB00016339548 62394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750309 0.0 6.0 0.0 238.119 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62394 1 Candidate Histidine-C5:1 (delta mass:82.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 238.119 238.119 0 CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 238.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H15N3O3 QYGMSPHUFQWFPP-UHFFFAOYSA-N QYGMSPHUFQWFPP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339548 CCMSLIB00016211594 26952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.750206 0.0 8.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26952 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016339548 62395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750143 4.22931 6.0 0.0010070801 238.118 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62395 1 Candidate Histidine-C5:1 (delta mass:82.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 238.119 238.119 0 CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 238.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H15N3O3 QYGMSPHUFQWFPP-UHFFFAOYSA-N QYGMSPHUFQWFPP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339548 CCMSLIB00005465339 65518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.750107 0.0 12.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65518 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00010106165 74932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.750107 0.0 6.0 0.0 278.951 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74932 1 4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 278.951 0.0 1 COc1cc(C=O)cc(I)c1O """InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3""" 3 Positive BERKELEY-LAB 278.951 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H7IO3 FBBCSYADXYILEH-UHFFFAOYSA-N FBBCSYADXYILEH Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106165 CCMSLIB00006583871 79755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.750096 2.02907 13.0 0.0010070801 496.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79755 1 Ser-CA ESI qToF Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583871 CCMSLIB00000846378 80976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.750082 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80976 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00010124781 33231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.75008 3.71334 8.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33231 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124781 CCMSLIB00016358031 38741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750077 19.10056 12.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38741 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 38706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750077 19.10056 12.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38706 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 38700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750077 19.10056 12.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38700 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 38721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750077 19.10056 12.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38721 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 38718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750077 19.10056 12.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38718 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 38754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750077 19.10056 12.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38754 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 38709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750077 19.10056 12.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38709 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 38692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750077 19.10056 12.0 0.011047363 578.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38692 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00005464408 68130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.750042 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_68130 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00016211594 65089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.749959 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65089 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582135 27077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74995 2.25638 9.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27077 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00006582135 27081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74995 2.25638 9.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27081 1 Ala-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582135 CCMSLIB00006679010 66035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.749941 0.0 7.0 0.0 220.154 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66035 1 SEBACIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037322 M+NH4 220.154 0.0 1 C(CCCCC(=O)O)CCCC(=O)O """InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)""" 3 positive MONA 220.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679010 CCMSLIB00005465180 56025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749914 0.0 14.0 0.0 448.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56025 1 """N-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-N-methylglycine""" ESI qTof crude Dorrestein Emily Gentry M+H 448.342 447.335 1 [H][C@@]12CC[C@@]3(C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(C)CC(O)=O)=O)C)[H] """InChI=1S/C27H45NO4/c1-17(5-10-24(30)28(4)16-25(31)32)21-8-9-22-20-7-6-18-15-19(29)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-23,29H,5-16H2,1-4H3,(H,31,32)/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1""" 1 Positive BILELIB19 448.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO4 PPDYNVKBDBQLEM-RMXYKXGFSA-N PPDYNVKBDBQLEM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465180 CCMSLIB00005465180 56732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.749914 0.0 14.0 0.0 448.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56732 1 """N-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-N-methylglycine""" ESI qTof crude Dorrestein Emily Gentry M+H 448.342 447.335 1 [H][C@@]12CC[C@@]3(C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(C)CC(O)=O)=O)C)[H] """InChI=1S/C27H45NO4/c1-17(5-10-24(30)28(4)16-25(31)32)21-8-9-22-20-7-6-18-15-19(29)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-23,29H,5-16H2,1-4H3,(H,31,32)/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1""" 1 Positive BILELIB19 448.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO4 PPDYNVKBDBQLEM-RMXYKXGFSA-N PPDYNVKBDBQLEM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465180 CCMSLIB00016357693 38728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.74987 0.0 10.0 0.0 593.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38728 1 o-acetyl threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 593.379 592.372 1 3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2626 CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C32H52N2O8/c1-17(6-9-26(37)33-16-27(38)39)22-7-8-23-28-24(11-13-32(22,23)5)31(4)12-10-21(14-20(31)15-25(28)36)34-29(30(40)41)18(2)42-19(3)35/h17-18,20-25,28-29,34,36H,6-16H2,1-5H3,(H,33,37)(H,38,39)(H,40,41)/t17-,18-,20+,21?,22-,23+,24+,25-,28+,29+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 593.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H52N2O8 SYRXWXBAAUNKKD-LKZAMDHHSA-N SYRXWXBAAUNKKD Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357693 CCMSLIB00016357693 38748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.74987 0.0 10.0 0.0 593.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38748 1 o-acetyl threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 593.379 592.372 1 3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2626 CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C32H52N2O8/c1-17(6-9-26(37)33-16-27(38)39)22-7-8-23-28-24(11-13-32(22,23)5)31(4)12-10-21(14-20(31)15-25(28)36)34-29(30(40)41)18(2)42-19(3)35/h17-18,20-25,28-29,34,36H,6-16H2,1-5H3,(H,33,37)(H,38,39)(H,40,41)/t17-,18-,20+,21?,22-,23+,24+,25-,28+,29+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 593.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H52N2O8 SYRXWXBAAUNKKD-LKZAMDHHSA-N SYRXWXBAAUNKKD Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357693 CCMSLIB00006582097 21920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749858 0.0 17.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21920 1 Ile/Leu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582097 CCMSLIB00006582097 21914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749858 0.0 17.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21914 1 Ile/Leu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27?,29+,30-/m1/s1 2 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582097 CCMSLIB00012807481 57170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749835 0.0 6.0 0.0 323.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57170 1 AKOS032984484 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 323.15 322.143 1 Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1 InChI=1S/C18H18N4O2/c1-11-4-3-5-12(2)17(11)21-16(23)10-19-18(24)13-6-7-15-14(8-13)9-20-22-15/h3-9H,10H2,1-2H3,(H,19,24)(H,20,22)(H,21,23) UQFIQZREIGSTMI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 323.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H18N4O2 UQFIQZREIGSTMI-UHFFFAOYSA-N UQFIQZREIGSTMI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012807481 CCMSLIB00012807481 38361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749835 0.0 6.0 0.0 323.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38361 1 AKOS032984484 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 323.15 322.143 1 Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1 InChI=1S/C18H18N4O2/c1-11-4-3-5-12(2)17(11)21-16(23)10-19-18(24)13-6-7-15-14(8-13)9-20-22-15/h3-9H,10H2,1-2H3,(H,19,24)(H,20,22)(H,21,23) UQFIQZREIGSTMI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 323.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H18N4O2 UQFIQZREIGSTMI-UHFFFAOYSA-N UQFIQZREIGSTMI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012807481 CCMSLIB00011432462 25386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.749826 2.0411 15.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25386 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00011432462 19033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749826 2.0411 15.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19033 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00011432462 25312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.749826 2.0411 15.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25312 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00011432462 26101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.749826 2.0411 15.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26101 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00011432462 25997 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.749826 2.0411 15.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25997 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00011432462 25545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.749826 2.0411 15.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25545 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00016211594 61929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.7498 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61929 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582282 4642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749777 38.3063 16.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4642 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00000846378 4169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.749776 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4169 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016211594 3307 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749768 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3307 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006584692 35766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74972 2.09663 12.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35766 1 Ser-HDCA ESI qToF Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584692 CCMSLIB00005464408 43826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749709 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_43826 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00005465512 17357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749703 2.58711 12.0 0.0010070801 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17357 1 """(4R)-4-((3R,5S,6S,7R,8R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 389.269 424.283 1 C[C@@H]([C@H]1CCC2[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17-,18+,20+,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O6 COCMFMBNEAMQMA-KRVSPHHKSA-N COCMFMBNEAMQMA Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465512 CCMSLIB00016343490 10960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749701 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10960 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 10946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749701 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10946 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 10959 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749701 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10959 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 10943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749701 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10943 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016211594 54736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.749695 3.72374 7.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54736 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582342 60696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749657 2.26661 9.0 0.0010070801 444.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60696 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582342 CCMSLIB00005435514 78638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749641 0.0 12.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78638 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435514 CCMSLIB00013641101 70454 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.749627 30.96978 6.0 0.014007568 452.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70454 1 3-hydroxyoctadecanoyl glutamic acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 452.298 429.309 1 CCCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1""" """InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18-21(26)24-20(23(29)30)16-17-22(27)28/h19-20,25H,2-18H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t19?,20-/m0/s1 [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 452.298 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H43NO6 CRXUTEURYZVWIY-ANYOKISRSA-N CRXUTEURYZVWIY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641101 CCMSLIB00000846378 54163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.749579 4.95786 7.0 0.0010070801 203.127 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54163 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006581999 35238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749578 3.7318 12.0 0.001953125 523.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35238 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581999 CCMSLIB00006581999 35287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749578 3.7318 12.0 0.001953125 523.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35287 1 Ornithine-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.374 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 ILAZJIONVQDFKK-KHUVAGFZSA-N ILAZJIONVQDFKK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581999 CCMSLIB00006584307 60723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749577 0.0 11.0 0.0 454.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60723 1 Pro-DCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 454.332 489.345 1 C[C@H](CCC(N1CCCC1C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO5/c1-17(6-11-26(33)30-14-4-5-24(30)27(34)35)21-9-10-22-20-8-7-18-15-19(31)12-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 454.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 BHWXBRBFQBOUAF-AHCXIMKTSA-N BHWXBRBFQBOUAF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584307 CCMSLIB00006582116 39014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749555 39.5819 12.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39014 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00000846378 66650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749515 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66650 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016341908 36906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749507 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36906 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 36914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749507 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36914 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 36883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749507 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36883 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016343490 996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749412 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_996 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749412 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_994 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749412 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_960 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749412 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_971 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 64242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749408 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64242 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 64257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749408 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64257 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 64245 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749408 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64245 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 64256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749408 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64256 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016211594 36827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.749402 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36827 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011435316 48614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749393 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48614 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 48556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749393 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48556 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 82604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749393 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82604 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 82423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749393 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82423 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 82429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749393 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82429 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 82981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749393 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82981 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 82796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749393 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82796 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 48667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749393 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48667 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00011435316 82704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749393 3.37678 6.0 0.0010070801 298.238 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82704 1 Thr-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 298.237 315.241 1 CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 298.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H33NO4 ACUZWVDYHLEMMG-UHFFFAOYSA-N ACUZWVDYHLEMMG Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435316 CCMSLIB00016339611 68463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68463 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 29298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29298 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 30706 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30706 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 29594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29594 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 29323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29323 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 30707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30707 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 29392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29392 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 29575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29575 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 29710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29710 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 30714 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30714 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 29417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29417 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 68318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68318 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 29505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29505 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 68367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68367 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 68380 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68380 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 68529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68529 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 68473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68473 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 29679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29679 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 29349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_29349 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 68429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68429 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 68330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68330 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 68341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.749308 0.0 11.0 0.0 257.16 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_68341 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00012176430 61802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749289 5.32974 6.0 0.0009918213 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_61802 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00005883288 771 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.749241 2.09421 12.0 0.0009765625 466.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_771 1 GLYCOCHOLATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 466.316 0.0 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 1 Positive GNPS-LIBRARY 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883288 CCMSLIB00011432456 33205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749231 0.0 18.0 0.0 465.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33205 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00011432464 37929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749218 1.82044 14.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37929 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 37993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749218 1.82044 14.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37993 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 37991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749218 1.82044 14.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37991 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 37939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.749218 1.82044 14.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37939 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00016343490 15502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74916 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15502 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 15510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74916 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15510 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 15511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74916 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15511 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 15499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74916 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15499 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00006114412 38619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.749148 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38619 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005464408 44251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.749113 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44251 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00006584194 85365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74907 0.0 8.0 0.0 454.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85365 1 Pro-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 454.332 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 454.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584194 CCMSLIB00000846378 44564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748974 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44564 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00011432522 31778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.748918 1.72722 12.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31778 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 63850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748918 1.72722 12.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63850 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 14534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748918 1.72722 12.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14534 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 31782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.748918 1.72722 12.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31782 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 14530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748918 1.72722 12.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14530 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00011432522 63854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748918 1.72722 12.0 0.0009765625 565.397 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63854 1 Arg-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 565.396 564.389 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 1 Positive BILELIB19 565.396 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N4O6 VFJSXFXCQQBGTM-PUSGEFJRSA-N VFJSXFXCQQBGTM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432522 CCMSLIB00003136870 87444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748873 3.55528 10.0 0.0010070801 283.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87444 1 Spectral Match to Elaidic acid from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 0.0 1 112798 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00016343490 63550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748688 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63550 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 63519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748688 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63519 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 63551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748688 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63551 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 63526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748688 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63526 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00000846378 4294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.748631 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4294 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00013641007 69242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.748615 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69242 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013583465 84388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748569 0.0 11.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84388 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00000846378 55799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74845 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55799 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 39970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748404 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39970 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00005435514 773 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748361 0.0 18.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_773 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435514 CCMSLIB00012079085 35263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748344 2.03719 11.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35263 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00006581990 36612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748331 0.0 12.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36612 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581990 CCMSLIB00006581990 36620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748331 0.0 12.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36620 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581990 CCMSLIB00006581990 36617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748331 0.0 12.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36617 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581990 CCMSLIB00011432557 29189 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29189 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29128 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29048 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29076 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29037 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29258 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29095 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29026 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29008 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29135 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29149 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 55256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55256 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 28969 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28969 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 28926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28926 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29136 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 55295 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55295 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 55293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55293 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 55277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55277 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29190 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 55279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55279 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29269 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 28984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28984 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 28960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28960 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29111 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29111 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 28964 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28964 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 28944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28944 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29088 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 28953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28953 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 55275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55275 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29082 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29222 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 55253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55253 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29195 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29039 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29167 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 55219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55219 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 55217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55217 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29252 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29182 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 55270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55270 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 55240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55240 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 55213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55213 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 28958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28958 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 29147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748323 0.0 17.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29147 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00016341908 16516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748301 1.85824 7.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16516 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 16530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748301 1.85824 7.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16530 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 16467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748301 1.85824 7.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16467 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00000846378 54719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748278 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_54719 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006584824 6867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74821 1.98501 13.0 0.0010070801 507.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6867 1 Asn-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H46N2O6/c1-15(4-7-24(34)30-21(26(35)36)14-23(29)33)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(31)12-16(27)13-22(25)32/h15-22,25,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 CHFOVLMTXSAFKC-AIWLQGPISA-N CHFOVLMTXSAFKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584824 CCMSLIB00010010885 61891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.748179 0.0 7.0 0.0 312.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61891 1 Gly-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.253 311.246 1 O=C(NCC(O)=O)CCCCCCCC=CCCCCCC InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h7-8H,2-6,9-16H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.253 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H33NO3 YWPIANMBCWTPEE-UHFFFAOYSA-N YWPIANMBCWTPEE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010885 CCMSLIB00005435551 40207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.748179 0.0 9.0 0.0 359.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40207 1 lithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 359.294 376.298 1 434-13-9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20+,21+,23?,24?/m1/s1 1 Positive BILELIB19 359.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N SMEROWZSTRWXGI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435551 CCMSLIB00005465831 65507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74816 0.0 12.0 0.0 423.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65507 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 423.31 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 423.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465831 CCMSLIB00011432747 26628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.748122 1.86246 6.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26628 1 Met-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432747 CCMSLIB00005464408 59386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.747994 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_59386 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00006582247 67852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747958 2.26661 9.0 0.0010070801 444.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67852 1 Ala-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582247 CCMSLIB00016211594 79958 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.747924 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_79958 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00000846378 36292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.747871 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36292 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00003135674 85580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747792 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85580 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135674 CCMSLIB00003135674 85576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747792 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85576 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135674 CCMSLIB00003135674 85567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747792 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85567 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135674 CCMSLIB00003135674 85557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747792 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85557 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135674 CCMSLIB00000846378 85942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.747791 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85942 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006122424 32010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747782 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32010 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 31726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747782 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31726 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 32196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747782 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32196 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 31905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747782 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31905 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 31632 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747782 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31632 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 32139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747782 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32139 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 31800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747782 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31800 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 32084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747782 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32084 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00006122424 31682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747782 0.0 8.0 0.0 245.234 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31682 1 N1-Acetylspermine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.234 0.0 1 C/C(=N/CCCNCCCCNCCCN)/O InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N GUNURVWAJRRUAV Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122424 CCMSLIB00005467949 33177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747688 0.0 11.0 0.0 537.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33177 1 Glutamine conjugated cholic acid LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 537.354 0.0 1 Glutamine conjugated cholic acid C[CH](CCC(N[CH](CCC(N)=O)C(O)=O)=O)[CH]1CC[C]2([H])[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38) 3 Positive GNPS-LIBRARY 537.354 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C29H48N2O7 CNGHUSPOYWEVTQ-UHFFFAOYSA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467949 CCMSLIB00011434814 30418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74768 0.0 7.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30418 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 46118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74768 0.0 7.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46118 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 30437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74768 0.0 7.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30437 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 30160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74768 0.0 7.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_30160 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 46157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74768 0.0 7.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_46157 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 45564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74768 0.0 7.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_45564 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00013640870 4518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.747581 8.32456 6.0 0.0019989014 240.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4518 1 3-hydroxypentanoyl 5-aminovaleric acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 240.121 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 240.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640870 CCMSLIB00013640870 4495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.747581 8.32456 6.0 0.0019989014 240.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4495 1 3-hydroxypentanoyl 5-aminovaleric acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 240.121 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 240.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640870 CCMSLIB00013640870 4537 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.747581 8.32456 6.0 0.0019989014 240.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4537 1 3-hydroxypentanoyl 5-aminovaleric acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 240.121 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 240.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640870 CCMSLIB00013640870 4472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.747581 8.32456 6.0 0.0019989014 240.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4472 1 3-hydroxypentanoyl 5-aminovaleric acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 240.121 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 240.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640870 CCMSLIB00006582454 77661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747524 39.5819 14.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77661 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582454 CCMSLIB00000846378 61774 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.747496 4.95786 7.0 0.0010070801 203.127 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61774 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016341775 3378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747482 1.96378 9.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3378 1 Dopamine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.368 527.361 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1454 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-20-10-12-29(4)19(15-20)16-25(32)27-22-8-7-21(18(3)6-9-26(33)34)30(22,5)13-11-23(27)29/h17-25,27,31-32H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 YONLLRSOPWDTIX-CCEQHBSDSA-N YONLLRSOPWDTIX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341775 CCMSLIB00013641012 69205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747441 5.25394 6.0 0.0020141602 383.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69205 1 3-hydroxy-cis-13-octadecenoyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 383.362 382.356 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCCCCN """InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-22(26)21-23(27)25-20-17-14-16-19-24/h5-6,22,26H,2-4,7-21,24H2,1H3,(H,25,27)/b6-5-""" """InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-22(26)21-23(27)25-20-17-14-16-19-24/h5-6,22,26H,2-4,7-21,24H2,1H3,(H,25,27)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 383.362 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H46N2O2 FMKQYUWJCIVPIG-WAYWQWQTSA-N FMKQYUWJCIVPIG Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641012 CCMSLIB00013641012 86061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.747441 5.25394 6.0 0.0020141602 383.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_86061 1 3-hydroxy-cis-13-octadecenoyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 383.362 382.356 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCCCCN """InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-22(26)21-23(27)25-20-17-14-16-19-24/h5-6,22,26H,2-4,7-21,24H2,1H3,(H,25,27)/b6-5-""" """InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-22(26)21-23(27)25-20-17-14-16-19-24/h5-6,22,26H,2-4,7-21,24H2,1H3,(H,25,27)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 383.362 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H46N2O2 FMKQYUWJCIVPIG-WAYWQWQTSA-N FMKQYUWJCIVPIG Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641012 CCMSLIB00016341971 18605 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747404 2.05379 7.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18605 1 Proline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 490.352 489.345 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47NO5/c1-17(6-9-25(32)33)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)31)30-14-4-5-23(30)27(34)35/h17-24,26,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO5 NRWGNVIJVMUVAB-PRGAIKFVSA-N NRWGNVIJVMUVAB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341971 CCMSLIB00011432575 85420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74738 3.65955 10.0 0.0020141602 550.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85420 1 Cit-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 550.385 549.378 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NC(NCCC[C@@H](C(O)=O)N)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1 InChI=1S/C30H51N3O6/c1-17(6-9-25(36)33-28(39)32-14-4-5-23(31)27(37)38)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-24(26)35/h17-24,26,34-35H,4-16,31H2,1-3H3,(H,37,38)(H2,32,33,36,39)/t17-,18?,19-,20-,21+,22+,23+,24-,26+,29+,30-/m1/s1 1 Positive BILELIB19 550.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51N3O6 XPORNVNQXGCFIS-CGHINTFDSA-N XPORNVNQXGCFIS Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432575 CCMSLIB00016343490 12181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747374 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12181 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 12182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747374 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12182 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 12169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747374 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12169 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 12166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747374 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12166 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016341671 21496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.747347 0.0 8.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21496 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 21519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.747347 0.0 8.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21519 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 21508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.747347 0.0 8.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21508 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341888 41211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.747344 1.88181 14.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41211 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00006582703 22129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747332 5.55533 8.0 0.0029907227 538.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22129 1 Phe-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-27(36)34-26(31(39)40)17-20-7-5-4-6-8-20)22-10-11-23-28-24(14-16-32(22,23)2)33(3)15-13-21(35)18-25(33)29(37)30(28)38/h4-8,19,21-26,28-30,35,37-38H,9-18H2,1-3H3,(H,34,36)(H,39,40)/t19-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 XIKDVEJWBTZILX-CIBYOIBHSA-N XIKDVEJWBTZILX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582703 CCMSLIB00016343490 10649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747322 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10649 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 10641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747322 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10641 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 10679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747322 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10679 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 10681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747322 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10681 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00011429986 37588 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.747321 0.0 14.0 0.0 515.315 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37588 1 (((3a)-3-hydroxy-7-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 515.315 497.281 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])C(CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O)=O)=O InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19-,20+,21+,24+,25+,26-/m1/s1 1 Positive BILELIB19 515.315 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S QNRIYEYAHVEGQJ-XXWCUKRASA-N QNRIYEYAHVEGQJ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429986 CCMSLIB00011429986 37586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.747321 0.0 14.0 0.0 515.315 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37586 1 (((3a)-3-hydroxy-7-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 515.315 497.281 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])C(CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O)=O)=O InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19-,20+,21+,24+,25+,26-/m1/s1 1 Positive BILELIB19 515.315 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S QNRIYEYAHVEGQJ-XXWCUKRASA-N QNRIYEYAHVEGQJ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429986 CCMSLIB00006583965 16347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747317 1.98891 16.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16347 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583965 CCMSLIB00016341749 55339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747296 1.98891 6.0 0.0010070801 506.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55339 1 Proline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 506.348 505.34 1 3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1261 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47NO6/c1-16(6-9-25(33)34)19-7-8-20-26-21(15-24(32)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)31)30-12-4-5-22(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 506.348 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO6 IZRXKIORXYZUPA-DCUKCSHJSA-N IZRXKIORXYZUPA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341749 CCMSLIB00003137402 55356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74727 0.0 8.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55356 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00000846378 57735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.747253 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57735 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 38623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.74725 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38623 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016347745 30693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.747235 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30693 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00013576591 2984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.747196 1.55448 7.0 0.0009765625 628.224 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2984 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 628.223 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 628.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576591 CCMSLIB00000846378 81145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.747188 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81145 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 56967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.747184 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_56967 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00011432577 6893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747147 3.519 7.0 0.0020141602 572.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6893 1 Cit-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 572.367 549.378 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NC(NCCC[C@@H](C(O)=O)N)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1 InChI=1S/C30H51N3O6/c1-17(6-9-25(36)33-28(39)32-14-4-5-23(31)27(37)38)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-24(26)35/h17-24,26,34-35H,4-16,31H2,1-3H3,(H,37,38)(H2,32,33,36,39)/t17-,18?,19-,20-,21+,22+,23+,24-,26+,29+,30-/m1/s1 1 Positive BILELIB19 572.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51N3O6 XPORNVNQXGCFIS-CGHINTFDSA-N XPORNVNQXGCFIS Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432577 CCMSLIB00000846378 70031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.747135 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70031 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016339548 52477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.747126 0.0 6.0 0.0 238.119 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52477 1 Candidate Histidine-C5:1 (delta mass:82.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 238.119 238.119 0 CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 238.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H15N3O3 QYGMSPHUFQWFPP-UHFFFAOYSA-N QYGMSPHUFQWFPP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339548 CCMSLIB00016339548 52485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.747126 0.0 6.0 0.0 238.119 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52485 1 Candidate Histidine-C5:1 (delta mass:82.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 238.119 238.119 0 CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 238.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H15N3O3 QYGMSPHUFQWFPP-UHFFFAOYSA-N QYGMSPHUFQWFPP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339548 CCMSLIB00016339548 52489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.747126 0.0 6.0 0.0 238.119 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52489 1 Candidate Histidine-C5:1 (delta mass:82.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 238.119 238.119 0 CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 238.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H15N3O3 QYGMSPHUFQWFPP-UHFFFAOYSA-N QYGMSPHUFQWFPP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339548 CCMSLIB00016343490 3087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.747093 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3087 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 3063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.747093 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3063 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 3086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.747093 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3086 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 3069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.747093 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3069 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00010113456 79745 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747085 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79745 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00016343490 30030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747083 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30030 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 30038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747083 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30038 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 30056 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747083 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30056 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 30055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747083 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30055 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016341749 18041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747081 0.0 11.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18041 1 Proline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 506.348 505.34 1 3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1261 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47NO6/c1-16(6-9-25(33)34)19-7-8-20-26-21(15-24(32)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)31)30-12-4-5-22(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 506.348 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO6 IZRXKIORXYZUPA-DCUKCSHJSA-N IZRXKIORXYZUPA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341749 CCMSLIB00003135674 79244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747063 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79244 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135674 CCMSLIB00003135674 79263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747063 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79263 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135674 CCMSLIB00003135674 79258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747063 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79258 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135674 CCMSLIB00003135674 79232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.747063 3.75318 6.0 0.0009765625 260.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79232 1 Spectral Match to Lys-Ile from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 260.196 0.0 1 3 Positive GNPS-NIST14-MATCHES 260.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135674 CCMSLIB00016343490 49587 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747055 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49587 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 49617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747055 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49617 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 49618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747055 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49618 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 49579 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.747055 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49579 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00000846378 24696 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746976 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24696 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 56626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74695 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56626 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00013015818 12604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.746948 0.0 8.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12604 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00016341714 78103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746947 1.9062 10.0 0.0010375977 544.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78103 1 3-Hydroxyanthranilic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.327 543.32 1 3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1307 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C31H45NO7/c1-16(7-10-26(36)37)20-8-9-21-27-22(15-25(35)31(20,21)3)30(2)12-11-18(13-17(30)14-24(27)34)32-28-19(29(38)39)5-4-6-23(28)33/h4-6,16-18,20-22,24-25,27,32-35H,7-15H2,1-3H3,(H,36,37)(H,38,39)/t16-,17+,18?,20-,21+,22+,24-,25+,27+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H45NO7 XYYDWIHIGSQOAP-XGRFLASZSA-N XYYDWIHIGSQOAP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341714 CCMSLIB00016341714 78109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746947 1.9062 10.0 0.0010375977 544.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78109 1 3-Hydroxyanthranilic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.327 543.32 1 3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1307 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C31H45NO7/c1-16(7-10-26(36)37)20-8-9-21-27-22(15-25(35)31(20,21)3)30(2)12-11-18(13-17(30)14-24(27)34)32-28-19(29(38)39)5-4-6-23(28)33/h4-6,16-18,20-22,24-25,27,32-35H,7-15H2,1-3H3,(H,36,37)(H,38,39)/t16-,17+,18?,20-,21+,22+,24-,25+,27+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H45NO7 XYYDWIHIGSQOAP-XGRFLASZSA-N XYYDWIHIGSQOAP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341714 CCMSLIB00016341714 78100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746947 1.9062 10.0 0.0010375977 544.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78100 1 3-Hydroxyanthranilic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.327 543.32 1 3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1307 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C31H45NO7/c1-16(7-10-26(36)37)20-8-9-21-27-22(15-25(35)31(20,21)3)30(2)12-11-18(13-17(30)14-24(27)34)32-28-19(29(38)39)5-4-6-23(28)33/h4-6,16-18,20-22,24-25,27,32-35H,7-15H2,1-3H3,(H,36,37)(H,38,39)/t16-,17+,18?,20-,21+,22+,24-,25+,27+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H45NO7 XYYDWIHIGSQOAP-XGRFLASZSA-N XYYDWIHIGSQOAP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341714 CCMSLIB00016341714 78106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746947 1.9062 10.0 0.0010375977 544.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78106 1 3-Hydroxyanthranilic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.327 543.32 1 3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1307 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C31H45NO7/c1-16(7-10-26(36)37)20-8-9-21-27-22(15-25(35)31(20,21)3)30(2)12-11-18(13-17(30)14-24(27)34)32-28-19(29(38)39)5-4-6-23(28)33/h4-6,16-18,20-22,24-25,27,32-35H,7-15H2,1-3H3,(H,36,37)(H,38,39)/t16-,17+,18?,20-,21+,22+,24-,25+,27+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H45NO7 XYYDWIHIGSQOAP-XGRFLASZSA-N XYYDWIHIGSQOAP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341714 CCMSLIB00005464707 56409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746929 2.93384 12.0 0.0010070801 343.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56409 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 343.263 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 343.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464707 CCMSLIB00016341908 5123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74678 1.74893 7.0 0.0009765625 558.377 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5123 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 5061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74678 1.74893 7.0 0.0009765625 558.377 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5061 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 5029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74678 1.74893 7.0 0.0009765625 558.377 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5029 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00005465350 43901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.746768 2.57378 11.0 0.0010070801 391.285 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43901 1 """(4R)-4-((5S,7R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 391.284 390.277 1 [H][C@@]1([C@H](O)C[C@@H]2[C@]3(C)CCC(C2)=O)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17-,18+,19+,20-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 KNVADAPHVNKTEP-LIMNXCBBSA-N KNVADAPHVNKTEP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465350 CCMSLIB00011432534 25906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25906 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25700 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25922 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25940 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 26221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26221 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 26287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26287 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25493 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25672 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25989 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25795 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25772 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 26030 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26030 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 26272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26272 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25607 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25328 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25868 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25552 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25457 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 26085 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26085 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 26044 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26044 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25561 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 25349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.746759 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25349 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011435682 86731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.746752 2.0125 6.0 0.0010070801 500.414 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86731 1 Met-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 500.413 499.406 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O InChI=1S/C29H57NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)30-27(29(32)33)25-26-34-2/h27H,3-26H2,1-2H3,(H,30,31)(H,32,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 500.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H57NO3S NNAYSWXCHSXESJ-UHFFFAOYSA-N NNAYSWXCHSXESJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435682 CCMSLIB00011435682 6186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.746752 2.0125 6.0 0.0010070801 500.414 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6186 1 Met-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 500.413 499.406 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O InChI=1S/C29H57NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)30-27(29(32)33)25-26-34-2/h27H,3-26H2,1-2H3,(H,30,31)(H,32,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 500.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H57NO3S NNAYSWXCHSXESJ-UHFFFAOYSA-N NNAYSWXCHSXESJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435682 CCMSLIB00011435682 86654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.746752 2.0125 6.0 0.0010070801 500.414 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_86654 1 Met-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 500.413 499.406 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O InChI=1S/C29H57NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)30-27(29(32)33)25-26-34-2/h27H,3-26H2,1-2H3,(H,30,31)(H,32,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 500.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H57NO3S NNAYSWXCHSXESJ-UHFFFAOYSA-N NNAYSWXCHSXESJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435682 CCMSLIB00011435682 6140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.746752 2.0125 6.0 0.0010070801 500.414 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6140 1 Met-C24:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 500.413 499.406 1 CCCCCCCCCCCCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O InChI=1S/C29H57NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)30-27(29(32)33)25-26-34-2/h27H,3-26H2,1-2H3,(H,30,31)(H,32,33) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 500.413 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H57NO3S NNAYSWXCHSXESJ-UHFFFAOYSA-N NNAYSWXCHSXESJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435682 CCMSLIB00016211594 73921 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.746745 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73921 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013576291 8611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.746703 0.0 8.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8611 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00000846378 62843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.746654 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62843 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016341888 821 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.746634 3.65292 8.0 0.0020141602 551.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_821 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00016343490 7843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746606 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7843 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 7842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746606 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7842 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 7827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746606 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7827 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 7823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746606 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7823 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 68502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74656 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68502 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 68501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74656 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68501 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 68487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74656 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68487 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 68490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74656 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68490 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00011434996 51629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.746552 0.0 10.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51629 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 79718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.746552 0.0 10.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79718 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 79563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.746552 0.0 10.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79563 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00011434996 79688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.746552 0.0 10.0 0.0 272.27 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79688 1 spermidine-C8:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 272.27 271.262 1 CCCCCCCC(NCCCCNCCCN)=O InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-8-7-12-17-13-9-11-16/h17H,2-14,16H2,1H3,(H,18,19) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 272.27 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H33N3O PRADPSQWNASSDF-UHFFFAOYSA-N PRADPSQWNASSDF Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434996 CCMSLIB00000846378 64913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.746538 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64913 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016343490 67150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.746529 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67150 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 67125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.746529 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67125 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 67133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.746529 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67133 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 67151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.746529 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67151 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00000846378 75361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.746503 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75361 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006582086 62596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.746491 1.98117 13.0 0.0010070801 508.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62596 1 Asp-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO7/c1-15(4-9-24(32)29-22(26(35)36)14-25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-27(16,2)21(18)13-23(31)28(19,20)3/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 KRXFBWAVDGDSRN-NNXRQJHTSA-N KRXFBWAVDGDSRN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582086 CCMSLIB00005463909 79171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746491 5.55208 12.0 0.0019836426 357.277 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79171 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00005463909 79000 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746491 5.55208 12.0 0.0019836426 357.277 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79000 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1 83-44-3 222528.0 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463909 CCMSLIB00006582086 62597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.746491 1.98117 13.0 0.0010070801 508.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62597 1 Asp-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO7/c1-15(4-9-24(32)29-22(26(35)36)14-25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-27(16,2)21(18)13-23(31)28(19,20)3/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 KRXFBWAVDGDSRN-NNXRQJHTSA-N KRXFBWAVDGDSRN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582086 CCMSLIB00016343490 19655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746471 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19655 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 19637 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746471 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19637 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 19627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746471 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19627 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 19654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746471 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19654 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00006584194 2897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.746469 0.0 12.0 0.0 454.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2897 1 Pro-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 454.332 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 454.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584194 CCMSLIB00000846378 54400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.746452 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54400 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00013015818 11326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.746447 0.0 9.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11326 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00011432618 32729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.746433 0.0 10.0 0.0 557.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32729 1 Phe-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 557.395 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 557.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432618 CCMSLIB00005465180 19825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746417 2.17816 15.0 0.0009765625 448.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19825 1 """N-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-N-methylglycine""" ESI qTof crude Dorrestein Emily Gentry M+H 448.342 447.335 1 [H][C@@]12CC[C@@]3(C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(C)CC(O)=O)=O)C)[H] """InChI=1S/C27H45NO4/c1-17(5-10-24(30)28(4)16-25(31)32)21-8-9-22-20-7-6-18-15-19(29)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-23,29H,5-16H2,1-4H3,(H,31,32)/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1""" 1 Positive BILELIB19 448.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO4 PPDYNVKBDBQLEM-RMXYKXGFSA-N PPDYNVKBDBQLEM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465180 CCMSLIB00000846378 70330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.746414 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70330 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016350045 21986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.746392 3.20585 6.0 0.0010070801 314.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21986 1 Phenylalanine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 314.138 313.131 1 Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1118 O=C(O)C(Cc1ccccc1)NC(Cc1ccccc1)C(=O)O InChI=1S/C18H19NO4/c20-17(21)15(11-13-7-3-1-4-8-13)19-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16,19H,11-12H2,(H,20,21)(H,22,23) 1 Positive GNPS-ALKYLAMINES-LIBRARY 314.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO4 SBQVGDNJMMPMHH-UHFFFAOYSA-N SBQVGDNJMMPMHH Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016350045 CCMSLIB00016343490 20005 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746381 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20005 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 19989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746381 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19989 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 20004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746381 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20004 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 19993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746381 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19993 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016341289 63093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.746379 32.2541 7.0 0.014007568 434.274 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63093 1 Candidate Glutamic acid-C20:4 (delta mass:286.228) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 434.288 434.288 0 CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-22(25(30)31)20-21-24(28)29/h12-19,22H,2-11,20-21H2,1H3,(H,26,27)(H,28,29)(H,30,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 434.288 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H39NO5 XNCMPBURULDEEI-UHFFFAOYSA-N XNCMPBURULDEEI Eicosanoids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341289 CCMSLIB00011432471 3404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746377 2.17329 16.0 0.0010070801 463.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3404 1 Putrescine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 463.389 462.382 1 NCCCCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O InChI=1S/C28H50N2O3/c1-18(6-9-25(33)30-15-5-4-14-29)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(31)16-19(27)17-24(26)32/h18-24,26,31-32H,4-17,29H2,1-3H3,(H,30,33)/t18-,19+,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1 1 Positive BILELIB19 463.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H50N2O3 LHLFDMOBWVGAJE-XFHNMMOESA-N LHLFDMOBWVGAJE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432471 CCMSLIB00000846378 73135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.746373 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73135 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 29083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.746363 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29083 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00013641007 40299 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74636 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40299 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 40291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74636 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40291 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 34624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74636 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34624 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 34634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74636 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_34634 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00000846378 10115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.746327 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10115 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016211594 62502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.746324 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62502 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00000846378 72916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.746314 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72916 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00005746679 31906 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.746257 0.0 6.0 0.0 291.086 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31906 1 Massbank:PR302733 (-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.086 0.0 1 O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3 Positive MASSBANK 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746679 CCMSLIB00006582022 60734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746253 0.0 8.0 0.0 571.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60734 1 Arg-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 571.383 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 571.383 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 IGVZUMPVFZKTRH-DEGPTPIDSA-N IGVZUMPVFZKTRH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582022 CCMSLIB00000846378 7315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.74625 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7315 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006582033 35170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.74625 1.98643 14.0 0.0010375977 522.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35170 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006582033 35167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.74625 1.98643 14.0 0.0010375977 522.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35167 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00016340269 22021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.746241 0.0 9.0 0.0 307.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22021 1 Candidate Arginine-C9:4 (delta mass:132.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 307.177 307.177 0 C=CC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C15H22N4O3/c1-2-3-4-5-6-7-10-13(20)19-12(14(21)22)9-8-11-18-15(16)17/h2-7,10,12H,1,8-9,11H2,(H,19,20)(H,21,22)(H4,16,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 307.177 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H22N4O3 SLFSRBWKPOTNRF-UHFFFAOYSA-N SLFSRBWKPOTNRF Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340269 CCMSLIB00016340269 22028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.746241 0.0 9.0 0.0 307.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22028 1 Candidate Arginine-C9:4 (delta mass:132.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 307.177 307.177 0 C=CC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C15H22N4O3/c1-2-3-4-5-6-7-10-13(20)19-12(14(21)22)9-8-11-18-15(16)17/h2-7,10,12H,1,8-9,11H2,(H,19,20)(H,21,22)(H4,16,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 307.177 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H22N4O3 SLFSRBWKPOTNRF-UHFFFAOYSA-N SLFSRBWKPOTNRF Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340269 CCMSLIB00016340269 21995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.746241 0.0 9.0 0.0 307.177 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21995 1 Candidate Arginine-C9:4 (delta mass:132.0578) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 307.177 307.177 0 C=CC=CC=CC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C15H22N4O3/c1-2-3-4-5-6-7-10-13(20)19-12(14(21)22)9-8-11-18-15(16)17/h2-7,10,12H,1,8-9,11H2,(H,19,20)(H,21,22)(H4,16,17,18) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 307.177 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H22N4O3 SLFSRBWKPOTNRF-UHFFFAOYSA-N SLFSRBWKPOTNRF Peptide alkaloids Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340269 CCMSLIB00012079088 31573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.74621 1.96378 15.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31573 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00013641007 13151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746179 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13151 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 61260 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.746179 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61260 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 13166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746179 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13166 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 61247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.746179 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61247 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016343490 31015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746141 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31015 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 31041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746141 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31041 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 31040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746141 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31040 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 31020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746141 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31020 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00005435542 54461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.746129 5.31416 11.0 0.0019836426 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54461 1 hyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 373.275 408.288 1 547-75-1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13?,14-,15-,16+,17+,18+,20+,21-,22+,23?,24?/m1/s1 1 Positive BILELIB19 373.275 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 DKPMWHFRUGMUKF-KWXDGCAGSA-N DKPMWHFRUGMUKF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435542 CCMSLIB00006582472 66263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.746089 2.16886 11.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66263 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582472 CCMSLIB00005464824 11519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.746084 1.70852 6.0 0.0010375977 607.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11519 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 607.309 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 607.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464824 CCMSLIB00005464824 11536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.746084 1.70852 6.0 0.0010375977 607.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11536 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 607.309 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 607.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464824 CCMSLIB00005464824 11534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.746084 1.70852 6.0 0.0010375977 607.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11534 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 607.309 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 607.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464824 CCMSLIB00016343490 1553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746055 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1553 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 1529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746055 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1529 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 1536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746055 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1536 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 1554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.746055 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_1554 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00005464545 55991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74605 2.32953 11.0 0.0010070801 432.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55991 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 432.31 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464545 CCMSLIB00016211594 45554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.745976 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45554 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432559 22135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745976 1.79713 7.0 0.0010375977 577.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22135 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 577.363 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 577.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432559 CCMSLIB00000846378 74252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.745908 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74252 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 44736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.745872 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44736 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016343490 3529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745847 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3529 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 3515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745847 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3515 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 3528 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745847 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3528 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 3511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745847 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3511 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 43612 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745831 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43612 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 43629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745831 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43629 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 43628 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745831 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43628 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 43607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745831 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43607 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00005465755 79006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74582 0.0 13.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79006 1 """(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UXWVVXDJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465755 CCMSLIB00005435582 67864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74577 2.0881 10.0 0.0010070801 482.293 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67864 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.294 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 482.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435582 CCMSLIB00005435582 40509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74577 2.0881 10.0 0.0010070801 482.293 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40509 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.294 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 482.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435582 CCMSLIB00006584514 88177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745745 6.1366 16.0 0.0030212402 492.334 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88177 1 Thr-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584514 CCMSLIB00006402335 44476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.745678 0.0 9.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_44476 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402335 CCMSLIB00006402335 40756 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745678 0.0 9.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40756 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006402335 CCMSLIB00016343490 4901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745621 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4901 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 4914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745621 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4914 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 4905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745621 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4905 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 4915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745621 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4915 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00006582119 2876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745618 2.26661 12.0 0.0010070801 444.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2876 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582119 CCMSLIB00016343490 55369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745614 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55369 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 55391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745614 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55391 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 55376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745614 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55376 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 55392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745614 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55392 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00006581639 10012 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.745503 0.0 8.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10012 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1 CCCCCCCC\C=C/CCCCCCCC(O)=O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581639 CCMSLIB00006581639 10009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.745503 0.0 8.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10009 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1 CCCCCCCC\C=C/CCCCCCCC(O)=O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581639 CCMSLIB00005464408 4995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74548 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4995 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00016343490 18513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745474 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18513 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 18508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745474 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18508 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 18522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745474 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18522 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 18523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745474 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18523 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 22196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.745455 3.8562 7.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22196 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 22215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.745455 3.8562 7.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22215 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 22216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.745455 3.8562 7.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22216 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 22203 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.745455 3.8562 7.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_22203 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 28196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745441 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28196 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 28170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745441 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28170 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 28179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745441 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28179 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 28195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745441 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28195 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00005465123 13163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74543 0.0 11.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13163 1 """((4R)-4-((3R,5S,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 430.295 465.309 1 C[C@H](CCC(NCC(O)=O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1""" 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465123 CCMSLIB00013576350 29109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.745425 0.98701 9.0 0.0009765625 989.419 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29109 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00013641476 4154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.745414 3.524 6.0 0.0009765625 277.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_4154 1 3-hydroxypropionyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 277.118 276.111 1 O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1""" """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 277.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O4 JAEUFNQTYUYTDC-LBPRGKRZSA-N JAEUFNQTYUYTDC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641476 CCMSLIB00011432710 80945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745394 0.0 12.0 0.0 596.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80945 1 Trp-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 596.406 578.372 1 C[C@H](CCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)=O)[C@H]3CC[C@@]4([H])[C@]5([H])C[C@H](O)[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C InChI=1S/C35H50N2O5/c1-20(8-11-32(40)37-30(33(41)42)16-21-19-36-29-7-5-4-6-23(21)29)25-9-10-26-24-18-31(39)28-17-22(38)12-14-35(28,3)27(24)13-15-34(25,26)2/h4-7,19-20,22,24-28,30-31,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22-,24+,25-,26+,27+,28+,30+,31+,34-,35-/m1/s1 1 Positive BILELIB19 596.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O5 CANKROYVEPINSI-FDSYGUPGSA-N CANKROYVEPINSI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432710 CCMSLIB00006582007 49476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745377 39.68492 11.0 0.018981934 478.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49476 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582007 CCMSLIB00000846378 48456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.745376 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48456 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00013640870 39731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.745364 8.32456 6.0 0.0019989014 240.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39731 1 3-hydroxypentanoyl 5-aminovaleric acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 240.121 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 240.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640870 CCMSLIB00013640870 39734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.745364 8.32456 6.0 0.0019989014 240.123 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39734 1 3-hydroxypentanoyl 5-aminovaleric acid [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 240.121 217.131 1 CCC(O)CC(=O)NCCCCC(=O)O """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)""" """InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 240.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO4 RSBYIGYXNJQRBE-UHFFFAOYSA-N RSBYIGYXNJQRBE Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640870 CCMSLIB00016211594 25134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74531 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25134 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341776 77315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745303 3.81204 8.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77315 1 Dopamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.368 527.361 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1359 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 YONLLRSOPWDTIX-CCEQHBSDSA-N YONLLRSOPWDTIX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341776 CCMSLIB00016341776 77302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745303 3.81204 8.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77302 1 Dopamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.368 527.361 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1359 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 YONLLRSOPWDTIX-CCEQHBSDSA-N YONLLRSOPWDTIX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341776 CCMSLIB00013641263 32503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745203 4.53478 8.0 0.0010070801 222.08 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32503 1 3-hydroxypropionyl methionine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 222.079 221.072 1 CSCC[C@H](NC(=O)CCO)C(=O)O """InChI=1S/C8H15NO4S/c1-14-5-3-6(8(12)13)9-7(11)2-4-10/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H15NO4S/c1-14-5-3-6(8(12)13)9-7(11)2-4-10/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 222.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4S ONHGYZMMFCIDHJ-LURJTMIESA-N ONHGYZMMFCIDHJ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641263 CCMSLIB00013641263 32487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.745203 4.53478 8.0 0.0010070801 222.08 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32487 1 3-hydroxypropionyl methionine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 222.079 221.072 1 CSCC[C@H](NC(=O)CCO)C(=O)O """InChI=1S/C8H15NO4S/c1-14-5-3-6(8(12)13)9-7(11)2-4-10/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H15NO4S/c1-14-5-3-6(8(12)13)9-7(11)2-4-10/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 222.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4S ONHGYZMMFCIDHJ-LURJTMIESA-N ONHGYZMMFCIDHJ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641263 CCMSLIB00006583869 55345 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745202 0.0 9.0 0.0 470.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55345 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 470.326 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 470.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583869 CCMSLIB00016343490 3465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745198 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3465 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 3446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745198 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3446 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 3451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745198 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3451 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 3466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745198 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_3466 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00000846378 46897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.745191 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46897 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016341804 78141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74512 0.0 16.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78141 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 78151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74512 0.0 16.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78151 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 78195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74512 0.0 16.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78195 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00006582121 6723 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745119 0.0 11.0 0.0 476.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6723 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582121 CCMSLIB00006582121 6726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745119 0.0 11.0 0.0 476.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6726 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582121 CCMSLIB00006582121 6730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745119 0.0 11.0 0.0 476.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6730 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582121 CCMSLIB00016343490 704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745113 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_704 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745113 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_705 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745113 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_691 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.745113 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_694 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016341059 63125 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.745091 36.95504 6.0 0.015014648 406.28 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63125 1 Candidate Threonine/homoserine-C20:4 (delta mass:286.2295) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 406.295 406.295 0 CCCCCCCCCCCC=CC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O InChI=1S/C24H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)25-23(21(2)26)24(28)29/h13-21,23,26H,3-12H2,1-2H3,(H,25,27)(H,28,29)/t21-,23+/m1/s1 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 406.295 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C24H39NO4 YFJRQVNPIBDYPN-GGAORHGYSA-N YFJRQVNPIBDYPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341059 CCMSLIB00000846378 40101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.745055 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40101 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006583646 20 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.745039 2.09663 12.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20 1 Ala-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23+,24-,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-WQTDFUNPSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583646 CCMSLIB00016341076 4518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744982 4.83332 6.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4518 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00011429920 1784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.744982 0.0 14.0 0.0 501.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1784 1 (((7b)-7-hydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 501.336 483.302 1 O=S(O)(CCNC(CC[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@@H](O)CC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)=O)=O InChI=1S/C26H45NO5S/c1-17(7-10-23(29)27-14-15-33(30,31)32)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-5-4-6-18(25)16-22(24)28/h17-22,24,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18?,19?,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BILELIB19 501.336 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S FQXGAETVDKJVFL-OBZSTJAVSA-N FQXGAETVDKJVFL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429920 CCMSLIB00016341076 4534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744982 4.83332 6.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4534 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 67420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744982 4.83332 6.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67420 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 4701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744982 4.83332 6.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4701 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 4721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744982 4.83332 6.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4721 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 67561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744982 4.83332 6.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67561 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 67533 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744982 4.83332 6.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67533 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 4516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744982 4.83332 6.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4516 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 4775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744982 4.83332 6.0 0.0019836426 410.412 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4775 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00000846378 78712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74495 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78712 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016343490 65507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744946 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65507 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 65498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744946 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65498 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 65495 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744946 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65495 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 65508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744946 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65508 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00000846378 65607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.744921 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_65607 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016339548 18987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.74489 0.0 6.0 0.0 238.119 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18987 1 Candidate Histidine-C5:1 (delta mass:82.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 238.119 238.119 0 CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 238.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H15N3O3 QYGMSPHUFQWFPP-UHFFFAOYSA-N QYGMSPHUFQWFPP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339548 CCMSLIB00016339548 18213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.74489 0.0 6.0 0.0 238.119 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18213 1 Candidate Histidine-C5:1 (delta mass:82.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 238.119 238.119 0 CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 238.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H15N3O3 QYGMSPHUFQWFPP-UHFFFAOYSA-N QYGMSPHUFQWFPP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339548 CCMSLIB00016339548 18236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.74489 0.0 6.0 0.0 238.119 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18236 1 Candidate Histidine-C5:1 (delta mass:82.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 238.119 238.119 0 CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 238.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H15N3O3 QYGMSPHUFQWFPP-UHFFFAOYSA-N QYGMSPHUFQWFPP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339548 CCMSLIB00016339548 79928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74489 0.0 6.0 0.0 238.119 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79928 1 Candidate Histidine-C5:1 (delta mass:82.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 238.119 238.119 0 CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 238.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H15N3O3 QYGMSPHUFQWFPP-UHFFFAOYSA-N QYGMSPHUFQWFPP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339548 CCMSLIB00016339548 80351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74489 0.0 6.0 0.0 238.119 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80351 1 Candidate Histidine-C5:1 (delta mass:82.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 238.119 238.119 0 CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 238.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H15N3O3 QYGMSPHUFQWFPP-UHFFFAOYSA-N QYGMSPHUFQWFPP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339548 CCMSLIB00016339548 79943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74489 0.0 6.0 0.0 238.119 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79943 1 Candidate Histidine-C5:1 (delta mass:82.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 238.119 238.119 0 CCC=CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C11H15N3O3/c1-2-3-4-10(15)14-9(11(16)17)5-8-6-12-7-13-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)(H,14,15)(H,16,17) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 238.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H15N3O3 QYGMSPHUFQWFPP-UHFFFAOYSA-N QYGMSPHUFQWFPP Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339548 CCMSLIB00011432509 469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744879 0.0 14.0 0.0 593.5 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_469 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00005465571 5559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.744789 1.75759 18.0 0.0010375977 590.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5559 1 """2-((4R)-N-benzyl-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 590.351 589.344 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(CC5=CC=CC=C5)CCS(=O)(O)=O)=O)C """InChI=1S/C33H51NO6S/c1-22(9-12-30(37)34(17-18-41(38,39)40)21-23-7-5-4-6-8-23)26-10-11-27-31-28(14-16-33(26,27)3)32(2)15-13-25(35)19-24(32)20-29(31)36/h4-8,22,24-29,31,35-36H,9-21H2,1-3H3,(H,38,39,40)/t22-,24+,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1""" 1 Positive BILELIB19 590.351 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6S HVNRNWTTWOOXEC-KEWKXRTMSA-N HVNRNWTTWOOXEC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465571 CCMSLIB00016343490 26676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74478 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26676 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74478 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26708 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74478 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26709 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74478 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26685 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744754 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23469 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23490 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744754 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23490 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744754 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23489 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23465 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744754 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23465 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 18662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744687 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18662 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 18633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744687 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18633 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 18644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744687 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18644 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 18663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744687 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18663 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 85472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744664 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85472 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 85481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744664 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85481 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 85482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744664 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85482 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 85468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744664 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85468 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00005435532 46459 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.744623 0.0 9.0 0.0 434.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46459 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00016351893 49029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.744581 0.0 7.0 0.0 244.227 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49029 1 6-aminocaproic acid_Octanal (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 244.227 243.22 1 Octanal_Amine_batch3_P3_A8.mzML:scan:648 CCCCCCCCNCCCCCC(=O)O InChI=1S/C14H29NO2/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14(16)17/h15H,2-13H2,1H3,(H,16,17) 1 Positive GNPS-ALKYLAMINES-LIBRARY 244.227 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H29NO2 IEOXDRDWMKEMMG-UHFFFAOYSA-N IEOXDRDWMKEMMG Fatty Acids and Conjugates Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016351893 CCMSLIB00011432467 14284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744574 0.0 9.0 0.0 449.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14284 1 1,3-diaminopropane-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 449.374 448.366 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O3/c1-17(5-8-24(32)29-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,30-31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1 1 Positive BILELIB19 449.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O3 CKINLYUESGTGNK-KYNCMJSCSA-N CKINLYUESGTGNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432467 CCMSLIB00005464716 54994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744516 0.0 13.0 0.0 373.273 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54994 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 373.273 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464716 CCMSLIB00016343490 12479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744503 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12479 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 12478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744503 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12478 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 12450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744503 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12450 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 12439 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744503 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12439 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00000846378 58849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.744485 4.95786 7.0 0.0010070801 203.127 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_58849 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016358031 56551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.744394 17.30658 14.0 0.010009766 578.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56551 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 56547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.744394 17.30658 14.0 0.010009766 578.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56547 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 56540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.744394 17.30658 14.0 0.010009766 578.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56540 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 56556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.744394 17.30658 14.0 0.010009766 578.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56556 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 56554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.744394 17.30658 14.0 0.010009766 578.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56554 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 56542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.744394 17.30658 14.0 0.010009766 578.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56542 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 56549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.744394 17.30658 14.0 0.010009766 578.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56549 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00016358031 56544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.744394 17.30658 14.0 0.010009766 578.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56544 1 Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 578.379 577.373 1 3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 578.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H51N3O7 HTOUYFDKEMOIHG-QJBZSPRHSA-N HTOUYFDKEMOIHG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016358031 CCMSLIB00006582354 80932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744386 4.02878 17.0 0.0019836426 492.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80932 1 Val-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 DWKUILAFNXKAFN-VBPAPOGFSA-N DWKUILAFNXKAFN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582354 CCMSLIB00000846378 35631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744382 4.95786 6.0 0.0010070801 203.127 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35631 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016338943 82138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744374 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82138 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 82280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744374 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82280 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 48685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744374 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48685 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 82440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744374 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82440 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 48375 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744374 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48375 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 82836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744374 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82836 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 49081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744374 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49081 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00016338943 48463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.744374 5.27206 7.0 0.0009918213 188.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48463 1 Candidate GABA-C5:0 (delta mass:84.0574) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 188.128 188.128 0 CCCCC(=O)NCCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-7(10)9-6-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 188.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H15NO3 GCJVTAQXNKLZRD-UHFFFAOYSA-N GCJVTAQXNKLZRD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016338943 CCMSLIB00000846378 85329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.744345 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85329 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00005765229 39428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744317 0.0 6.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39428 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00005765229 39238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744317 0.0 6.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39238 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00005765229 39422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744317 0.0 6.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39422 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00005765229 39287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744317 0.0 6.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39287 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00005765229 39222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744317 0.0 6.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39222 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00005765229 39405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744317 0.0 6.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39405 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00005765229 39435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744317 0.0 6.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39435 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00005765229 39286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.744317 0.0 6.0 0.0 302.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39286 1 Massbank:LU100202 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765229 CCMSLIB00016341890 17712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744283 5.66031 10.0 0.0029907227 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17712 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00006582759 6575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.744268 0.0 11.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6575 1 Ala-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23-,24+,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-GEXUUMCBSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582759 CCMSLIB00006582759 79641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744268 0.0 11.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79641 1 Ala-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23-,24+,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-GEXUUMCBSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582759 CCMSLIB00016343490 23764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74425 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23764 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74425 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23746 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23736 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74425 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23736 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74425 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_23765 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016341807 22356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744223 1.88181 12.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22356 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00005463904 6903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744065 0.0 10.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6903 1 CHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 391.284 408.288 1 81-25-4 221493.0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463904 CCMSLIB00000846378 4348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.744054 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4348 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016343490 35476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744041 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35476 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 35464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744041 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35464 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 34935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744041 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34935 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 34934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744041 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34934 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 34917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744041 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34917 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 35502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744041 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35502 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 35503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744041 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35503 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 34911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.744041 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_34911 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 18763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74401 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18763 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 18794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74401 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18794 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 18795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74401 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18795 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 18772 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74401 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18772 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00000846378 32294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.743928 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32294 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00005465139 53556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74389 0.0 13.0 0.0 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53556 1 """(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.268 406.272 1 O[C@H]1CC[C@@]2(C)[C@H](C[C@H](O)[C@]([C@H]3[C@@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC3)([H])[C@@H]2CC4=O)C1 """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.268 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-BENKZWDNSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465139 CCMSLIB00016343490 23471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.743863 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23471 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.743863 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23452 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23445 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.743863 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23445 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.743863 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23472 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00011432770 56699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.743849 0.0 20.0 0.0 497.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56699 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 497.359 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 497.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432770 CCMSLIB00011432770 55965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743849 0.0 20.0 0.0 497.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55965 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 497.359 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 497.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432770 CCMSLIB00011432770 56018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743849 0.0 20.0 0.0 497.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56018 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 497.359 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 497.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432770 CCMSLIB00011432770 56730 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.743849 0.0 20.0 0.0 497.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56730 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 497.359 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 497.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432770 CCMSLIB00011432770 56830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.743849 0.0 20.0 0.0 497.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56830 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 497.359 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 497.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432770 CCMSLIB00011432770 56147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743849 0.0 20.0 0.0 497.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56147 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 497.359 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 497.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432770 CCMSLIB00016347745 523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.743796 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_523 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00005465439 69983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743782 2.71235 13.0 0.0010070801 371.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69983 1 """methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 371.294 388.298 1 [H][C@@]12CC[C@]3([H])C=CCC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@]2(CC[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H40O3 HDXFKPPIKDSQGU-HFCBJCDPSA-N HDXFKPPIKDSQGU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465439 CCMSLIB00005464788 9991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.743772 0.0 11.0 0.0 371.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9991 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.258 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 371.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464788 CCMSLIB00010111331 37741 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.743743 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37741 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00016341971 35792 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.743685 4.10758 9.0 0.0020141602 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35792 1 Proline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 490.352 489.345 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47NO5/c1-17(6-9-25(32)33)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)31)30-14-4-5-23(30)27(34)35/h17-24,26,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO5 NRWGNVIJVMUVAB-PRGAIKFVSA-N NRWGNVIJVMUVAB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341971 CCMSLIB00013576291 23097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.743597 0.0 8.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_23097 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00016343490 26998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.743547 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26998 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.743547 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26985 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.743547 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26988 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.743547 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26999 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 40387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743467 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40387 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00011429920 62873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.743467 2.00879 15.0 0.0010070801 501.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62873 1 (((7b)-7-hydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 501.336 483.302 1 O=S(O)(CCNC(CC[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@@H](O)CC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)=O)=O InChI=1S/C26H45NO5S/c1-17(7-10-23(29)27-14-15-33(30,31)32)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-5-4-6-18(25)16-22(24)28/h17-22,24,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18?,19?,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BILELIB19 501.336 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S FQXGAETVDKJVFL-OBZSTJAVSA-N FQXGAETVDKJVFL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429920 CCMSLIB00016343490 40386 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743467 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40386 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 40359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743467 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40359 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 40351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743467 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_40351 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00006584216 43392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743441 0.0 17.0 0.0 538.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43392 1 Tyr-CDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 538.352 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 2 Positive BILELIB19 538.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-NVBOXNOUSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584216 CCMSLIB00016211594 35289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.743375 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_35289 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 64425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.743322 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_64425 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00010111331 33328 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.743265 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33328 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00005464408 41050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.743255 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41050 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00013641423 28943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.743245 4.54576 6.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28943 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 28966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.743245 4.54576 6.0 0.0009918213 218.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28966 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013576260 60635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.743221 0.0 6.0 0.0 218.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60635 1 lauric acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 218.211 200.178 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 218.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N POULHZVOKOAJMA Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576260 CCMSLIB00016211594 69526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.743166 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69526 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005465336 5992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.743124 0.0 12.0 0.0 405.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5992 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00012748179 66097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.743116 41.68721 6.0 0.015014648 360.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66097 1 AKOS034797611 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 360.174 359.167 1 CC(C)(C)c1nc(CCNC(=O)N[C@H]2c3ccccc3C[C@H]2O)cs1 InChI=1S/C19H25N3O2S/c1-19(2,3)17-21-13(11-25-17)8-9-20-18(24)22-16-14-7-5-4-6-12(14)10-15(16)23/h4-7,11,15-16,23H,8-10H2,1-3H3,(H2,20,22,24)/t15-,16+/m1/s1 AHJFZJXTJWVPMU-CVEARBPZSA-N 1 Positive MSNLIB-POSITIVE 360.174 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H25N3O2S AHJFZJXTJWVPMU-CVEARBPZSA-N AHJFZJXTJWVPMU Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012748179 CCMSLIB00000846378 3841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.743086 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3841 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00013641007 73021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.743079 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73021 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 10354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743079 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10354 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 10330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743079 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10330 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 73026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.743079 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73026 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00016343490 71672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743063 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71672 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 71656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743063 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71656 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 71671 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743063 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71671 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 71659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.743063 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71659 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00006582404 21952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.74299 2.1973 10.0 0.0010070801 458.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21952 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 458.326 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 458.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582404 CCMSLIB00000846378 16378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.742985 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16378 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006582454 83323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742982 39.5819 14.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83323 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582454 CCMSLIB00000579740 83660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.742957 3.54938 9.0 0.0009765625 275.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83660 1 N(2) Succinyl arginine LC-ESI qTof Commercial CASMI CASMI2016 M+H 275.136 0.0 1 439968 """InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1""" 1 Positive CASMI 275.136 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579740 CCMSLIB00000579740 83642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.742957 3.54938 9.0 0.0009765625 275.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83642 1 N(2) Succinyl arginine LC-ESI qTof Commercial CASMI CASMI2016 M+H 275.136 0.0 1 439968 """InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1""" 1 Positive CASMI 275.136 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579740 CCMSLIB00000579740 83623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.742957 3.54938 9.0 0.0009765625 275.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83623 1 N(2) Succinyl arginine LC-ESI qTof Commercial CASMI CASMI2016 M+H 275.136 0.0 1 439968 """InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1""" 1 Positive CASMI 275.136 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579740 CCMSLIB00000846378 55327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.742946 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55327 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 81823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.742945 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81823 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00005738577 26942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742935 2.485 14.0 0.0010070801 405.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26942 1 Massbank:RP026603 5?-CHOLANIC ACID-3?-OL-7_12-DIONE|3-Hydroxy-7,12-diketocholanoic acid|(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a ESI qTof Isolated Massbank Massbank M+H 405.264 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1 3 Positive MASSBANK 405.264 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738577 CCMSLIB00016341671 25881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742923 0.0 7.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25881 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 25893 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742923 0.0 7.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25893 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 25851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742923 0.0 7.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25851 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00005736064 79697 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742885 0.0 8.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79697 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064 CCMSLIB00000846378 85175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.742878 4.95786 6.0 0.0010070801 203.127 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85175 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016343490 49837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742876 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49837 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 49852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742876 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49852 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 49831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742876 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49831 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 49853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742876 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49853 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00006584981 6832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742859 2.05379 10.0 0.0010070801 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6832 1 Pro-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584981 CCMSLIB00006582283 79341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742833 39.68492 12.0 0.018981934 478.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79341 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582283 CCMSLIB00016343490 64654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742816 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64654 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 64655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742816 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64655 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 64644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742816 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64644 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 64641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742816 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64641 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00006584200 9083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742815 2.26661 10.0 0.0010070801 444.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9083 1 Ser-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584200 CCMSLIB00000846378 50836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.742806 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50836 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006584004 6822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742696 2.28 9.0 0.0009765625 428.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6822 1 Ala-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-ZNFFIOPCSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584004 CCMSLIB00006581938 83824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742694 2.16859 14.0 0.0009765625 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83824 1 glycodeoxycholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 450.321 449.314 1 C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C """InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1""" WVULKSPCQVQLCU-BUXLTGKBSA-N 1 Positive GNPS-SCIEX-LIBRARY 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581938 CCMSLIB00006356631 76456 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.742684 17.7617 7.0 0.0039978027 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76456 1 sinapic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 225.08 224.068 1 O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) 1 Positive BMDMS-NP 225.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356631 CCMSLIB00005464811 80864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742659 2.72743 9.0 0.0010070801 369.243 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80864 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 369.242 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 369.242 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464811 CCMSLIB00011429920 62872 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742483 0.0 16.0 0.0 501.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62872 1 (((7b)-7-hydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 501.336 483.302 1 O=S(O)(CCNC(CC[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@@H](O)CC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)=O)=O InChI=1S/C26H45NO5S/c1-17(7-10-23(29)27-14-15-33(30,31)32)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-5-4-6-18(25)16-22(24)28/h17-22,24,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18?,19?,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BILELIB19 501.336 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S FQXGAETVDKJVFL-OBZSTJAVSA-N FQXGAETVDKJVFL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429920 CCMSLIB00000846378 38650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74247 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38650 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006356419 63783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.742402 17.7617 7.0 0.0039978027 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63783 1 sinapic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 225.08 224.068 1 O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) 1 Positive BMDMS-NP 225.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356419 CCMSLIB00006582264 36621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742319 1.93621 13.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36621 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00006582264 36613 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742319 1.93621 13.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36613 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00006582264 36618 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742319 1.93621 13.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_36618 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00011432653 37067 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742312 0.0 11.0 0.0 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37067 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432653 CCMSLIB00011432653 37058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742312 0.0 11.0 0.0 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37058 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432653 CCMSLIB00011432768 17342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742299 2.00488 7.0 0.0010070801 502.315 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17342 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 502.314 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 502.314 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432768 CCMSLIB00011432654 85346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742276 1.84827 6.0 0.0009765625 528.367 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85346 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 528.366 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.366 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432654 CCMSLIB00011432654 85400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742276 1.84827 6.0 0.0009765625 528.367 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85400 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 528.366 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.366 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432654 CCMSLIB00011432654 85356 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742276 1.84827 6.0 0.0009765625 528.367 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85356 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 528.366 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.366 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432654 CCMSLIB00016211664 60742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742266 31.6535 7.0 0.015014648 474.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60742 1 Deoxycholic-acid_3,5-Diamino-1,2,4-triazole [CCS=205.2210693359375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 474.344 473.336 1 C[C@H](CCC(=O)Nc1n[nH]c(N)n1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C26H43N5O3/c1-14(4-9-22(34)28-24-29-23(27)30-31-24)18-7-8-19-17-6-5-15-12-16(32)10-11-25(15,2)20(17)13-21(33)26(18,19)3/h14-21,32-33H,4-13H2,1-3H3,(H4,27,28,29,30,31,34)/t14-,15-,16-,17+,18-,19+,20+,21+,25+,26-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 474.344 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43N5O3 HKUJGKVAMRHZGR-CGSCHUSASA-N HKUJGKVAMRHZGR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211664 CCMSLIB00000005526 78359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742227 0.0 9.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78359 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 78389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742227 0.0 9.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78389 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 78334 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742227 0.0 9.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78334 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00013576291 28721 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742212 0.0 7.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28721 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00013583465 60022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742184 0.0 13.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60022 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00013583465 60185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.742184 0.0 13.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60185 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00011435145 17827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.742177 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17827 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 17500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.742177 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17500 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 18074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.742177 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18074 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 80956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.742177 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80956 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 80615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.742177 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80615 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00011435145 80803 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.742177 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80803 1 spermidine-C10:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435145 CCMSLIB00016340128 83586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.742128 3.58676 8.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83586 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 83489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.742128 3.58676 8.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83489 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 83609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.742128 3.58676 8.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83609 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 16039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742128 3.58676 8.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16039 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 15840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742128 3.58676 8.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15840 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 16117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742128 3.58676 8.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16117 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 16002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742128 3.58676 8.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16002 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016343490 17051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742124 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17051 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 17035 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742124 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17035 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 17050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742124 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17050 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 17038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742124 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17038 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00010113360 26338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.742017 0.0 12.0 0.0 385.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26338 1 dehydrocholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 385.237 0.0 1 CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C """InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 385.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H34O5 OHXPGWPVLFPUSM-UHFFFAOYSA-N OHXPGWPVLFPUSM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113360 CCMSLIB00000846378 71089 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74198 4.95786 6.0 0.0010070801 203.127 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71089 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016341816 37135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741977 0.0 7.0 0.0 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37135 1 Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.374 511.366 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1530 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 XETODCHEWRDFSB-IAAOSCNBSA-N XETODCHEWRDFSB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341816 CCMSLIB00003136884 11427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741972 2.15018 9.0 0.0010070801 468.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11427 1 Spectral Match to 3.alpha.,7.alpha.,12.alpha.-Trihydroxycholestanoic acid from NIST14 ESI HCD Isolated Data from Nediljko Budisa Data deposited by daniel M+NH4 468.37 0.0 1 547988 3 Positive GNPS-NIST14-MATCHES 468.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136884 CCMSLIB00006582716 79815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741872 2.05886 10.0 0.0009765625 474.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79815 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 474.321 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 474.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582716 CCMSLIB00000846378 70422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741849 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70422 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006582116 85095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741839 39.5819 12.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85095 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00000846378 70242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.741819 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_70242 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006582116 78121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741813 39.5819 12.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78121 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00016343490 14369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741796 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14369 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 14367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741796 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14367 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 14340 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741796 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14340 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 14348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741796 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14348 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00011432618 6961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74179 0.0 10.0 0.0 557.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6961 1 Phe-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 557.395 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 557.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432618 CCMSLIB00012376534 44558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741719 42.4225 9.0 0.019012451 448.15 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44558 1 SCHEMBL20255603 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 448.169 447.162 1 CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1 InChI=1S/C25H25N3O3S/c1-15(2)16-7-9-17(10-8-16)24-27-19(14-32-24)12-23(29)28-22(25(30)31)11-18-13-26-21-6-4-3-5-20(18)21/h3-10,13-15,22,26H,11-12H2,1-2H3,(H,28,29)(H,30,31)/t22-/m0/s1 UNSNHLHMJSQMSO-QFIPXVFZSA-N 1 Positive MSNLIB-POSITIVE 448.169 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H25N3O3S UNSNHLHMJSQMSO-QFIPXVFZSA-N UNSNHLHMJSQMSO Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012376534 CCMSLIB00000846378 70752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741702 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70752 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00011432549 65117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741683 1.99279 9.0 0.0010070801 505.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65117 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 505.363 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432549 CCMSLIB00011432549 65194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741683 1.99279 9.0 0.0010070801 505.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65194 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 505.363 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432549 CCMSLIB00000846378 88088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.741669 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_88088 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006582116 40563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741588 39.5819 12.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40563 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00016341749 22099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741584 0.0 11.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22099 1 Proline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 506.348 505.34 1 3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1261 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47NO6/c1-16(6-9-25(33)34)19-7-8-20-26-21(15-24(32)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)31)30-12-4-5-22(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 506.348 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO6 IZRXKIORXYZUPA-DCUKCSHJSA-N IZRXKIORXYZUPA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341749 CCMSLIB00016343490 85561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741568 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85561 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 85597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741568 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85597 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 85571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741568 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85571 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 85596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741568 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85596 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00006679326 46516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.741556 0.0 6.0 0.0 175.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46516 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00013583465 55932 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741546 0.0 12.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55932 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Aron David Hattan M-2H2O+H 357.279 392.293 1 128-13-2 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 1 Positive GNPS-LIBRARY 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013583465 CCMSLIB00011432467 21971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741508 0.0 17.0 0.0 449.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21971 1 1,3-diaminopropane-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 449.374 448.366 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O3/c1-17(5-8-24(32)29-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,30-31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1 1 Positive BILELIB19 449.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O3 CKINLYUESGTGNK-KYNCMJSCSA-N CKINLYUESGTGNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432467 CCMSLIB00000846378 83831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741499 4.95786 7.0 0.0010070801 203.127 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83831 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016343490 79249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741491 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79249 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 79237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741491 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79237 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 79281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741491 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79281 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 79280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741491 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79280 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016211594 3407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741483 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3407 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 73971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741483 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_73971 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341804 6765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741463 2.02886 17.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6765 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 6812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741463 2.02886 17.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6812 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 6754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741463 2.02886 17.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6754 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00005464408 51358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.741461 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51358 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00000846378 81142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741454 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_81142 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016343490 83620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741433 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83620 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 83591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741433 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83591 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 83619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741433 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83619 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 83581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741433 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83581 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016341890 17432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741432 3.81205 9.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17432 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00006584873 9178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74141 3.96974 11.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9178 1 Ornithine-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-PVTYGFSNSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584873 CCMSLIB00006584873 9108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74141 3.96974 11.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9108 1 Ornithine-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-PVTYGFSNSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584873 CCMSLIB00006679326 44563 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741375 0.0 6.0 0.0 175.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_44563 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00016343490 69590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741367 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69590 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 69585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741367 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69585 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 69607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741367 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69607 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 69608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741367 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69608 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016341882 16411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741351 3.54994 6.0 0.0020141602 567.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16411 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00003136619 41762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741343 16.07788 9.0 0.005004883 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41762 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00003136619 67886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741343 16.07788 9.0 0.005004883 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67886 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00006582015 32393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741307 1.98103 16.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32393 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00016343490 26016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741273 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26016 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26003 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741273 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26003 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 25992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741273 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25992 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 26017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741273 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26017 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00013641007 88157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741227 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88157 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 88165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741227 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_88165 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 81683 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741227 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81683 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 81290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741227 5.75001 6.0 0.0010070801 175.145 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81290 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00005464717 54996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741214 0.0 12.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54996 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464717 CCMSLIB00000846378 70853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.74121 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70853 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 33331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741092 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33331 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016339611 18817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18817 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 19253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19253 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 18677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18677 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 19045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19045 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 19193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19193 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 19251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19251 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 18740 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18740 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80182 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 18709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18709 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80448 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80261 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80383 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80197 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80247 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 19263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19263 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 19017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19017 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 18937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18937 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80366 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80214 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 80326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80326 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 18786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18786 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 19144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741066 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19144 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00010125465 54164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.741064 0.0 7.0 0.0 271.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54164 1 Estrone-d4 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 271.169 0.0 1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O """InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3""" 3 Positive BERKELEY-LAB 271.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O2 DNXHEGUUPJUMQT-UHFFFAOYSA-N DNXHEGUUPJUMQT Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125465 CCMSLIB00006583600 62676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.741031 0.0 12.0 0.0 540.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62676 1 Met-aMCA ESI qToF Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@@H](CCSC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-ZAQPMLJDSA-N DOWPANWFAGXAOP Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583600 CCMSLIB00005464408 87991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.741006 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87991 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00000846378 12381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.740907 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_12381 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.740898 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_185 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016341807 83883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.740859 1.88181 7.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83883 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00000846378 22491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.740784 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22491 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006583684 22097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.740715 0.0 9.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22097 1 Ile/Leu-bMCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583684 CCMSLIB00006583684 22083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.740715 0.0 9.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22083 1 Ile/Leu-bMCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583684 CCMSLIB00011432511 31522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.740528 3.90202 11.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31522 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 508.363 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432511 CCMSLIB00016341882 49965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.740504 5.27113 7.0 0.0029907227 567.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_49965 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00016341882 49992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.740504 5.27113 7.0 0.0029907227 567.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_49992 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00000846378 71905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.740483 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71905 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00011432511 35248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.740483 3.90202 14.0 0.0019836426 508.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35248 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 508.363 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432511 CCMSLIB00013576653 23289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.74048 2.51014 6.0 0.0010070801 401.203 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_23289 1 Neotame (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 401.204 378.215 1 CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 401.204 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N HLIAVLHNDJUHFG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576653 CCMSLIB00006582059 35309 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.740471 41.05791 14.0 0.018981934 462.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35309 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582059 CCMSLIB00016343490 24261 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.74041 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24261 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 24265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.74041 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24265 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 24278 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.74041 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24278 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 24279 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.74041 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24279 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00005464728 80068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.740383 0.0 11.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80068 1 """methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 C[C@@H]([C@H]1CC[C@]2(O)[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-15(5-6-21(28)30-4)18-9-12-25(29)22-19(8-11-24(18,25)3)23(2)10-7-17(26)13-16(23)14-20(22)27/h15-20,22,26-27,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,22+,23+,24-,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 BBQNKFCDPDYHLC-SEYSDJQSSA-N BBQNKFCDPDYHLC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464728 CCMSLIB00011432765 10935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.740357 0.0 9.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10935 1 Tyr-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27+,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432765 CCMSLIB00011432465 23583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.740342 1.87294 17.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23583 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00000846378 38802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.740305 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38802 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006582594 22076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.740299 1.98629 10.0 0.0010375977 522.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22076 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582594 CCMSLIB00006582594 22090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.740299 1.98629 10.0 0.0010375977 522.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22090 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582594 CCMSLIB00016343490 87413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.740298 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87413 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 87398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.740298 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87398 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 87412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.740298 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87412 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 87395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.740298 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87395 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00000846378 40849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.740267 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40849 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 67603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.740256 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67603 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 22661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.74022 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22661 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006582339 35308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.740204 39.5819 12.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35308 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582339 CCMSLIB00006582475 41734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.740201 2.28 8.0 0.0009765625 428.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41734 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582475 CCMSLIB00000846378 57383 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.740199 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57383 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00003134572 36519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.740116 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36519 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 36662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.740116 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36662 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00003134572 36638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.740116 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36638 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00006114412 33929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.740107 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33929 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006582116 26476 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.740103 39.5819 12.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26476 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00011432561 18078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.740081 1.74588 7.0 0.0009765625 559.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18078 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 559.353 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 559.353 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432561 CCMSLIB00016341888 823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.74008 3.65292 6.0 0.0020141602 551.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_823 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00016211594 74116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.740065 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74116 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00003138970 26779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.740029 0.0 11.0 0.0 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26779 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00000846378 53576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.740019 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53576 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00005435537 41727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.740016 2.4308 10.0 0.0010070801 414.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41727 1 glycoursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 414.3 449.314 1 64480-66-6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435537 CCMSLIB00000846378 1794 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.739946 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1794 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 67523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.739923 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67523 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00005464408 9025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.73992 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9025 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00000846378 33931 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.739885 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_33931 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 13283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.739859 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13283 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 35191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.73985 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35191 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006581909 296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.73979 0.0 10.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_296 1 3-oxo-5beta-cholanic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 375.289 374.282 1 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 """InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1""" KIQFUORWRVZTHT-OPTMKGCMSA-N 1 Positive GNPS-SCIEX-LIBRARY 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O3 KIQFUORWRVZTHT-OPTMKGCMSA-N KIQFUORWRVZTHT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581909 CCMSLIB00016341671 22304 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.739754 0.0 8.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22304 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 22393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.739754 0.0 8.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22393 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 22321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.739754 0.0 8.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22321 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00000846378 46518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.739749 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_46518 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00005465072 16672 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.739712 0.0 7.0 0.0 514.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16672 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 514.32 513.312 1 C[C@H](CCC(N(C)CCS(=O)(O)=O)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C27H47NO6S/c1-17(5-8-24(31)28(4)13-14-35(32,33)34)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(29)15-18(26)16-23(25)30/h17-23,25,29-30H,5-16H2,1-4H3,(H,32,33,34)/t17-,18+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1""" 1 Positive BILELIB19 514.32 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H47NO6S CJLZGUJUXDRHJQ-WGWZZZELSA-N CJLZGUJUXDRHJQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465072 CCMSLIB00011432767 780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.739705 2.1123 12.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_780 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432767 CCMSLIB00011432614 83860 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.739636 1.92017 8.0 0.0010375977 540.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83860 1 Phe-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 540.368 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 540.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432614 CCMSLIB00000846378 87411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.739618 4.95786 7.0 0.0010070801 203.127 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_87411 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 35013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.739607 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35013 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00011432635 85422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.739576 3.66871 11.0 0.001953125 532.376 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85422 1 Cit-DCA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 532.374 549.378 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NC(NCCC[C@@H](C(O)=O)N)=O)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]([H])2C1 InChI=1S/C30H51N3O6/c1-17(6-11-26(36)33-28(39)32-14-4-5-24(31)27(37)38)21-9-10-22-20-8-7-18-15-19(34)12-13-29(18,2)23(20)16-25(35)30(21,22)3/h17-25,34-35H,4-16,31H2,1-3H3,(H,37,38)(H2,32,33,36,39)/t17-,18-,19-,20+,21-,22+,23+,24+,25+,29+,30-/m1/s1 1 Positive BILELIB19 532.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51N3O6 FDKCSJVDVCLEKY-HZPFSXGQSA-N FDKCSJVDVCLEKY Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432635 CCMSLIB00016343490 23768 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.739576 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23768 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.739576 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23782 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.739576 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23783 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 23763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.739576 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23763 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00013576229 28919 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.73957 1.69765 8.0 0.0010375977 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_28919 1 hesperidin (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 611.196 610.19 1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 611.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576229 CCMSLIB00000846378 78664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.739549 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78664 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006582454 25832 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.739535 39.5819 14.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25832 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582454 CCMSLIB00005464707 25306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.739516 0.0 12.0 0.0 343.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25306 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 343.263 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 343.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464707 CCMSLIB00016341908 87764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.739493 1.85824 12.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87764 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 87695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.739493 1.85824 12.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87695 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 87755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.739493 1.85824 12.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87755 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00011432634 6892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.739463 3.65955 11.0 0.0020141602 550.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6892 1 Cit-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 550.385 549.378 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NC(NCCC[C@@H](C(O)=O)N)=O)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]([H])2C1 InChI=1S/C30H51N3O6/c1-17(6-11-26(36)33-28(39)32-14-4-5-24(31)27(37)38)21-9-10-22-20-8-7-18-15-19(34)12-13-29(18,2)23(20)16-25(35)30(21,22)3/h17-25,34-35H,4-16,31H2,1-3H3,(H,37,38)(H2,32,33,36,39)/t17-,18-,19-,20+,21-,22+,23+,24+,25+,29+,30-/m1/s1 1 Positive BILELIB19 550.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51N3O6 FDKCSJVDVCLEKY-HZPFSXGQSA-N FDKCSJVDVCLEKY Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432634 CCMSLIB00003136765 56127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.739438 0.0 8.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56127 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00003136765 56130 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.739438 0.0 8.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56130 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00004704780 59753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.739416 2.47248 16.0 0.0010070801 407.315 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59753 1 Methyl Deoxycholate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF013717 [M+H]+ 407.316 0.0 1 COC(=O)CCC(C)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15?,16-,17-,18?,19?,20?,21?,22+,24+,25-/m1/s1 3 positive MONA 407.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O4 ZHUOOEGSSFNTNP-HWAYZWBCSA-N ZHUOOEGSSFNTNP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004704780 CCMSLIB00016211594 85397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.739305 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85397 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006112943 26133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.739271 0.0 11.0 0.0 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26133 1 Glycochenodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112943 CCMSLIB00005464816 35550 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.739064 1.75473 6.0 0.0010375977 591.313 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35550 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 591.314 568.325 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 591.314 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O10 NNEIBJNHWVDJBA-GYSLYLNXSA-N NNEIBJNHWVDJBA Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464816 CCMSLIB00005464816 35553 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.739064 1.75473 6.0 0.0010375977 591.313 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_35553 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 591.314 568.325 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 591.314 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O10 NNEIBJNHWVDJBA-GYSLYLNXSA-N NNEIBJNHWVDJBA Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464816 CCMSLIB00006584090 9135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.739018 6.2786 10.0 0.0029907227 476.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9135 1 Thr-CDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584090 CCMSLIB00005464980 14829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.738913 2.71235 12.0 0.0010070801 371.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14829 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.294 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464980 CCMSLIB00016341718 24128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.738872 25.98346 10.0 0.013000488 500.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24128 1 Aminophenol_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 500.337 499.33 1 3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1435 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C30H45NO5/c1-17(4-11-27(35)36)22-9-10-23-28-24(16-26(34)30(22,23)3)29(2)13-12-20(14-18(29)15-25(28)33)31-19-5-7-21(32)8-6-19/h5-8,17-18,20,22-26,28,31-34H,4,9-16H2,1-3H3,(H,35,36)/t17-,18+,20?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 500.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO5 PXHNMSFSJFTSTP-CACPRZOKSA-N PXHNMSFSJFTSTP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341718 CCMSLIB00016341718 24150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.738872 25.98346 10.0 0.013000488 500.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24150 1 Aminophenol_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 500.337 499.33 1 3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1435 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C30H45NO5/c1-17(4-11-27(35)36)22-9-10-23-28-24(16-26(34)30(22,23)3)29(2)13-12-20(14-18(29)15-25(28)33)31-19-5-7-21(32)8-6-19/h5-8,17-18,20,22-26,28,31-34H,4,9-16H2,1-3H3,(H,35,36)/t17-,18+,20?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 500.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO5 PXHNMSFSJFTSTP-CACPRZOKSA-N PXHNMSFSJFTSTP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341718 CCMSLIB00006582689 19268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.738859 1.93621 12.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19268 1 Ile/Leu-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@@H](C(C)CC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-SVFKDTAFSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582689 CCMSLIB00006582689 19258 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.738859 1.93621 12.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19258 1 Ile/Leu-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@@H](C(C)CC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-SVFKDTAFSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582689 CCMSLIB00016211594 54639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738832 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54639 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00000846378 62534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738779 4.95786 6.0 0.0010070801 203.127 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62534 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00011432767 17677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.738773 4.29062 11.0 0.0019836426 462.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17677 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432767 CCMSLIB00003137500 48614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.738771 0.0 12.0 0.0 369.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48614 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.352 386.355 1 57885 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 3 Positive GNPS-NIST14-MATCHES 369.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137500 CCMSLIB00005884962 9726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.738677 5.50058 6.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_9726 1 D-SORBITOL - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1 50-70-4 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 1 Positive GNPS-LIBRARY 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884962 CCMSLIB00006582283 4644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.738656 41.7904 13.0 0.019989014 478.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4644 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582283 CCMSLIB00016341076 55702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.738607 2.45384 7.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55702 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 44974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738607 2.45384 7.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44974 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 45088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738607 2.45384 7.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45088 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016341076 45058 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738607 2.45384 7.0 0.0010070801 410.411 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45058 1 Candidate Spermidine-C18:1 (delta mass:264.2451) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 410.41 410.41 0 CCCCCCCCCCCCCCCC=CC(=O)NCCCNCCCCN InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h16,20,27H,2-15,17-19,21-24,26H2,1H3,(H,28,29) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 410.41 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C25H51N3O CIARKYDFUNDVHJ-UHFFFAOYSA-N CIARKYDFUNDVHJ Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341076 CCMSLIB00016211594 78042 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.73855 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78042 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005726728 86194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.73854 4.06106 6.0 0.0009918213 244.228 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_86194 1 Massbank: N-lauroylethanolamine|N-(2-hydroxyethyl)dodecanamide ESI Hybrid FT Isolated Massbank Massbank M+H 244.227 0.0 1 142-78-9 CCCCCCCCCCCC(=O)NCCO 1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17) 3 Positive MASSBANK 244.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H29NO2 QZXSMBBFBXPQHI-UHFFFAOYSA-N QZXSMBBFBXPQHI Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726728 CCMSLIB00000846378 25069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.738537 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_25069 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 15713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.738515 4.95786 6.0 0.0010070801 203.127 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15713 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016343490 27947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.73847 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27947 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 27946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.73847 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27946 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 27924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.73847 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27924 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016343490 27915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.73847 3.8562 6.0 0.0010070801 261.16 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_27915 1 Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 261.159 260.152 1 Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) 1 Positive GNPS-ALKYLAMINES-LIBRARY 261.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H20N2O2 JRQLUJYJXYEFKS-UHFFFAOYSA-N JRQLUJYJXYEFKS Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343490 CCMSLIB00016211594 87372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.738466 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87372 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341908 5491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.738464 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5491 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 5444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.738464 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5444 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 5372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.738464 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5372 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00006582517 31145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738438 3.37107 7.0 0.001953125 579.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31145 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00006582517 31144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738438 3.37107 7.0 0.001953125 579.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31144 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00006582517 31094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738438 3.37107 7.0 0.001953125 579.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31094 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00006582517 31154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738438 3.37107 7.0 0.001953125 579.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31154 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00006582517 31093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738438 3.37107 7.0 0.001953125 579.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31093 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00006582517 31150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738438 3.37107 7.0 0.001953125 579.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31150 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00006582517 31157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738438 3.37107 7.0 0.001953125 579.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31157 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00006582517 31112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738438 3.37107 7.0 0.001953125 579.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31112 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00006582517 31135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738438 3.37107 7.0 0.001953125 579.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31135 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00000846378 31687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.738413 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31687 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006581984 67879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.73834 1.74593 8.0 0.0009765625 559.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67879 1 Gln-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 559.335 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 2 Positive BILELIB19 559.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 CNGHUSPOYWEVTQ-OWWNDVJESA-N CNGHUSPOYWEVTQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581984 CCMSLIB00001059657 60296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738322 3.494 6.0 0.0010070801 288.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_60296 1 phenylethylamide 287 LC-ESI qTof Other HW HW M+H 288.231 0.0 0 3 Positive GNPS-LIBRARY 288.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001059657 CCMSLIB00001059657 60653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738322 3.494 6.0 0.0010070801 288.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_60653 1 phenylethylamide 287 LC-ESI qTof Other HW HW M+H 288.231 0.0 0 3 Positive GNPS-LIBRARY 288.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001059657 CCMSLIB00001059657 60780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738322 3.494 6.0 0.0010070801 288.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_60780 1 phenylethylamide 287 LC-ESI qTof Other HW HW M+H 288.231 0.0 0 3 Positive GNPS-LIBRARY 288.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001059657 CCMSLIB00001059657 61006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738322 3.494 6.0 0.0010070801 288.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61006 1 phenylethylamide 287 LC-ESI qTof Other HW HW M+H 288.231 0.0 0 3 Positive GNPS-LIBRARY 288.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001059657 CCMSLIB00001059657 60668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738322 3.494 6.0 0.0010070801 288.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_60668 1 phenylethylamide 287 LC-ESI qTof Other HW HW M+H 288.231 0.0 0 3 Positive GNPS-LIBRARY 288.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001059657 CCMSLIB00001059657 61201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738322 3.494 6.0 0.0010070801 288.232 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_61201 1 phenylethylamide 287 LC-ESI qTof Other HW HW M+H 288.231 0.0 0 3 Positive GNPS-LIBRARY 288.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001059657 CCMSLIB00000846378 54677 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.738319 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54677 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00010114531 38165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.738231 0.0 8.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38165 1 Methyl vanillate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COC(=O)c1ccc(O)c(OC)c1 """InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N BVWTXUYLKBHMOX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114531 CCMSLIB00006584594 31503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738209 4.12454 9.0 0.0020141602 488.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31503 1 Pro-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-23(32)30-14-4-5-22(30)27(35)36)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,4-15H2,1-3H3,(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 TVPOLIFUNGGLJS-HULNNQTKSA-N TVPOLIFUNGGLJS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584594 CCMSLIB00016357883 69566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.738181 0.0 6.0 0.0 505.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69566 1 Lysine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 505.401 504.393 1 Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1351 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H52N2O4/c1-19(7-12-27(33)34)23-10-11-24-22-9-8-20-18-21(32-17-5-4-6-26(31)28(35)36)13-15-29(20,2)25(22)14-16-30(23,24)3/h19-26,32H,4-18,31H2,1-3H3,(H,33,34)(H,35,36)/t19-,20-,21?,22+,23-,24+,25+,26?,29+,30-/m1/s1 InChI=1S/C30H52N2O4/c1-19(7-12-27(33)34)23-10-11-24-22-9-8-20-18-21(32-26(28(35)36)6-4-5-17-31)13-15-29(20,2)25(22)14-16-30(23,24)3/h19-26,32H,4-18,31H2,1-3H3,(H,33,34)(H,35,36)/t19-,20-,21?,22+,23-,24+,25+,26?,29+,30-/m1/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 505.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O4 VWRUWTSNVZGSJZ-VGKSBABWSA-N VWRUWTSNVZGSJZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357883 CCMSLIB00000846378 55508 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738142 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55508 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 50584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.738125 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50584 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016341807 24198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738062 1.88181 8.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24198 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00006582339 77415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.738053 39.5819 13.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77415 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582339 CCMSLIB00005464742 84387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.738045 0.0 13.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84387 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00006115575 64272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.738043 0.0 10.0 0.0 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64272 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115575 CCMSLIB00006115575 67619 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738043 0.0 10.0 0.0 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_67619 1 GUDCA - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115575 CCMSLIB00016357862 33646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.738041 2.04963 8.0 0.0010070801 491.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33646 1 Asparagine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 491.348 490.341 1 Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1485 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C28H46N2O5/c1-16(4-9-25(32)33)20-7-8-21-19-6-5-17-14-18(30-23(26(34)35)15-24(29)31)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23,30H,4-15H2,1-3H3,(H2,29,31)(H,32,33)(H,34,35)/t16-,17-,18?,19+,20-,21+,22+,23?,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 491.348 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O5 LOLNQDCEZIFYPH-HAKYOZRXSA-N LOLNQDCEZIFYPH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357862 CCMSLIB00005464463 32886 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738033 0.0 6.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32886 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00005464463 32867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.738033 0.0 6.0 0.0 274.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32867 1 N-ACETYLNEURAMINATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 274.092 309.106 1 131-48-6 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" 1 Positive GNPS-MSMLS 274.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464463 CCMSLIB00000846378 59778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.738023 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59778 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006584621 35779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737992 2.16886 12.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35779 1 Ala-HDCA ESI qToF Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584621 CCMSLIB00003139413 61228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737946 0.0 8.0 0.0 282.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61228 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QqQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 282.279 0.0 1 301020 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139413 CCMSLIB00011432548 33218 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737911 1.8659 10.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33218 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432548 CCMSLIB00011432548 33170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737911 1.8659 10.0 0.0009765625 523.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33170 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 523.374 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 523.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432548 CCMSLIB00003134572 29116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.737904 2.3908 6.0 0.0010070801 421.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_29116 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 421.232 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134572 CCMSLIB00005464725 22338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.737864 2.16902 15.0 0.0010070801 464.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_22338 1 """((R)-4-((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M+H 464.301 463.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)/C=C/C(NCC(O)=O)=O """InChI=1S/C26H41NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h4,7,14-19,22-24,28,32-33H,5-6,8-13H2,1-3H3,(H,27,29)(H,30,31)/b7-4+/t14-,15-,16-,17+,18+,19+,22+,23+,24-,25-,26-/m1/s1""" 1 Positive BILELIB19 464.301 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H41NO6 XZDJHXFLHVJPMG-TUWKBOJTSA-N XZDJHXFLHVJPMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464725 CCMSLIB00012366227 2180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.737858 2.67742 8.0 0.0010070801 376.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_2180 1 STK717274 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 376.138 375.13 1 CSCC[C@H](NC(=O)C(C)c1cc(F)c(-c2ccccc2)cc1)C(=O)O InChI=1S/C20H22FNO3S/c1-13(19(23)22-18(20(24)25)10-11-26-2)15-8-9-16(17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 GTVDYUJJBBUOKB-UWBLVGDVSA-N 1 Positive MSNLIB-POSITIVE 376.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H22FNO3S GTVDYUJJBBUOKB-UWBLVGDVSA-N GTVDYUJJBBUOKB Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012366227 CCMSLIB00006583969 62692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737772 2.14124 12.0 0.0010070801 470.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62692 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 470.326 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 470.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583969 CCMSLIB00013015818 37564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737727 5.08386 7.0 0.0009918213 195.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37564 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00000846378 37099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.737715 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37099 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00013015818 8284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.737697 0.0 8.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8284 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00016341888 36123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.73768 1.88181 11.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36123 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00006582454 68178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.737679 39.5819 15.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68178 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582454 CCMSLIB00005465831 15607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737674 0.0 12.0 0.0 423.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15607 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 423.31 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 423.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465831 CCMSLIB00005464980 79048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737628 0.0 12.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79048 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.294 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464980 CCMSLIB00000846378 51639 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.737606 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_51639 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00011432574 56195 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.737603 1.65692 11.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56195 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 56861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.737603 1.65692 11.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56861 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00005731255 13113 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.737501 3.47226 6.0 0.0009765625 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13113 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731255 CCMSLIB00006582177 38549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737494 2.11422 6.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38549 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006582177 38526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737494 2.11422 6.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38526 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006582177 38544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737494 2.11422 6.0 0.0010070801 476.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38544 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582177 CCMSLIB00006582429 6520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737413 1.86958 12.0 0.0009765625 522.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6520 1 Glu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-25(33)30-23(27(36)37)7-9-26(34)35)19-5-6-20-18-15-24(32)22-14-17(31)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 XAOYWKYKYAAHMJ-HUXYLRTPSA-N XAOYWKYKYAAHMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582429 CCMSLIB00005435583 2134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.737406 0.0 15.0 0.0 464.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2134 1 taurohyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.283 499.297 1 2958-04-05 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19-,20+,21+,22+,23+,25?,26?/m1/s1 1 Positive BILELIB19 464.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S HMXPOCDLAFAFNT-BHYUGXBJSA-N HMXPOCDLAFAFNT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435583 CCMSLIB00000846378 78287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.737393 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78287 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00013576291 46026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737367 0.0 8.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46026 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005465180 64631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.73733 0.0 16.0 0.0 448.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64631 1 """N-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-N-methylglycine""" ESI qTof crude Dorrestein Emily Gentry M+H 448.342 447.335 1 [H][C@@]12CC[C@@]3(C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(C)CC(O)=O)=O)C)[H] """InChI=1S/C27H45NO4/c1-17(5-10-24(30)28(4)16-25(31)32)21-8-9-22-20-7-6-18-15-19(29)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-23,29H,5-16H2,1-4H3,(H,31,32)/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1""" 1 Positive BILELIB19 448.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO4 PPDYNVKBDBQLEM-RMXYKXGFSA-N PPDYNVKBDBQLEM Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465180 CCMSLIB00012325765 8280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.73717 0.0 9.0 0.0 482.293 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8280 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 482.293 499.297 1 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 BHTRKEVKTKCXOH-LBSADWJPSA-N 1 Positive MSNLIB-POSITIVE 482.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012325765 CCMSLIB00000846378 83018 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.737145 4.95786 6.0 0.0010070801 203.127 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83018 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016341908 4538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737135 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4538 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 4482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737135 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4482 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 4501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737135 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4501 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341807 25870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.73712 3.65292 12.0 0.0020141602 551.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25870 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00006582723 62701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.737078 3.7554 8.0 0.0020141602 536.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62701 1 Tyr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 536.337 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 536.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582723 CCMSLIB00011432642 83829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.736994 1.98877 11.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83829 1 Ile-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432642 CCMSLIB00011432642 83838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.736994 1.98877 11.0 0.0010070801 506.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83838 1 Ile-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432642 CCMSLIB00016341908 16648 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.73699 1.85824 9.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16648 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 16654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.73699 1.85824 9.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16654 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 16688 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.73699 1.85824 9.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16688 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341890 54970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.736958 3.81205 10.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54970 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00010110864 48065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736833 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48065 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00016341888 32434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736773 1.88181 12.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32434 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00016341890 11693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.736773 3.81205 10.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11693 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00000846378 24349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.736717 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_24349 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00011432556 23566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736709 3.87084 11.0 0.0020141602 520.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23566 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 520.342 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 520.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432556 CCMSLIB00011432511 430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.736706 1.98103 13.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_430 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 508.363 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432511 CCMSLIB00016341908 78554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736695 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78554 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 78498 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736695 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78498 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 78452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736695 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78452 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00000846378 16257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.736677 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16257 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 46076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.736668 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_46076 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 48512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.736575 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48512 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016211594 49046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.736566 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_49046 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 38112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736566 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38112 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432475 37116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736556 3.75278 20.0 0.001953125 520.449 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37116 1 Spermidine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 520.447 519.44 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O3/c1-21(7-10-28(37)34-18-6-17-33-16-5-4-15-32)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(35)19-22(30)20-27(29)36/h21-27,29,33,35-36H,4-20,32H2,1-3H3,(H,34,37)/t21-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 520.447 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O3 BWVYUUZBZCHEKX-QRGURNCMSA-N BWVYUUZBZCHEKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432475 CCMSLIB00006582264 23514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736553 1.93621 10.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23514 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00006582264 23527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736553 1.93621 10.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23527 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00011432654 9101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.736528 0.0 8.0 0.0 528.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9101 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 528.366 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.366 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432654 CCMSLIB00011432654 9144 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.736528 0.0 8.0 0.0 528.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9144 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 528.366 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.366 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432654 CCMSLIB00011432654 9090 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.736528 0.0 8.0 0.0 528.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9090 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 528.366 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.366 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432654 CCMSLIB00011432532 18016 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736526 0.0 7.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18016 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 18032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736526 0.0 7.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18032 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 18079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736526 0.0 7.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18079 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00016340749 13434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736466 2.54052 8.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13434 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 13501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736466 2.54052 8.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13501 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 13351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736466 2.54052 8.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13351 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 13403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736466 2.54052 8.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13403 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 61394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.736466 2.54052 8.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61394 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 13270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736466 2.54052 8.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13270 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 61450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.736466 2.54052 8.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61450 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 61332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.736466 2.54052 8.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61332 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00000846378 5751 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.736463 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5751 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 36451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.736443 4.95786 6.0 0.0010070801 203.127 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36451 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00006584873 6899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736435 5.89446 9.0 0.0029907227 507.382 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6899 1 Ornithine-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-PVTYGFSNSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584873 CCMSLIB00006584873 6835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736435 5.89446 9.0 0.0029907227 507.382 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6835 1 Ornithine-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-PVTYGFSNSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584873 CCMSLIB00000846378 13590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.736408 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13590 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 39023 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.736381 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39023 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00005464547 21915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.736372 4.8616 11.0 0.0020141602 414.302 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21915 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 414.3 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464547 CCMSLIB00000846378 71330 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.736332 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71330 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016211594 72116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.736263 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72116 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 87255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.736263 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87255 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00000005526 26267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.736209 0.0 8.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26267 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 26220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.736209 0.0 8.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26220 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 26298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.736209 0.0 8.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26298 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00016211594 7166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.736185 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7166 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005738623 57567 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.736174 0.0 9.0 0.0 279.232 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57567 1 Massbank:RP030402 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1 463-40-1 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- 3 Positive MASSBANK 279.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O2 DTOSIQBPPRVQHS-PDBXOOCHSA-N DTOSIQBPPRVQHS Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738623 CCMSLIB00000846378 66034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.736076 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66034 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016211594 21851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.736039 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21851 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00000846378 55365 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735971 0.0 7.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55365 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00005464824 16654 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.735944 1.70852 6.0 0.0010375977 607.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16654 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 607.309 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 607.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464824 CCMSLIB00005464824 16655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.735944 1.70852 6.0 0.0010375977 607.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16655 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 607.309 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 607.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464824 CCMSLIB00005464824 16622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.735944 1.70852 6.0 0.0010375977 607.308 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16622 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 607.309 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 607.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464824 CCMSLIB00005464408 57580 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735884 0.0 6.0 0.0 227.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_57580 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 227.079 204.09 1 153-94-6 N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O """InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1""" 1 Positive GNPS-MSMLS 227.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464408 CCMSLIB00011432473 83865 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.73588 0.0 14.0 0.0 477.405 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83865 1 Cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 477.405 476.398 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O3/c1-19(7-10-26(34)31-16-6-4-5-15-30)22-8-9-23-27-24(12-14-29(22,23)3)28(2)13-11-21(32)17-20(28)18-25(27)33/h19-25,27,32-33H,4-18,30H2,1-3H3,(H,31,34)/t19-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1 1 Positive BILELIB19 477.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O3 QXCOJCIHBRJWEX-NKRMQULXSA-N QXCOJCIHBRJWEX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432473 CCMSLIB00006582467 9120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735798 1.99407 8.0 0.0010375977 520.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9120 1 Tyr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 520.342 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-30(38)34-28(31(39)40)16-20-5-7-21(35)8-6-20)24-9-10-25-23-18-29(37)27-17-22(36)12-14-33(27,3)26(23)13-15-32(24,25)2/h5-8,19,22-29,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 520.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 JCVJAOJXYPLYNK-FWTLTIHGSA-N JCVJAOJXYPLYNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582467 CCMSLIB00016341807 60780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.735677 3.65292 10.0 0.0020141602 551.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60780 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00010111331 72110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735632 5.41786 6.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72110 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00016341733 15653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.735611 33.4408 9.0 0.016998291 508.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_15653 1 Homocysteine thiolactone_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 508.31 507.302 1 3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1272 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C28H45NO5S/c1-15(4-7-24(32)33)18-5-6-19-25-20(14-23(31)28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)30)29-21-9-11-35-26(21)34/h15-23,25,29-31H,4-14H2,1-3H3,(H,32,33)/t15-,16+,17?,18-,19+,20+,21+,22-,23+,25+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 508.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H45NO5S VYCOETMQRYWLJC-FBVBCIPJSA-N VYCOETMQRYWLJC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341733 CCMSLIB00016341733 15657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.735611 33.4408 9.0 0.016998291 508.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_15657 1 Homocysteine thiolactone_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 508.31 507.302 1 3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1272 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C28H45NO5S/c1-15(4-7-24(32)33)18-5-6-19-25-20(14-23(31)28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)30)29-21-9-11-35-26(21)34/h15-23,25,29-31H,4-14H2,1-3H3,(H,32,33)/t15-,16+,17?,18-,19+,20+,21+,22-,23+,25+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 508.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H45NO5S VYCOETMQRYWLJC-FBVBCIPJSA-N VYCOETMQRYWLJC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341733 CCMSLIB00016341733 15649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.735611 33.4408 9.0 0.016998291 508.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_15649 1 Homocysteine thiolactone_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 508.31 507.302 1 3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1272 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C28H45NO5S/c1-15(4-7-24(32)33)18-5-6-19-25-20(14-23(31)28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)30)29-21-9-11-35-26(21)34/h15-23,25,29-31H,4-14H2,1-3H3,(H,32,33)/t15-,16+,17?,18-,19+,20+,21+,22-,23+,25+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 508.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H45NO5S VYCOETMQRYWLJC-FBVBCIPJSA-N VYCOETMQRYWLJC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341733 CCMSLIB00011432534 28142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.735591 1.81044 19.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28142 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00006582264 28143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.735575 0.0 15.0 0.0 504.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_28143 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582264 CCMSLIB00006582116 72470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735571 39.5819 12.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72470 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00005465832 65510 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.735562 0.0 12.0 0.0 405.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65510 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465832 CCMSLIB00016211594 75505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735468 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75505 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 57157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735468 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57157 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582512 451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735436 40.52426 14.0 0.018005371 444.329 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_451 1 Ser-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582512 CCMSLIB00013641476 32221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.735423 0.0 7.0 0.0 277.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32221 1 3-hydroxypropionyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 277.118 276.111 1 O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1""" """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 277.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O4 JAEUFNQTYUYTDC-LBPRGKRZSA-N JAEUFNQTYUYTDC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641476 CCMSLIB00013641476 32142 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.735423 0.0 7.0 0.0 277.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_32142 1 3-hydroxypropionyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 277.118 276.111 1 O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1""" """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 277.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O4 JAEUFNQTYUYTDC-LBPRGKRZSA-N JAEUFNQTYUYTDC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641476 CCMSLIB00006114412 16374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.735421 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_16374 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00012361151 72143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.735357 4.59648 7.0 0.0010070801 219.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_72143 1 5875-41-2 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 219.098 218.09 1 C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1 WQXXXVRAFAKQJM-WHFBIAKZSA-N 1 Positive MSNLIB-POSITIVE 219.098 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H14N2O5 WQXXXVRAFAKQJM-WHFBIAKZSA-N WQXXXVRAFAKQJM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012361151 CCMSLIB00012361151 72060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.735357 4.59648 7.0 0.0010070801 219.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_72060 1 5875-41-2 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 219.098 218.09 1 C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1 WQXXXVRAFAKQJM-WHFBIAKZSA-N 1 Positive MSNLIB-POSITIVE 219.098 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H14N2O5 WQXXXVRAFAKQJM-WHFBIAKZSA-N WQXXXVRAFAKQJM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012361151 CCMSLIB00012361151 71983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.735357 4.59648 7.0 0.0010070801 219.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71983 1 5875-41-2 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 219.098 218.09 1 C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1 WQXXXVRAFAKQJM-WHFBIAKZSA-N 1 Positive MSNLIB-POSITIVE 219.098 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H14N2O5 WQXXXVRAFAKQJM-WHFBIAKZSA-N WQXXXVRAFAKQJM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012361151 CCMSLIB00011432634 83881 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735337 0.0 16.0 0.0 550.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83881 1 Cit-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 550.385 549.378 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NC(NCCC[C@@H](C(O)=O)N)=O)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]([H])2C1 InChI=1S/C30H51N3O6/c1-17(6-11-26(36)33-28(39)32-14-4-5-24(31)27(37)38)21-9-10-22-20-8-7-18-15-19(34)12-13-29(18,2)23(20)16-25(35)30(21,22)3/h17-25,34-35H,4-16,31H2,1-3H3,(H,37,38)(H2,32,33,36,39)/t17-,18-,19-,20+,21-,22+,23+,24+,25+,29+,30-/m1/s1 1 Positive BILELIB19 550.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51N3O6 FDKCSJVDVCLEKY-HZPFSXGQSA-N FDKCSJVDVCLEKY Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432634 CCMSLIB00005465875 79812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735301 1.98905 15.0 0.0010070801 506.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79812 1 Aspartate conjugated cholic acid ESI qToF Synthetic Dorrestein Emily Gentry M-H2O+H 506.311 523.315 1 C[C@H](CCC(N[C@@H](CC(O)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C """InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 506.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465875 CCMSLIB00011432532 18080 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.735296 1.79396 6.0 0.0009765625 544.362 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18080 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 18033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.735296 1.79396 6.0 0.0009765625 544.362 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18033 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 18017 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.735296 1.79396 6.0 0.0009765625 544.362 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18017 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00013641263 12624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.735294 0.0 7.0 0.0 222.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12624 1 3-hydroxypropionyl methionine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 222.079 221.072 1 CSCC[C@H](NC(=O)CCO)C(=O)O """InChI=1S/C8H15NO4S/c1-14-5-3-6(8(12)13)9-7(11)2-4-10/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H15NO4S/c1-14-5-3-6(8(12)13)9-7(11)2-4-10/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 222.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4S ONHGYZMMFCIDHJ-LURJTMIESA-N ONHGYZMMFCIDHJ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641263 CCMSLIB00013641263 12620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.735294 0.0 7.0 0.0 222.079 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12620 1 3-hydroxypropionyl methionine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 222.079 221.072 1 CSCC[C@H](NC(=O)CCO)C(=O)O """InChI=1S/C8H15NO4S/c1-14-5-3-6(8(12)13)9-7(11)2-4-10/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m0/s1""" """InChI=1S/C8H15NO4S/c1-14-5-3-6(8(12)13)9-7(11)2-4-10/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 222.079 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H15NO4S ONHGYZMMFCIDHJ-LURJTMIESA-N ONHGYZMMFCIDHJ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641263 CCMSLIB00006582081 83853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735223 1.7775 16.0 0.0009765625 549.402 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83853 1 Arg-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 549.401 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-11-26(37)34-24(27(38)39)5-4-14-33-28(31)32)21-9-10-22-20-8-7-18-15-19(35)12-13-29(18,2)23(20)16-25(36)30(21,22)3/h17-25,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,29+,30-/m1/s1 2 Positive BILELIB19 549.401 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 ODCMYURABUZDRD-HZPFSXGQSA-N ODCMYURABUZDRD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582081 CCMSLIB00006114412 70026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.7352 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_70026 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00011432574 29174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29174 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29083 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29083 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29103 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29249 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29040 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29160 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29132 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29065 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29201 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29138 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29187 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29246 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29059 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29064 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29064 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29199 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29199 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29277 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29227 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29156 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29180 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29180 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29213 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29257 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29257 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29256 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29256 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55276 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29253 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29253 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55262 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55263 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55263 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 28929 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28929 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29238 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29238 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29078 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29078 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55281 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55274 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29230 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55273 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55216 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55292 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55291 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55287 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29081 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29081 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29072 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29170 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29139 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29153 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 28999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28999 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29241 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29241 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55227 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55227 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29028 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29028 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 28988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28988 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55250 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55220 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55221 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55225 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29118 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29115 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55228 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29112 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 28941 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28941 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29007 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29126 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29228 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29034 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 28973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28973 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 28950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28950 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55236 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55249 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55249 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 28996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28996 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 28956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28956 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 28995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28995 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29038 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29038 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 28940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28940 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29233 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29233 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29107 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29006 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29002 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29002 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29009 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55247 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55237 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55243 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55285 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55215 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55286 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29272 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55294 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 29127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29127 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011432574 55235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735175 1.65692 12.0 0.0009765625 589.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55235 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00012283747 70464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735119 0.0 6.0 0.0 248.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70464 1 215923-54-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 248.128 247.121 1 O=C(c1cc2c(cc1)OCCO2)N1CCCCC1 InChI=1S/C14H17NO3/c16-14(15-6-2-1-3-7-15)11-4-5-12-13(10-11)18-9-8-17-12/h4-5,10H,1-3,6-9H2 LJUNPHMOGNFFOS-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 248.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H17NO3 LJUNPHMOGNFFOS-UHFFFAOYSA-N LJUNPHMOGNFFOS Organoheterocyclic compounds Piperidines N-acylpiperidines Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012283747 CCMSLIB00012283747 70457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735119 0.0 6.0 0.0 248.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70457 1 215923-54-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 248.128 247.121 1 O=C(c1cc2c(cc1)OCCO2)N1CCCCC1 InChI=1S/C14H17NO3/c16-14(15-6-2-1-3-7-15)11-4-5-12-13(10-11)18-9-8-17-12/h4-5,10H,1-3,6-9H2 LJUNPHMOGNFFOS-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 248.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H17NO3 LJUNPHMOGNFFOS-UHFFFAOYSA-N LJUNPHMOGNFFOS Organoheterocyclic compounds Piperidines N-acylpiperidines Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012283747 CCMSLIB00012283747 70509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.735119 0.0 6.0 0.0 248.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70509 1 215923-54-9 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 248.128 247.121 1 O=C(c1cc2c(cc1)OCCO2)N1CCCCC1 InChI=1S/C14H17NO3/c16-14(15-6-2-1-3-7-15)11-4-5-12-13(10-11)18-9-8-17-12/h4-5,10H,1-3,6-9H2 LJUNPHMOGNFFOS-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 248.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H17NO3 LJUNPHMOGNFFOS-UHFFFAOYSA-N LJUNPHMOGNFFOS Organoheterocyclic compounds Piperidines N-acylpiperidines Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012283747 CCMSLIB00016211594 11335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.73511 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_11335 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582009 35252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.735077 1.91354 12.0 0.0009765625 510.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35252 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582009 CCMSLIB00011429897 7121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.735075 0.0 16.0 0.0 515.315 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7121 1 (((3a)-3-hydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 515.315 497.281 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]([C@]12C)CC[C@@]1([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O)=O)=O InChI=1S/C26H43NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1 1 Positive BILELIB19 515.315 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S JEOWFUUZGBIMSQ-BPNNUEQISA-N JEOWFUUZGBIMSQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429897 CCMSLIB00006584910 6848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.735073 3.87084 9.0 0.0020141602 520.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6848 1 Tyr-UDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 520.342 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28+,30+,32+,33-/m1/s1 2 Positive BILELIB19 520.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO6 GADRVMPNTDRMDU-LBPSEZILSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584910 CCMSLIB00016357862 19394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.735025 2.04963 9.0 0.0010070801 491.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19394 1 Asparagine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 491.348 490.341 1 Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1485 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C28H46N2O5/c1-16(4-9-25(32)33)20-7-8-21-19-6-5-17-14-18(30-23(26(34)35)15-24(29)31)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23,30H,4-15H2,1-3H3,(H2,29,31)(H,32,33)(H,34,35)/t16-,17-,18?,19+,20-,21+,22+,23?,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 491.348 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O5 LOLNQDCEZIFYPH-HAKYOZRXSA-N LOLNQDCEZIFYPH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357862 CCMSLIB00016341807 82779 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.734992 1.88181 11.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82779 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00006114412 4346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.73498 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4346 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005464650 646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.73498 0.0 13.0 0.0 405.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_646 1 """(5R)-5-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)hexanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@]12C[C@@H](O)[C@]3([C@@H]([C@]4(C)[C@@H](O)C[C@@H]3[C@@]1(C)CC[C@@H](O)C2)CC[C@@H]4[C@@H](CCCC(O)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-4-6-22(29)30)17-7-8-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 XOUBHVKCXRSUEN-SRNOMOOLSA-N XOUBHVKCXRSUEN Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464650 CCMSLIB00006582288 56847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.734956 1.94918 6.0 0.0010375977 532.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56847 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 532.324 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 532.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582288 CCMSLIB00006582288 56177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.734956 1.94918 6.0 0.0010375977 532.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56177 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 532.324 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 532.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582288 CCMSLIB00006583871 16316 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.734898 2.02907 17.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16316 1 Ser-CA ESI qToF Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583871 CCMSLIB00006584231 37061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.73489 2.28 11.0 0.0009765625 428.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37061 1 Ala-DCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 UUMHESNLNMWIQK-OPUASHEASA-N UUMHESNLNMWIQK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584231 CCMSLIB00016339090 21718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.734853 10.09103 6.0 0.0019989014 198.085 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_21718 1 Candidate Histidine-C2:0 (delta mass:42.0097) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 198.087 198.087 0 CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 198.087 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H11N3O3 KBOJOGQFRVVWBH-UHFFFAOYSA-N KBOJOGQFRVVWBH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339090 CCMSLIB00005465336 65837 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.73481 0.0 13.0 0.0 405.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65837 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00010145690 3255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.734804 2.42546 6.0 0.0010070801 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3255 1 Eplerenone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.212 414.204 1 COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 """InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1""" JUKPWJGBANNWMW-VWBFHTRKSA-N 3 Positive MCE-DRUG 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O6 JUKPWJGBANNWMW-VWBFHTRKSA-N JUKPWJGBANNWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145690 CCMSLIB00010145690 3312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.734804 2.42546 6.0 0.0010070801 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3312 1 Eplerenone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.212 414.204 1 COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 """InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1""" JUKPWJGBANNWMW-VWBFHTRKSA-N 3 Positive MCE-DRUG 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O6 JUKPWJGBANNWMW-VWBFHTRKSA-N JUKPWJGBANNWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145690 CCMSLIB00010145690 3308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.734804 2.42546 6.0 0.0010070801 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3308 1 Eplerenone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.212 414.204 1 COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 """InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1""" JUKPWJGBANNWMW-VWBFHTRKSA-N 3 Positive MCE-DRUG 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O6 JUKPWJGBANNWMW-VWBFHTRKSA-N JUKPWJGBANNWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145690 CCMSLIB00010145690 3250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.734804 2.42546 6.0 0.0010070801 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3250 1 Eplerenone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.212 414.204 1 COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 """InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1""" JUKPWJGBANNWMW-VWBFHTRKSA-N 3 Positive MCE-DRUG 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O6 JUKPWJGBANNWMW-VWBFHTRKSA-N JUKPWJGBANNWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145690 CCMSLIB00010145690 3237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.734804 2.42546 6.0 0.0010070801 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3237 1 Eplerenone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.212 414.204 1 COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 """InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1""" JUKPWJGBANNWMW-VWBFHTRKSA-N 3 Positive MCE-DRUG 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O6 JUKPWJGBANNWMW-VWBFHTRKSA-N JUKPWJGBANNWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145690 CCMSLIB00010145690 3234 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.734804 2.42546 6.0 0.0010070801 415.211 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3234 1 Eplerenone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.212 414.204 1 COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 """InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1""" JUKPWJGBANNWMW-VWBFHTRKSA-N 3 Positive MCE-DRUG 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O6 JUKPWJGBANNWMW-VWBFHTRKSA-N JUKPWJGBANNWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145690 CCMSLIB00006582454 21473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.7347 39.5819 14.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21473 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582454 CCMSLIB00000846378 8635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.734661 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_8635 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00011432465 467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.734651 0.0 19.0 0.0 521.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_467 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00006582029 41802 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.734576 1.70618 9.0 0.0009765625 572.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41802 1 Citrulline-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 572.367 549.378 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O6/c1-17(6-9-25(36)33-23(27(37)38)5-4-14-32-28(31)39)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-24(26)35/h17-24,26,34-35H,4-16H2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 572.367 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O6 HBYDOWCFSJCMMZ-DEGPTPIDSA-N HBYDOWCFSJCMMZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582029 CCMSLIB00016341804 24342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.734505 2.02886 15.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24342 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 24337 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.734505 2.02886 15.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24337 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 24314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.734505 2.02886 15.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24314 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00013576441 50118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.734461 0.0 6.0 0.0 198.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50118 1 4-Hydroxyphenylpyruvic acid (known structural isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.076 180.042 1 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N KKADPXVIOXHVKN Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576441 CCMSLIB00016341804 48760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.734422 0.0 15.0 0.0 496.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48760 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00006582411 48269 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.734402 1.9834 8.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48269 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582411 CCMSLIB00006582411 48268 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.734402 1.9834 8.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48268 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582411 CCMSLIB00006582411 48270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.734402 1.9834 8.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48270 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582411 CCMSLIB00006582411 48265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.734402 1.9834 8.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48265 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582411 CCMSLIB00006582411 48267 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.734402 1.9834 8.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48267 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582411 CCMSLIB00006582411 48266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.734402 1.9834 8.0 0.0009765625 492.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48266 1 Val-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 492.368 491.361 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-25(33)11-6-17(3)21-9-10-22-20-8-7-18-14-19(31)12-13-28(18,4)23(20)15-24(32)29(21,22)5/h16-24,26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,26?,28+,29-/m1/s1 2 Positive BILELIB19 492.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO5 RVPFAKQTPDHESL-HJVIEKMASA-N RVPFAKQTPDHESL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582411 CCMSLIB00011432533 17339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.734312 0.0 10.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17339 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432533 CCMSLIB00011432533 17353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.734312 0.0 10.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17353 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432533 CCMSLIB00006581938 35770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.734301 2.16859 11.0 0.0009765625 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35770 1 glycodeoxycholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 450.321 449.314 1 C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C """InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1""" WVULKSPCQVQLCU-BUXLTGKBSA-N 1 Positive GNPS-SCIEX-LIBRARY 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581938 CCMSLIB00013641423 78074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.734261 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78074 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00006582454 82739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.734261 39.5819 13.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82739 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582454 CCMSLIB00013641423 19670 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.734261 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19670 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00016341807 2991 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.734225 0.0 11.0 0.0 551.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2991 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00005738339 36264 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.734224 4.56716 15.0 0.0019836426 434.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36264 1 Massbank:RP007302 Glycolithocholic acid|AC1N3NBH|2-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid ESI qTof Isolated Massbank Massbank M+H 434.327 0.0 1 474-74-8 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31) 3 Positive MASSBANK 434.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO4 XBSQTYHEGZTYJE-UHFFFAOYSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738339 CCMSLIB00016341116 63176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.734184 38.22612 6.0 0.015991211 418.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63176 1 Candidate Leucine-C20:4 (delta mass:286.2297) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 418.332 418.332 0 CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h14-21,23-24H,4-13,22H2,1-3H3,(H,27,28)(H,29,30) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 418.332 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO3 UJZYPSKFUTZDCX-UHFFFAOYSA-N UJZYPSKFUTZDCX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341116 CCMSLIB00016341116 63101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.734184 38.22612 6.0 0.015991211 418.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63101 1 Candidate Leucine-C20:4 (delta mass:286.2297) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 418.332 418.332 0 CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h14-21,23-24H,4-13,22H2,1-3H3,(H,27,28)(H,29,30) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 418.332 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO3 UJZYPSKFUTZDCX-UHFFFAOYSA-N UJZYPSKFUTZDCX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341116 CCMSLIB00016341116 63131 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.734184 38.22612 6.0 0.015991211 418.316 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63131 1 Candidate Leucine-C20:4 (delta mass:286.2297) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 418.332 418.332 0 CCCCCCCCCCCC=CC=CC=CC=CC(=O)NC(CC(C)C)C(=O)O InChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h14-21,23-24H,4-13,22H2,1-3H3,(H,27,28)(H,29,30) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 418.332 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C26H43NO3 UJZYPSKFUTZDCX-UHFFFAOYSA-N UJZYPSKFUTZDCX Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341116 CCMSLIB00010110864 55562 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.734031 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55562 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00005464687 84897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.734008 2.68348 12.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84897 1 """(4R)-4-((3R,5R,6S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@]12[C@@H](O)C[C@]3([C@@H]([C@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](O)C2)CC[C@@H]4[C@@H](CCC(O)=O)C)[H] """InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464687 CCMSLIB00005464687 84788 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.734008 2.68348 12.0 0.0010070801 375.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84788 1 """(4R)-4-((3R,5R,6S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 [H][C@]12[C@@H](O)C[C@]3([C@@H]([C@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](O)C2)CC[C@@H]4[C@@H](CCC(O)=O)C)[H] """InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464687 CCMSLIB00005465831 65835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733889 0.0 14.0 0.0 423.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65835 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 423.31 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 423.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465831 CCMSLIB00016341890 12572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733862 3.81205 10.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12572 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00016341890 12577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733862 3.81205 10.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12577 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00016341866 60620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733836 1.94393 10.0 0.0009765625 502.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_60620 1 Histamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 502.364 501.357 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1171 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47N3O4/c1-17(4-7-26(35)36)21-5-6-22-27-23(14-25(34)29(21,22)3)28(2)10-8-19(12-18(28)13-24(27)33)31-11-9-20-15-30-16-32-20/h15-19,21-25,27,31,33-34H,4-14H2,1-3H3,(H,30,32)(H,35,36)/t17-,18+,19?,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 502.364 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O4 LZHVBRBRMNHYKX-WOJFTJRQSA-N LZHVBRBRMNHYKX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341866 CCMSLIB00016339100 12947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12947 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 61092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61092 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 12986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12986 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 60995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60995 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 12692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12692 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 61029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61029 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 13100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13100 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 60963 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60963 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 13076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13076 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 61196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61196 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 13074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13074 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 61217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61217 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 12750 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12750 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 61101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61101 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 12722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12722 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 12939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12939 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 12902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12902 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 12813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12813 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 12767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12767 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 12698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12698 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 12926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12926 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 12622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12622 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00016339100 12913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733827 4.95593 6.0 0.0009918213 200.129 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_12913 1 Candidate Valine-C5:1 (delta mass:82.0416) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 200.128 200.128 0 CCC=CC(=O)NC(C(=O)O)C(C)C InChI=1S/C10H17NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 200.128 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C10H17NO3 IUXSNNOHIMIXKB-UHFFFAOYSA-N IUXSNNOHIMIXKB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339100 CCMSLIB00005464811 66824 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733797 0.0 9.0 0.0 369.242 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66824 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 369.242 404.256 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)=O)CCC(O)=O """InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 369.242 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464811 CCMSLIB00016341807 3398 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733764 1.88181 11.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3398 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00016341320 52348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.733733 2.27146 7.0 0.0010070801 443.364 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52348 1 Candidate Serotonin-C18:0 (delta mass:266.2607) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341320 CCMSLIB00016341320 52281 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.733733 2.27146 7.0 0.0010070801 443.364 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52281 1 Candidate Serotonin-C18:0 (delta mass:266.2607) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341320 CCMSLIB00016341320 74290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733733 2.27146 7.0 0.0010070801 443.364 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74290 1 Candidate Serotonin-C18:0 (delta mass:266.2607) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341320 CCMSLIB00016341320 74407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733733 2.27146 7.0 0.0010070801 443.364 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74407 1 Candidate Serotonin-C18:0 (delta mass:266.2607) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 443.363 443.363 0 CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 443.363 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H46N2O2 FKWHKBXVLNKTGT-UHFFFAOYSA-N FKWHKBXVLNKTGT Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341320 CCMSLIB00016211490 4348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733728 0.0 6.0 0.0 447.141 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4348 1 6,6'-dithiodinicatinic-acid_L-menthol [CCS=219.41661071777344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 447.141 446.133 1 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1 InChI=1S/C22H26N2O4S2/c1-13(2)17-7-4-14(3)10-18(17)28-22(27)16-6-9-20(24-12-16)30-29-19-8-5-15(11-23-19)21(25)26/h5-6,8-9,11-14,17-18H,4,7,10H2,1-3H3,(H,25,26)/t14-,17+,18-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 447.141 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H26N2O4S2 SGNGKBURMVCAJL-FHLIZLRMSA-N SGNGKBURMVCAJL Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211490 CCMSLIB00016211490 31829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.733728 0.0 6.0 0.0 447.141 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31829 1 6,6'-dithiodinicatinic-acid_L-menthol [CCS=219.41661071777344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 447.141 446.133 1 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1 InChI=1S/C22H26N2O4S2/c1-13(2)17-7-4-14(3)10-18(17)28-22(27)16-6-9-20(24-12-16)30-29-19-8-5-15(11-23-19)21(25)26/h5-6,8-9,11-14,17-18H,4,7,10H2,1-3H3,(H,25,26)/t14-,17+,18-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 447.141 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H26N2O4S2 SGNGKBURMVCAJL-FHLIZLRMSA-N SGNGKBURMVCAJL Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211490 CCMSLIB00016211490 31843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.733728 0.0 6.0 0.0 447.141 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31843 1 6,6'-dithiodinicatinic-acid_L-menthol [CCS=219.41661071777344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 447.141 446.133 1 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1 InChI=1S/C22H26N2O4S2/c1-13(2)17-7-4-14(3)10-18(17)28-22(27)16-6-9-20(24-12-16)30-29-19-8-5-15(11-23-19)21(25)26/h5-6,8-9,11-14,17-18H,4,7,10H2,1-3H3,(H,25,26)/t14-,17+,18-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 447.141 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H26N2O4S2 SGNGKBURMVCAJL-FHLIZLRMSA-N SGNGKBURMVCAJL Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211490 CCMSLIB00016211490 4333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733728 0.0 6.0 0.0 447.141 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4333 1 6,6'-dithiodinicatinic-acid_L-menthol [CCS=219.41661071777344] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 447.141 446.133 1 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1 InChI=1S/C22H26N2O4S2/c1-13(2)17-7-4-14(3)10-18(17)28-22(27)16-6-9-20(24-12-16)30-29-19-8-5-15(11-23-19)21(25)26/h5-6,8-9,11-14,17-18H,4,7,10H2,1-3H3,(H,25,26)/t14-,17+,18-/m1/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 447.141 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H26N2O4S2 SGNGKBURMVCAJL-FHLIZLRMSA-N SGNGKBURMVCAJL Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211490 CCMSLIB00006118609 9084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.73368 0.0 12.0 0.0 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9084 1 Glycodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-BUXLTGKBSA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118609 CCMSLIB00016341888 38937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.733509 1.88181 9.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_38937 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00016211594 26372 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.733505 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26372 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 82678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.733355 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_82678 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341888 33209 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733349 0.0 9.0 0.0 551.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33209 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00011432747 30996 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733346 3.72492 7.0 0.001953125 524.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30996 1 Met-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432747 CCMSLIB00010113456 78816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.73332 3.71334 8.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78816 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00011432557 31536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.733276 1.70314 11.0 0.0009765625 573.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31536 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00016341857 84362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733236 1.87294 16.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84362 1 Agmatine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 521.406 520.399 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1197 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H52N4O4/c1-17(6-9-25(36)37)20-7-8-21-26-22(16-24(35)29(20,21)3)28(2)11-10-19(14-18(28)15-23(26)34)32-12-4-5-13-33-27(30)31/h17-24,26,32,34-35H,4-16H2,1-3H3,(H,36,37)(H4,30,31,33)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 InChI=1S/C29H52N4O4/c1-17(6-9-25(36)37)20-7-8-21-26-22(16-24(35)29(20,21)3)28(2)11-10-19(14-18(28)15-23(26)34)33-27(31)32-13-5-4-12-30/h17-24,26,34-35H,4-16,30H2,1-3H3,(H,36,37)(H3,31,32,33)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 WLZHOKVEPRRGMB-MWLGNEHFSA-N WLZHOKVEPRRGMB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341857 CCMSLIB00003136757 71668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733156 7.16497 6.0 0.0020141602 281.114 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71668 1 Spectral Match to .alpha.-L-Asp-L-Phe from NIST14 ESI QqQ Isolated Data from Chris Turck Data deposited by fevargas M+H 281.112 0.0 1 13433095 3 Positive GNPS-NIST14-MATCHES 281.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136757 CCMSLIB00003136757 71647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733156 7.16497 6.0 0.0020141602 281.114 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71647 1 Spectral Match to .alpha.-L-Asp-L-Phe from NIST14 ESI QqQ Isolated Data from Chris Turck Data deposited by fevargas M+H 281.112 0.0 1 13433095 3 Positive GNPS-NIST14-MATCHES 281.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136757 CCMSLIB00013026891 31077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.733103 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31077 1 PRIMAQUINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 260.176 259.168 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INDBQLZJXZLFIT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 260.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013026891 CCMSLIB00013026891 37841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733103 0.0 6.0 0.0 260.176 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37841 1 PRIMAQUINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 260.176 259.168 1 COc1cc(NC(C)CCCN)c2ncccc2c1 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INDBQLZJXZLFIT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 260.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O INDBQLZJXZLFIT-UHFFFAOYSA-N INDBQLZJXZLFIT Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013026891 CCMSLIB00003139643 79212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733099 0.0 8.0 0.0 281.248 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79212 1 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 ESI qTof Isolated Data from P. Dorrestein R. Knight Data deposited by aaksenov M+H 281.248 280.24 1 2420566 CCCCC/C=C\C=C\CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+ 3 Positive GNPS-NIST14-MATCHES 281.248 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 GKJZMAHZJGSBKD-NMMTYZSQSA-N GKJZMAHZJGSBKD Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139643 CCMSLIB00010011395 63967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.733093 0.0 8.0 0.0 371.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63967 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00010011395 20709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.733093 0.0 8.0 0.0 371.233 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20709 1 Trp-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 371.233 370.226 1 O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.233 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H30N2O3 DTOHGLOKPCEOPZ-UHFFFAOYSA-N DTOHGLOKPCEOPZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011395 CCMSLIB00011432510 3395 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733075 0.0 15.0 0.0 577.505 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3395 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00011432747 26629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733056 1.86246 8.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26629 1 Met-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432747 CCMSLIB00010111331 66034 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.733041 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66034 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00011429947 83815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.732999 0.0 15.0 0.0 514.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83815 1 (((3a,7a)-3,7-dihydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+H 514.283 513.276 1 O=S(O)(CCNC(CC[C@@H](C)C([C@]12C)CC[C@@]1([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O)=O)=O InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18?,19+,20+,21-,24+,25+,26-/m1/s1 1 Positive BILELIB19 514.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO7S FFCCMCGVGUOGGP-APWUFQEESA-N FFCCMCGVGUOGGP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429947 CCMSLIB00005464788 22109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732987 2.71262 10.0 0.0010070801 371.257 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22109 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.258 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 371.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464788 CCMSLIB00003137703 69952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732956 2.32953 11.0 0.0010070801 432.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69952 1 Spectral Match to Glycoursodeoxycholic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 432.311 449.314 1 64480666 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 3 Positive GNPS-NIST14-MATCHES 432.311 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137703 CCMSLIB00005464980 35143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732914 0.0 12.0 0.0 371.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35143 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.294 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 371.294 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464980 CCMSLIB00005464971 30913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732885 1.82104 12.0 0.0009765625 536.266 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30913 1 """2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 536.265 513.276 1 [H][C@@]1([C@@H](O)[C@@H](O)[C@]2([C@]3(C)CC[C@@H](O)C2)[H])[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](/C=C/C(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H43NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h4,7,15-20,22-24,28,30-31H,5-6,8-14H2,1-3H3,(H,27,29)(H,32,33,34)/b7-4+/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1""" 1 Positive BILELIB19 536.265 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO7S JZAIXDCPNUAWTQ-KAJAMYNGSA-N JZAIXDCPNUAWTQ Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464971 CCMSLIB00016341976 83859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.732744 0.0 12.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83859 1 Threonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 494.348 493.34 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1309 CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C28H47NO6/c1-15(5-8-23(32)33)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(13-17(27)14-22(24)31)29-25(16(2)30)26(34)35/h15-22,24-25,29-31H,5-14H2,1-4H3,(H,32,33)(H,34,35)/t15-,16?,17+,18?,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO6 UKUASYLOJMDLQH-JZMRGDKWSA-N UKUASYLOJMDLQH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341976 CCMSLIB00005738678 54457 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.732735 2.57378 10.0 0.0010070801 391.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54457 1 Massbank:RP007902 5?-Cholanic Acid-3?-ol-6-one|5alpha-CHOLANIC ACID-3alpha-OL-6-ONE|4-(3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid ESI qTof Isolated Massbank Massbank M+H 391.284 0.0 1 2393-61-5 CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C 1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28) 3 Positive MASSBANK 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 JWZBXKZZDYMDCJ-UHFFFAOYSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738678 CCMSLIB00006583966 32378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732701 2.06227 8.0 0.0010070801 488.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32378 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583966 CCMSLIB00006583868 33169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.7327 0.0 6.0 0.0 528.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33169 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M+Na 528.33 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 528.33 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583868 CCMSLIB00006582722 62700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732596 5.39504 7.0 0.0029907227 554.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62700 1 Tyr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582722 CCMSLIB00011432715 43576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.732575 1.70314 10.0 0.0009765625 573.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43576 1 Tyr-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-30(38)34-28(31(39)40)16-20-5-7-21(35)8-6-20)24-9-10-25-23-18-29(37)27-17-22(36)12-14-33(27,3)26(23)13-15-32(24,25)2/h5-8,19,22-29,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,22-,23+,24-,25+,26+,27+,28+,29+,32-,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 JCVJAOJXYPLYNK-FWTLTIHGSA-N JCVJAOJXYPLYNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432715 CCMSLIB00006583965 17354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.732558 0.0 14.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17354 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M+H 506.348 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 506.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583965 CCMSLIB00006582517 41776 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732504 5.16194 7.0 0.0029907227 579.382 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41776 1 Trp-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 579.379 578.372 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@@H](O)C[C@]6([H])C[C@@H](CC[C@]6(C)[C@H]5CC[C@@]43C)O InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,23-,25-,26+,27+,29?,30+,32+,34+,35-/m1/s1 2 Positive BILELIB19 579.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C35H50N2O5 CYHFCBVFHBCQHF-ROCQNFIOSA-N CYHFCBVFHBCQHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582517 CCMSLIB00011434814 51405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.732503 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51405 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 79193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.732503 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79193 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 79502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.732503 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79502 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 50925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.732503 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_50925 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 51432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.732503 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51432 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 79484 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.732503 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79484 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00016341866 12946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.7325 1.94393 10.0 0.0009765625 502.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12946 1 Histamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 502.364 501.357 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1171 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47N3O4/c1-17(4-7-26(35)36)21-5-6-22-27-23(14-25(34)29(21,22)3)28(2)10-8-19(12-18(28)13-24(27)33)31-11-9-20-15-30-16-32-20/h15-19,21-25,27,31,33-34H,4-14H2,1-3H3,(H,30,32)(H,35,36)/t17-,18+,19?,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 502.364 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O4 LZHVBRBRMNHYKX-WOJFTJRQSA-N LZHVBRBRMNHYKX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341866 CCMSLIB00006584886 3344 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732493 0.0 10.0 0.0 454.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3344 1 Pro-UDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 454.332 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@@H](O)C[C@]5([H])C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)O InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 454.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-OBIWQJBISA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584886 CCMSLIB00003139108 50699 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.732479 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50699 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.732479 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50695 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.732479 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50691 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.732479 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50690 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.732479 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50701 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.732479 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50574 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.732479 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50602 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.732479 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50594 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50604 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.732479 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50604 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.732479 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50586 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.732479 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50682 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.732479 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50667 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.732479 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50575 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00005465959 17393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.732462 1.86603 14.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17393 1 Asparagine conjugated cholic acid ESI qToF Synthetic Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@@H](CC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C """InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465959 CCMSLIB00016341807 77686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732454 0.0 11.0 0.0 551.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77686 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00011432475 21967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.732428 1.87639 19.0 0.0009765625 520.448 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21967 1 Spermidine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 520.447 519.44 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O3/c1-21(7-10-28(37)34-18-6-17-33-16-5-4-15-32)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(35)19-22(30)20-27(29)36/h21-27,29,33,35-36H,4-20,32H2,1-3H3,(H,34,37)/t21-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 520.447 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O3 BWVYUUZBZCHEKX-QRGURNCMSA-N BWVYUUZBZCHEKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432475 CCMSLIB00006114412 72464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.732419 0.0 7.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72464 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016341671 77462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732408 0.0 6.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77462 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 77470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732408 0.0 6.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77470 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 77448 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732408 0.0 6.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77448 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00011432540 33172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732391 3.74804 13.0 0.0020141602 537.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33172 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 537.39 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 537.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432540 CCMSLIB00013641423 59566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732353 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_59566 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00013641423 52836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.732353 0.0 7.0 0.0 218.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_52836 1 3-hydroxypropionyl spermidine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 218.186 217.179 1 NCCCNCCCCNC(=O)CCO """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15)""" """InChI=1S/C10H23N3O2/c11-5-3-7-12-6-1-2-8-13-10(15)4-9-14/h12,14H,1-9,11H2,(H,13,15) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 218.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H23N3O2 BUXRNUPNCUNXRX-UHFFFAOYSA-N BUXRNUPNCUNXRX Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641423 CCMSLIB00005464547 69462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732352 0.0 12.0 0.0 414.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69462 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 414.3 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464547 CCMSLIB00000846378 72467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.732238 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72467 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016341866 571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.732223 1.94393 11.0 0.0009765625 502.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_571 1 Histamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 502.364 501.357 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1171 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47N3O4/c1-17(4-7-26(35)36)21-5-6-22-27-23(14-25(34)29(21,22)3)28(2)10-8-19(12-18(28)13-24(27)33)31-11-9-20-15-30-16-32-20/h15-19,21-25,27,31,33-34H,4-14H2,1-3H3,(H,30,32)(H,35,36)/t17-,18+,19?,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 502.364 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O4 LZHVBRBRMNHYKX-WOJFTJRQSA-N LZHVBRBRMNHYKX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341866 CCMSLIB00010110864 13434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.732085 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_13434 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00006582454 67757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.732074 39.5819 14.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67757 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582454 CCMSLIB00011432549 49231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.731981 3.92518 9.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49231 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 505.363 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432549 CCMSLIB00011432549 49286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.731981 3.92518 9.0 0.0019836426 505.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49286 1 Orn-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 505.363 522.367 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC[C@@H](C(O)=O)N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-12-4-5-22(30)27(36)37)19-7-8-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O6 ZJVOKOXATAIJCR-KHUVAGFZSA-N ZJVOKOXATAIJCR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432549 CCMSLIB00016341890 22349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.731961 3.81205 9.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22349 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00016341890 22329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.731961 3.81205 9.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_22329 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00011429950 35989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.731926 0.0 16.0 0.0 531.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35989 1 (((3a,7a)-3,7-dihydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 531.31 513.276 1 O=S(O)(CCNC(CC[C@@H](C)C([C@]12C)CC[C@@]1([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O)=O)=O InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18?,19+,20+,21-,24+,25+,26-/m1/s1 1 Positive BILELIB19 531.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO7S FFCCMCGVGUOGGP-APWUFQEESA-N FFCCMCGVGUOGGP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429950 CCMSLIB00010107858 79759 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.731866 2.06243 6.0 0.0010070801 488.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79759 1 N-Choloylglycine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 488.298 0.0 1 CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)""" 3 Positive BERKELEY-LAB 488.298 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-UHFFFAOYSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107858 CCMSLIB00016212501 54229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.731757 2.27223 6.0 0.0010070801 443.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_54229 1 2-fluorocinnamic-acid_cinchonine [CCS=214.23626708984375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.212 442.205 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=Cc1ccccc1F)c1ccnc2ccccc12 InChI=1S/C28H27FN2O2/c1-2-19-18-31-16-14-21(19)17-26(31)28(23-13-15-30-25-10-6-4-8-22(23)25)33-27(32)12-11-20-7-3-5-9-24(20)29/h2-13,15,19,21,26,28H,1,14,16-18H2/t19-,21-,26-,28-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 443.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H27FN2O2 VYHAYQPKBWGANB-WGEHHHFFSA-N VYHAYQPKBWGANB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212501 CCMSLIB00016212501 11019 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.731757 2.27223 6.0 0.0010070801 443.213 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11019 1 2-fluorocinnamic-acid_cinchonine [CCS=214.23626708984375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 443.212 442.205 1 C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=Cc1ccccc1F)c1ccnc2ccccc12 InChI=1S/C28H27FN2O2/c1-2-19-18-31-16-14-21(19)17-26(31)28(23-13-15-30-25-10-6-4-8-22(23)25)33-27(32)12-11-20-7-3-5-9-24(20)29/h2-13,15,19,21,26,28H,1,14,16-18H2/t19-,21-,26-,28-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 443.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H27FN2O2 VYHAYQPKBWGANB-WGEHHHFFSA-N VYHAYQPKBWGANB Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212501 CCMSLIB00016341888 22155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.73175 3.65292 7.0 0.0020141602 551.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22155 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00003137992 2659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.731691 0.0 8.0 0.0 295.227 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2659 1 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 295.227 0.0 1 54739309 3 Positive GNPS-NIST14-MATCHES 295.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137992 CCMSLIB00005465571 5558 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731633 1.75759 19.0 0.0010375977 590.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5558 1 """2-((4R)-N-benzyl-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 590.351 589.344 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(CC5=CC=CC=C5)CCS(=O)(O)=O)=O)C """InChI=1S/C33H51NO6S/c1-22(9-12-30(37)34(17-18-41(38,39)40)21-23-7-5-4-6-8-23)26-10-11-27-31-28(14-16-33(26,27)3)32(2)15-13-25(35)19-24(32)20-29(31)36/h4-8,22,24-29,31,35-36H,9-21H2,1-3H3,(H,38,39,40)/t22-,24+,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1""" 1 Positive BILELIB19 590.351 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6S HVNRNWTTWOOXEC-KEWKXRTMSA-N HVNRNWTTWOOXEC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465571 CCMSLIB00005464788 5733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.731624 2.71262 11.0 0.0010070801 371.257 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5733 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.258 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 371.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464788 CCMSLIB00011434814 8581 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.731554 0.0 7.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8581 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 30290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.731554 0.0 7.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30290 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 30462 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.731554 0.0 7.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30462 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 8170 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.731554 0.0 7.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8170 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 8552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.731554 0.0 7.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_8552 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 30477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.731554 0.0 7.0 0.0 303.17 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_30477 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00016341881 77812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.73149 2.02508 12.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77812 1 Phenethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1473 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(19-28(35)32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-16-14-21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 KEUDBEDNZCQAES-KBLMIZPOSA-N KEUDBEDNZCQAES Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341881 CCMSLIB00011434757 83361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.73133 0.0 7.0 0.0 234.116 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83361 1 Met-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 234.116 233.109 1 CCCCC(NC(CCSC)C(O)=O)=O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 234.116 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434757 CCMSLIB00011434757 15032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.73133 0.0 7.0 0.0 234.116 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15032 1 Met-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 234.116 233.109 1 CCCCC(NC(CCSC)C(O)=O)=O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 234.116 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434757 CCMSLIB00011434757 15171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.73133 0.0 7.0 0.0 234.116 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_15171 1 Met-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 234.116 233.109 1 CCCCC(NC(CCSC)C(O)=O)=O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 234.116 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434757 CCMSLIB00011434757 83283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.73133 0.0 7.0 0.0 234.116 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_83283 1 Met-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 234.116 233.109 1 CCCCC(NC(CCSC)C(O)=O)=O InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 234.116 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO3S BXHXAMZDCPRECC-UHFFFAOYSA-N BXHXAMZDCPRECC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434757 CCMSLIB00005464728 28013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.731314 0.0 11.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28013 1 """methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 C[C@@H]([C@H]1CC[C@]2(O)[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-15(5-6-21(28)30-4)18-9-12-25(29)22-19(8-11-24(18,25)3)23(2)10-7-17(26)13-16(23)14-20(22)27/h15-20,22,26-27,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,22+,23+,24-,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 BBQNKFCDPDYHLC-SEYSDJQSSA-N BBQNKFCDPDYHLC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464728 CCMSLIB00006583903 18027 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.731313 0.0 14.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18027 1 Ala-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583903 CCMSLIB00016341671 491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.731223 0.0 6.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_491 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.731223 0.0 6.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_474 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.731223 0.0 6.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_458 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00006582250 67896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.731115 0.0 12.0 0.0 523.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67896 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582250 CCMSLIB00003140107 28722 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.731105 10.55822 7.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28722 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00003140107 28717 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.731105 10.55822 7.0 0.0029907227 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28717 1 Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 283.26 0.0 1 17773307 3 Positive GNPS-NIST14-MATCHES 283.26 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140107 CCMSLIB00000846378 19523 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731098 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19523 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 19811 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731098 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19811 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 19873 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731098 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19873 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 20155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731098 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_20155 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 19981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731098 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19981 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 19653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731098 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19653 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 19686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731098 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19686 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 19491 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731098 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19491 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 19876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731098 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19876 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 19642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731098 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19642 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00000846378 19624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731098 0.0 6.0 0.0 203.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_19624 1 NCGC00164361-03!decanedioic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 203.128 202.121 1 OC(=O)CCCCCCCCC(O)=O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 203.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N CXMXRPHRNRROMY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000846378 CCMSLIB00016341804 68169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.731084 2.02886 14.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68169 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 68198 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.731084 2.02886 14.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68198 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 68173 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.731084 2.02886 14.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68173 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016212175 67726 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731075 3.98156 11.0 0.0019836426 498.21 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67726 1 glucuronic-acid_3(p-tolyl)propionic-acid_L-citrulline [CCS=210.08238220214844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 498.208 497.201 1 Cc1ccc(CCC(=O)NC(=O)NCCC[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O)cc1 InChI=1S/C22H31N3O10/c1-12-4-6-13(7-5-12)8-9-16(28)25-22(35)23-10-2-3-14(21(33)34)24-20(32)19(31)18(30)17(29)15(27)11-26/h4-7,11,14-15,17-19,27,29-31H,2-3,8-10H2,1H3,(H,24,32)(H,33,34)(H2,23,25,28,35)/t14-,15-,17+,18-,19-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 498.208 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H31N3O10 YBCMSVLKPFTMJH-AEIBSFOJSA-N YBCMSVLKPFTMJH Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212175 CCMSLIB00016212175 67585 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731075 3.98156 11.0 0.0019836426 498.21 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67585 1 glucuronic-acid_3(p-tolyl)propionic-acid_L-citrulline [CCS=210.08238220214844] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 498.208 497.201 1 Cc1ccc(CCC(=O)NC(=O)NCCC[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O)cc1 InChI=1S/C22H31N3O10/c1-12-4-6-13(7-5-12)8-9-16(28)25-22(35)23-10-2-3-14(21(33)34)24-20(32)19(31)18(30)17(29)15(27)11-26/h4-7,11,14-15,17-19,27,29-31H,2-3,8-10H2,1H3,(H,24,32)(H,33,34)(H2,23,25,28,35)/t14-,15-,17+,18-,19-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 498.208 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H31N3O10 YBCMSVLKPFTMJH-AEIBSFOJSA-N YBCMSVLKPFTMJH Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212175 CCMSLIB00000005526 26266 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.731063 1.30283 8.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26266 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 26297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.731063 1.30283 8.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26297 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 26219 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.731063 1.30283 8.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26219 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00016211594 36527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.731044 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36527 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582296 62709 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.731017 1.95646 7.0 0.0010375977 530.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62709 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 530.345 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 530.345 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582296 CCMSLIB00016341908 32531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.730831 3.60716 7.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32531 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 32482 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.730831 3.60716 7.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32482 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 32500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.730831 3.60716 7.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32500 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00000005526 78358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.730824 1.30283 9.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78358 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 78388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.730824 1.30283 9.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78388 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 78333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.730824 1.30283 9.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78333 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00003136765 40274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.730733 0.0 10.0 0.0 283.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_40274 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1 112798 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ 3 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765 CCMSLIB00006584194 11273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.730682 0.0 8.0 0.0 454.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11273 1 Pro-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 454.332 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 454.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584194 CCMSLIB00004704781 59752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.730678 4.94496 14.0 0.0020141602 407.314 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59752 1 Methyl Deoxycholate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF013718 [M+H]+ 407.316 0.0 1 COC(=O)CCC(C)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15?,16-,17-,18?,19?,20?,21?,22+,24+,25-/m1/s1 3 positive MONA 407.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O4 ZHUOOEGSSFNTNP-HWAYZWBCSA-N ZHUOOEGSSFNTNP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004704781 CCMSLIB00006583866 23534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.730506 2.06227 14.0 0.0010070801 488.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23534 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583866 CCMSLIB00016341964 85427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.730495 0.0 11.0 0.0 507.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85427 1 Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 507.379 506.372 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1210 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-23(27(35)36)5-4-14-30/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-14-4-5-23(30)27(35)36/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 507.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O5 LYEFTVSZVGCECN-PRGAIKFVSA-N LYEFTVSZVGCECN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341964 CCMSLIB00016341964 85362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.730495 0.0 11.0 0.0 507.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85362 1 Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 507.379 506.372 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1210 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-23(27(35)36)5-4-14-30/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-14-4-5-23(30)27(35)36/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 507.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O5 LYEFTVSZVGCECN-PRGAIKFVSA-N LYEFTVSZVGCECN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341964 CCMSLIB00016211594 48321 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.730432 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48321 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 29910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.730432 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_29910 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005465782 38638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.730388 2.39777 12.0 0.0009765625 407.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38638 1 """(R)-4-((1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 407.279 424.283 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14+,15-,16+,17+,18-,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 407.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O6 UYVVLXVBEQAATF-WAIVXGPNSA-N UYVVLXVBEQAATF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465782 CCMSLIB00006582286 5152 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.730373 31.39404 11.0 0.016021729 510.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5152 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00006582286 5055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.730373 31.39404 11.0 0.016021729 510.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5055 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00006582710 49210 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.730365 4.14714 13.0 0.0019836426 478.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49210 1 Ser-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-ZMEXJDIVSA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582710 CCMSLIB00016341863 84357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.730211 0.0 13.0 0.0 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84357 1 GABA_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 494.348 493.34 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1308 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C28H47NO6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-23(31)28(19,20)3)27(2)11-10-18(13-17(27)14-22(26)30)29-12-4-5-24(32)33/h16-23,26,29-31H,4-15H2,1-3H3,(H,32,33)(H,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO6 CQEIEXLLVNFHAB-ZVZDPSBCSA-N CQEIEXLLVNFHAB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341863 CCMSLIB00011432654 2912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.730177 3.69654 7.0 0.001953125 528.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2912 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 528.366 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.366 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432654 CCMSLIB00011432654 2890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.730177 3.69654 7.0 0.001953125 528.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2890 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 528.366 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.366 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432654 CCMSLIB00011432654 2883 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.730177 3.69654 7.0 0.001953125 528.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2883 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 528.366 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.366 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432654 CCMSLIB00016341780 48597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.730128 0.0 7.0 0.0 486.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_48597 1 Histamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 486.369 485.362 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1260 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47N3O3/c1-18(4-7-26(34)35)22-5-6-23-27-24(9-12-29(22,23)3)28(2)11-8-20(14-19(28)15-25(27)33)31-13-10-21-16-30-17-32-21/h16-20,22-25,27,31,33H,4-15H2,1-3H3,(H,30,32)(H,34,35)/t18-,19+,20?,22-,23+,24+,25-,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 486.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O3 ZDFFIACKKXHGQA-AOEXPMLKSA-N ZDFFIACKKXHGQA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341780 CCMSLIB00016341908 54961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.730123 1.85824 9.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54961 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 54952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.730123 1.85824 9.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54952 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 54933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.730123 1.85824 9.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54933 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00005731255 62877 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.730112 0.0 7.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62877 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731255 CCMSLIB00016357528 84006 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.730073 4.11544 8.0 0.0020141602 489.418 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84006 1 Agmatine_Dehydrolithocholicacid (known isomers: 2; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 489.416 488.409 1 Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1324 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(32-16-4-5-17-33-27(30)31)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25,32H,4-18H2,1-3H3,(H,34,35)(H4,30,31,33)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(33(27(31)32)17-5-4-16-30)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25H,4-18,30H2,1-3H3,(H3,31,32)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 [M+H]+;InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(33-27(31)32-17-5-4-16-30)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25H,4-18,30H2,1-3H3,(H,34,35)(H3,31,32,33)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 489.416 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O2 WZDMSWCXPRFGSZ-PQTIYLFISA-N WZDMSWCXPRFGSZ Steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357528 CCMSLIB00016212178 67747 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.730039 0.0 8.0 0.0 510.246 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67747 1 flurbiprofen_6-heptynoic-acid_L-citrulline [CCS=211.99659729003906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 510.246 509.238 1 C#CCCCCC(=O)NC(=O)NCCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O InChI=1S/C28H32FN3O5/c1-3-4-5-9-14-25(33)32-28(37)30-17-10-13-24(27(35)36)31-26(34)19(2)21-15-16-22(23(29)18-21)20-11-7-6-8-12-20/h1,6-8,11-12,15-16,18-19,24H,4-5,9-10,13-14,17H2,2H3,(H,31,34)(H,35,36)(H2,30,32,33,37)/t19?,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 510.246 UPDATE-SINGLE-ANNOTATED-GOLD Gold CH4 BYFFQMIMCSRVQW-WIIYFNMSSA-N BYFFQMIMCSRVQW mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212178 CCMSLIB00016212178 67692 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.730039 0.0 8.0 0.0 510.246 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67692 1 flurbiprofen_6-heptynoic-acid_L-citrulline [CCS=211.99659729003906] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 510.246 509.238 1 C#CCCCCC(=O)NC(=O)NCCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O InChI=1S/C28H32FN3O5/c1-3-4-5-9-14-25(33)32-28(37)30-17-10-13-24(27(35)36)31-26(34)19(2)21-15-16-22(23(29)18-21)20-11-7-6-8-12-20/h1,6-8,11-12,15-16,18-19,24H,4-5,9-10,13-14,17H2,2H3,(H,31,34)(H,35,36)(H2,30,32,33,37)/t19?,24-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 510.246 UPDATE-SINGLE-ANNOTATED-GOLD Gold CH4 BYFFQMIMCSRVQW-WIIYFNMSSA-N BYFFQMIMCSRVQW mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212178 CCMSLIB00006582283 5515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.729882 41.7904 14.0 0.019989014 478.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5515 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582283 CCMSLIB00006582510 83325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.729846 38.8796 11.0 0.017974854 462.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83325 1 Ser-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582510 CCMSLIB00005723443 33347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.729808 4.16481 7.0 0.0009918213 238.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33347 1 Tyrosine butyl ester LC-ESI Orbitrap Other Cheng-Chih Hsu Hsin-Hsiang Chung M+H 238.143 237.14 1 CCCCOC(=O)C(N)Cc1ccc(O)cc1 InChI=1S/C13H19NO3/c1-2-3-8-17-13(16)12(14)9-10-4-6-11(15)7-5-10/h4-7,12,15H,2-3,8-9,14H2,1H3 3 Positive GNPS-LIBRARY 238.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H19NO3 DCAUNIBIBOKWOZ-UHFFFAOYSA-N DCAUNIBIBOKWOZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723443 CCMSLIB00005723443 45223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.729808 4.16481 7.0 0.0009918213 238.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_45223 1 Tyrosine butyl ester LC-ESI Orbitrap Other Cheng-Chih Hsu Hsin-Hsiang Chung M+H 238.143 237.14 1 CCCCOC(=O)C(N)Cc1ccc(O)cc1 InChI=1S/C13H19NO3/c1-2-3-8-17-13(16)12(14)9-10-4-6-11(15)7-5-10/h4-7,12,15H,2-3,8-9,14H2,1H3 3 Positive GNPS-LIBRARY 238.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H19NO3 DCAUNIBIBOKWOZ-UHFFFAOYSA-N DCAUNIBIBOKWOZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723443 CCMSLIB00013641476 83657 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.7298 3.524 6.0 0.0009765625 277.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83657 1 3-hydroxypropionyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 277.118 276.111 1 O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1""" """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 277.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O4 JAEUFNQTYUYTDC-LBPRGKRZSA-N JAEUFNQTYUYTDC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641476 CCMSLIB00016211594 36411 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.729736 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_36411 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00012176430 30635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.729706 5.32974 6.0 0.0009918213 186.091 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_30635 1 Indolbutyric acid - IBA LC-ESI Orbitrap Commercial Taicia Fill Rodolfo Dantas M+H-H2O 186.092 203.095 1 133-32-4 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 3 Positive GNPS-LIBRARY 186.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176430 CCMSLIB00005464788 14405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.729691 0.0 10.0 0.0 371.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14405 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.258 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 371.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464788 CCMSLIB00011432526 88150 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.729652 5.66057 7.0 0.0029907227 528.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_88150 1 His-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 528.343 545.346 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 528.343 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H47N3O6 GOBIDZCUVCOUAI-YJZFKLOMSA-N GOBIDZCUVCOUAI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432526 CCMSLIB00005788119 83854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.729639 1.87311 11.0 0.0009765625 521.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83854 1 Glutamic chenodeoxycholic acid putative LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 521.36 0.0 1 C[CH](CCC(N[CH](CCC(N)=O)C(O)=O)=O)[CH]1CC[C]2([H])[C]3([H])[CH](O)C[C]4([H])C[CH](O)CC[C]4(C)[CH]3CC[C]21C InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37) 3 Positive GNPS-LIBRARY 521.36 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C29H48N2O6 WKNSSWRPDRZCAQ-UHFFFAOYSA-N WKNSSWRPDRZCAQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788119 CCMSLIB00010118603 59845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.729534 40.82361 7.0 0.010986328 269.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_59845 1 4'-Hydroxy-4-methoxy-2'-methylchalcone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 269.117 0.0 1 COc1ccc(C=CC(=O)c2ccc(O)cc2C)cc1 """InChI=1S/C17H16O3/c1-12-11-14(18)6-9-16(12)17(19)10-5-13-3-7-15(20-2)8-4-13/h3-11,18H,1-2H3/b10-5+""" 3 Positive BERKELEY-LAB 269.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H16O3 AJFTWGKYXHISKT-UHFFFAOYSA-N AJFTWGKYXHISKT Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010118603 CCMSLIB00006582648 19346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.729466 1.99279 11.0 0.0010070801 505.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19346 1 Ornithine-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@@H](CCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-HLCSIKPNSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582648 CCMSLIB00006582648 19276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.729466 1.99279 11.0 0.0010070801 505.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19276 1 Ornithine-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@@H](CCCN)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-HLCSIKPNSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582648 CCMSLIB00016341908 35937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.729393 1.85824 8.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35937 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 35948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.729393 1.85824 8.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35948 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 35885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.729393 1.85824 8.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35885 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00011432770 38013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.729378 2.02486 19.0 0.0010070801 497.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38013 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 497.359 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 497.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432770 CCMSLIB00006679326 40848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.729343 5.75159 6.0 0.0010070801 175.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_40848 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00016211594 39984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.729334 3.72374 7.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39984 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016347745 51485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.729112 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51485 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00003135413 9998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.729078 3.23514 11.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_9998 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00006680127 1335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.729035 1.94552 9.0 0.0010375977 533.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1335 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 3 positive MONA 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127 CCMSLIB00006680127 72293 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.729035 1.94552 9.0 0.0010375977 533.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72293 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1 C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1""" 3 positive MONA 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127 CCMSLIB00010103055 12388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728902 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12388 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00010103055 12369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728902 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12369 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00006583636 83138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.728881 3.63339 8.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83138 1 Tyr-aMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583636 CCMSLIB00006583636 83133 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.728881 3.63339 8.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83133 1 Tyr-aMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583636 CCMSLIB00006583636 83134 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.728881 3.63339 8.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83134 1 Tyr-aMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583636 CCMSLIB00006583636 83137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.728881 3.63339 8.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83137 1 Tyr-aMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583636 CCMSLIB00006583636 83140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.728881 3.63339 8.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83140 1 Tyr-aMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583636 CCMSLIB00006583636 83139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.728881 3.63339 8.0 0.0020141602 554.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83139 1 Tyr-aMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 554.347 571.351 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-27(37)34-26(31(40)41)16-19-5-7-20(35)8-6-19)22-9-10-23-28-24(13-15-32(22,23)2)33(3)14-12-21(36)17-25(33)29(38)30(28)39/h5-8,18,21-26,28-30,35-36,38-39H,4,9-17H2,1-3H3,(H,34,37)(H,40,41)/t18-,21-,22-,23+,24+,25+,26?,28+,29+,30+,32-,33-/m1/s1 2 Positive BILELIB19 554.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO7 VLRUVFSQMXAAOI-UPWABIOESA-N VLRUVFSQMXAAOI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583636 CCMSLIB00005463904 48342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.728876 0.0 11.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48342 1 CHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 391.284 408.288 1 81-25-4 221493.0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463904 CCMSLIB00016341671 44155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.728849 0.0 8.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44155 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 44190 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.728849 0.0 8.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44190 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 44149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.728849 0.0 8.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44149 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00011432618 37091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.728825 0.0 11.0 0.0 557.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37091 1 Phe-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 557.395 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 557.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432618 CCMSLIB00010103055 32882 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728816 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32882 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00010103055 32863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728816 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32863 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00011432473 80947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.728802 2.10949 15.0 0.0010070801 477.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80947 1 Cadaverine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 477.405 476.398 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O3/c1-19(7-10-26(34)31-16-6-4-5-15-30)22-8-9-23-27-24(12-14-29(22,23)3)28(2)13-11-21(32)17-20(28)18-25(27)33/h19-25,27,32-33H,4-18,30H2,1-3H3,(H,31,34)/t19-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1 1 Positive BILELIB19 477.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O3 QXCOJCIHBRJWEX-NKRMQULXSA-N QXCOJCIHBRJWEX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432473 CCMSLIB00016211594 5486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.728601 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5486 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006356419 63784 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.7286 17.7617 7.0 0.0039978027 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63784 1 sinapic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 225.08 224.068 1 O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) 1 Positive BMDMS-NP 225.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356419 CCMSLIB00006584483 18020 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.728443 3.93293 9.0 0.0019836426 504.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18020 1 Ile/Leu-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-WIGMELMQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584483 CCMSLIB00006584483 18036 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.728443 3.93293 9.0 0.0019836426 504.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18036 1 Ile/Leu-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-WIGMELMQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584483 CCMSLIB00016211594 34103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.728418 3.72374 6.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34103 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341807 21489 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728396 1.88181 11.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21489 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00006114412 55323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728358 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55323 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00011429986 71061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.728296 0.0 8.0 0.0 515.315 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_71061 1 (((3a)-3-hydroxy-7-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 515.315 497.281 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])C(CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O)=O)=O InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19-,20+,21+,24+,25+,26-/m1/s1 1 Positive BILELIB19 515.315 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6S QNRIYEYAHVEGQJ-XXWCUKRASA-N QNRIYEYAHVEGQJ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429986 CCMSLIB00016357566 84658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.728274 1.93803 7.0 0.0010375977 535.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84658 1 Serotonin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 535.389 534.382 1 Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1553 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O3/c1-21(4-11-32(38)39)28-8-9-29-26-7-5-23-18-24(12-15-33(23,2)30(26)13-16-34(28,29)3)35-17-14-22-20-36-31-10-6-25(37)19-27(22)31/h6,10,19-21,23-24,26,28-30,35-37H,4-5,7-9,11-18H2,1-3H3,(H,38,39)/t21-,23-,24?,26+,28-,29+,30+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 535.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O3 VBZKPYODEYOBFM-JQCQZCKOSA-N VBZKPYODEYOBFM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357566 CCMSLIB00006582033 85455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.728203 0.0 10.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85455 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00006582033 85450 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.728203 0.0 10.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85450 1 Glu-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582033 CCMSLIB00011432539 23524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.728185 1.81044 18.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23524 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 23511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.728185 1.81044 18.0 0.0009765625 539.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23511 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00012447360 22302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.728174 3.2889 6.0 0.0010070801 306.207 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22302 1 Capsaicin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 306.206 305.199 1 COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ YKPUWZUDDOIDPM-SOFGYWHQSA-N 1 Positive MSNLIB-POSITIVE 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012447360 CCMSLIB00010111415 73104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728165 0.0 9.0 0.0 273.242 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_73104 1 16-Hydroxyhexadecanoic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 273.242 0.0 1 O=C(O)CCCCCCCCCCCCCCCO """InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)""" 3 Positive BERKELEY-LAB 273.242 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H32O3 UGAGPNKCDRTDHP-UHFFFAOYSA-N UGAGPNKCDRTDHP Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111415 CCMSLIB00013641476 69276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.728139 0.0 6.0 0.0 277.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_69276 1 3-hydroxypropionyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 277.118 276.111 1 O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1""" """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 277.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O4 JAEUFNQTYUYTDC-LBPRGKRZSA-N JAEUFNQTYUYTDC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641476 CCMSLIB00005465512 48845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.728105 2.58711 13.0 0.0010070801 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48845 1 """(4R)-4-((3R,5S,6S,7R,8R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 389.269 424.283 1 C[C@@H]([C@H]1CCC2[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17-,18+,20+,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O6 COCMFMBNEAMQMA-KRVSPHHKSA-N COCMFMBNEAMQMA Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465512 CCMSLIB00013015818 48068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728049 0.0 7.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_48068 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00011434849 17674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17674 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80713 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80713 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80559 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17397 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17397 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80830 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80830 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80733 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17621 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17621 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80789 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17577 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80818 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17871 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17805 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17805 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17702 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80635 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80656 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17852 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17852 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 17539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_17539 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00011434849 80684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.728048 4.06088 10.0 0.0009918213 244.239 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80684 1 spermidine-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 244.238 243.231 1 CCCCCC(NCCCCNCCCN)=O InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 244.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H29N3O JIORLZJEGXULKH-UHFFFAOYSA-N JIORLZJEGXULKH Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434849 CCMSLIB00006583668 35244 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.728045 1.81736 12.0 0.0009765625 537.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35244 1 Gln-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 537.353 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 537.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-UUPIKFERSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583668 CCMSLIB00013576291 513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.728044 0.0 8.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_513 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00005465831 65752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.72799 0.0 13.0 0.0 423.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65752 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 423.31 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 423.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465831 CCMSLIB00011432467 2752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.727937 2.24107 6.0 0.0010070801 449.375 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2752 1 1,3-diaminopropane-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 449.374 448.366 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O3/c1-17(5-8-24(32)29-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,30-31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1 1 Positive BILELIB19 449.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O3 CKINLYUESGTGNK-KYNCMJSCSA-N CKINLYUESGTGNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432467 CCMSLIB00016357822 43681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.727887 3.82637 6.0 0.0020141602 526.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43681 1 3-methoxytyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 526.389 525.382 1 Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1793 COc1cc(CCNC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)ccc1O InChI=1S/C33H51NO4/c1-21(5-12-31(36)37)26-9-10-27-25-8-7-23-20-24(13-16-32(23,2)28(25)14-17-33(26,27)3)34-18-15-22-6-11-29(35)30(19-22)38-4/h6,11,19,21,23-28,34-35H,5,7-10,12-18,20H2,1-4H3,(H,36,37)/t21-,23-,24?,25+,26-,27+,28+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 526.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO4 WBOKIFSHVLXZFI-RHQPRJAJSA-N WBOKIFSHVLXZFI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357822 CCMSLIB00016357822 43686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.727887 3.82637 6.0 0.0020141602 526.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43686 1 3-methoxytyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 526.389 525.382 1 Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1793 COc1cc(CCNC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)ccc1O InChI=1S/C33H51NO4/c1-21(5-12-31(36)37)26-9-10-27-25-8-7-23-20-24(13-16-32(23,2)28(25)14-17-33(26,27)3)34-18-15-22-6-11-29(35)30(19-22)38-4/h6,11,19,21,23-28,34-35H,5,7-10,12-18,20H2,1-4H3,(H,36,37)/t21-,23-,24?,25+,26-,27+,28+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 526.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO4 WBOKIFSHVLXZFI-RHQPRJAJSA-N WBOKIFSHVLXZFI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357822 CCMSLIB00016357822 43685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.727887 3.82637 6.0 0.0020141602 526.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43685 1 3-methoxytyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 526.389 525.382 1 Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1793 COc1cc(CCNC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)ccc1O InChI=1S/C33H51NO4/c1-21(5-12-31(36)37)26-9-10-27-25-8-7-23-20-24(13-16-32(23,2)28(25)14-17-33(26,27)3)34-18-15-22-6-11-29(35)30(19-22)38-4/h6,11,19,21,23-28,34-35H,5,7-10,12-18,20H2,1-4H3,(H,36,37)/t21-,23-,24?,25+,26-,27+,28+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 526.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO4 WBOKIFSHVLXZFI-RHQPRJAJSA-N WBOKIFSHVLXZFI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357822 CCMSLIB00003136884 85069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.727873 4.2352 12.0 0.0019836426 468.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85069 1 Spectral Match to 3.alpha.,7.alpha.,12.alpha.-Trihydroxycholestanoic acid from NIST14 ESI HCD Isolated Data from Nediljko Budisa Data deposited by daniel M+NH4 468.37 0.0 1 547988 3 Positive GNPS-NIST14-MATCHES 468.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136884 CCMSLIB00006582285 79342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.727852 39.11609 10.0 0.018005371 460.324 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79342 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 460.306 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 460.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582285 CCMSLIB00006679326 34363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.72776 5.75159 6.0 0.0010070801 175.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_34363 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00006584721 35780 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.727744 2.25638 11.0 0.0010070801 446.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35780 1 Ala-HDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 446.326 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-24(31)28-16(2)25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,4)21(18)10-12-26(19,20)3/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,26-,27-/m1/s1 2 Positive BILELIB19 446.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 WOBPBTDFDODUKX-RONCKHPDSA-N WOBPBTDFDODUKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584721 CCMSLIB00006582082 9122 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.727688 0.0 7.0 0.0 571.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9122 1 Arg-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 571.383 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-11-26(37)34-24(27(38)39)5-4-14-33-28(31)32)21-9-10-22-20-8-7-18-15-19(35)12-13-29(18,2)23(20)16-25(36)30(21,22)3/h17-25,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,29+,30-/m1/s1 2 Positive BILELIB19 571.383 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 ODCMYURABUZDRD-HZPFSXGQSA-N ODCMYURABUZDRD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582082 CCMSLIB00016341670 82684 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.72768 0.0 7.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82684 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00016341670 82795 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.72768 0.0 7.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82795 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00016341670 82761 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.72768 0.0 7.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82761 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00013640956 25595 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.727566 0.0 8.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25595 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 25596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.727566 0.0 8.0 0.0 247.14 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25596 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006685309 33156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.727493 4.25386 12.0 0.0019836426 466.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33156 1 GLYCOCHOLIC ACID ESI qTof isolated MoNA MoNA:MoNA032849 M+H 466.316 0.0 1 C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 3 positive MONA 466.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006685309 CCMSLIB00006582402 38975 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.727422 35.6855 11.0 0.016998291 476.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38975 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582402 CCMSLIB00006582402 38970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.727422 35.6855 11.0 0.016998291 476.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38970 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582402 CCMSLIB00010111331 15698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.72737 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_15698 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00006437754 938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.727356 0.0 12.0 0.0 295.18 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_938 1 cinchonine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 295.18 294.173 1 OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 1 Positive BMDMS-NP 295.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N KMPWYEUPVWOPIM Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006437754 CCMSLIB00010113456 2568 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.727347 3.71334 8.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2568 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010113456 2551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.727347 3.71334 8.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2551 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00006377636 52 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.72728 0.0 8.0 0.0 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_52 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377636 CCMSLIB00016211594 39385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.727265 3.72374 6.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_39385 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341908 79333 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.727257 3.60716 11.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79333 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 79302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.727257 3.60716 11.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79302 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 79351 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.727257 3.60716 11.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79351 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00003139108 16912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.727064 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16912 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 16573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.727064 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16573 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 16879 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.727064 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16879 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 16983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.727064 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16983 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 16913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.727064 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16913 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 16539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.727064 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16539 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 16561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.727064 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16561 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 16499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.727064 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16499 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 16442 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.727064 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16442 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 16443 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.727064 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16443 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 16966 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.727064 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16966 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 16812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.727064 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16812 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 16935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.727064 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_16935 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00011432510 6891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.727049 1.691 16.0 0.0009765625 577.506 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6891 1 Spermine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 577.505 576.498 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O3/c1-24(8-11-31(41)38-21-7-20-37-18-5-4-17-36-19-6-16-35)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(39)22-25(33)23-30(32)40/h24-30,32,36-37,39-40H,4-23,35H2,1-3H3,(H,38,41)/t24-,25+,26-,27-,28+,29+,30-,32+,33+,34-/m1/s1 1 Positive BILELIB19 577.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O3 VKSXCAIXAFEBGC-NALGWUQGSA-N VKSXCAIXAFEBGC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432510 CCMSLIB00006584693 6807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726943 2.1123 10.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6807 1 Ser-HDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584693 CCMSLIB00005465832 65512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726933 2.40949 12.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65512 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465832 CCMSLIB00010107858 22073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.726928 2.06243 6.0 0.0010070801 488.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22073 1 N-Choloylglycine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 488.298 0.0 1 CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)""" 3 Positive BERKELEY-LAB 488.298 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO6 RFDAIACWWDREDC-UHFFFAOYSA-N RFDAIACWWDREDC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107858 CCMSLIB00016341866 63775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.726895 0.0 11.0 0.0 502.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_63775 1 Histamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 502.364 501.357 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1171 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47N3O4/c1-17(4-7-26(35)36)21-5-6-22-27-23(14-25(34)29(21,22)3)28(2)10-8-19(12-18(28)13-24(27)33)31-11-9-20-15-30-16-32-20/h15-19,21-25,27,31,33-34H,4-14H2,1-3H3,(H,30,32)(H,35,36)/t17-,18+,19?,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 502.364 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O4 LZHVBRBRMNHYKX-WOJFTJRQSA-N LZHVBRBRMNHYKX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341866 CCMSLIB00016211594 38451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.726834 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38451 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016342005 87 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.726783 2.10078 14.0 0.0010070801 479.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_87 1 Putrescine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 479.384 478.377 1 3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1212 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C28H50N2O4/c1-17(6-9-25(33)34)20-7-8-21-26-22(16-24(32)28(20,21)3)27(2)11-10-19(30-13-5-4-12-29)14-18(27)15-23(26)31/h17-24,26,30-32H,4-16,29H2,1-3H3,(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 479.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H50N2O4 MKNBFBXVTVWAPD-OKRUAAELSA-N MKNBFBXVTVWAPD Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016342005 CCMSLIB00016341908 5374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726773 3.60716 8.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5374 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 5446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726773 3.60716 8.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5446 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 5493 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726773 3.60716 8.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5493 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00005465875 67888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726716 3.91783 14.0 0.0019836426 506.313 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67888 1 Aspartate conjugated cholic acid ESI qToF Synthetic Dorrestein Emily Gentry M-H2O+H 506.311 523.315 1 C[C@H](CCC(N[C@@H](CC(O)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C """InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 506.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465875 CCMSLIB00004722200 62661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726673 2.04167 14.0 0.0009765625 478.317 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62661 1 Serine-Cholic Acid LC-ESI Orbitrap Other Pieter Dorrestein Fevargas M+H-H2O 478.316 495.32 0 CC(C1CCC2C1(C)C(O)CC3C2C(O)CC4C3(C)CCC(O)C4)CCC(NC(CO)C(O)=O)=O InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35) 3 Positive GNPS-LIBRARY 478.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO7 LLEBFOGPKXFKIL-UHFFFAOYSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004722200 CCMSLIB00016341864 44943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726663 2.03719 15.0 0.0010070801 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44943 1 GABA_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 494.347 493.34 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1230 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C28H47NO6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-23(31)28(19,20)3)27(2)11-10-18(13-17(27)14-22(26)30)29-12-4-5-24(32)33/h16-23,26,29-31H,4-15H2,1-3H3,(H,32,33)(H,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 494.347 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO6 CQEIEXLLVNFHAB-ZVZDPSBCSA-N CQEIEXLLVNFHAB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341864 CCMSLIB00016341864 44937 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726663 2.03719 15.0 0.0010070801 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44937 1 GABA_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 494.347 493.34 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1230 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C28H47NO6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-23(31)28(19,20)3)27(2)11-10-18(13-17(27)14-22(26)30)29-12-4-5-24(32)33/h16-23,26,29-31H,4-15H2,1-3H3,(H,32,33)(H,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 494.347 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO6 CQEIEXLLVNFHAB-ZVZDPSBCSA-N CQEIEXLLVNFHAB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341864 CCMSLIB00016341864 44940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726663 2.03719 15.0 0.0010070801 494.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_44940 1 GABA_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 494.347 493.34 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1230 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C28H47NO6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-23(31)28(19,20)3)27(2)11-10-18(13-17(27)14-22(26)30)29-12-4-5-24(32)33/h16-23,26,29-31H,4-15H2,1-3H3,(H,32,33)(H,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 494.347 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO6 CQEIEXLLVNFHAB-ZVZDPSBCSA-N CQEIEXLLVNFHAB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341864 CCMSLIB00006584650 13103 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.726606 0.0 13.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13103 1 Glu-HDCA ESI qToF Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-25(33)30-23(27(36)37)7-9-26(34)35)19-5-6-20-18-15-24(32)22-14-17(31)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 XAOYWKYKYAAHMJ-HUXYLRTPSA-N XAOYWKYKYAAHMJ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584650 CCMSLIB00006584650 13095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.726606 0.0 13.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13095 1 Glu-HDCA ESI qToF Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-25(33)30-23(27(36)37)7-9-26(34)35)19-5-6-20-18-15-24(32)22-14-17(31)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 XAOYWKYKYAAHMJ-HUXYLRTPSA-N XAOYWKYKYAAHMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584650 CCMSLIB00005464717 54995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726471 0.0 11.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_54995 1 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 355.263 390.277 1 [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" 1 Positive BILELIB19 355.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-KIHIVPLQSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464717 CCMSLIB00011432465 35276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726463 1.87294 16.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35276 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00011432557 84352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72642 1.70314 10.0 0.0009765625 573.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84352 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432471 83890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.726309 2.17329 16.0 0.0010070801 463.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83890 1 Putrescine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 463.389 462.382 1 NCCCCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O InChI=1S/C28H50N2O3/c1-18(6-9-25(33)30-15-5-4-14-29)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(31)16-19(27)17-24(26)32/h18-24,26,31-32H,4-17,29H2,1-3H3,(H,30,33)/t18-,19+,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1 1 Positive BILELIB19 463.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H50N2O3 LHLFDMOBWVGAJE-XFHNMMOESA-N LHLFDMOBWVGAJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432471 CCMSLIB00011435643 80300 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.726306 6.18645 8.0 0.0029907227 483.428 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80300 1 tryptamine-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 483.431 482.424 1 CCCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 483.431 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435643 CCMSLIB00011435643 50288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.726306 6.18645 8.0 0.0029907227 483.428 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50288 1 tryptamine-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 483.431 482.424 1 CCCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 483.431 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435643 CCMSLIB00011435643 50376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.726306 6.18645 8.0 0.0029907227 483.428 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50376 1 tryptamine-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 483.431 482.424 1 CCCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 483.431 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435643 CCMSLIB00011435643 80211 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.726306 6.18645 8.0 0.0029907227 483.428 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80211 1 tryptamine-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 483.431 482.424 1 CCCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 483.431 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435643 CCMSLIB00011435643 80177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.726306 6.18645 8.0 0.0029907227 483.428 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_80177 1 tryptamine-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 483.431 482.424 1 CCCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 483.431 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435643 CCMSLIB00011435643 50310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.726306 6.18645 8.0 0.0029907227 483.428 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_50310 1 tryptamine-C22:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 483.431 482.424 1 CCCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 483.431 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N HAWFHRQOMIMGFR Organoheterocyclic compounds Indoles and derivatives Indoles Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435643 CCMSLIB00011432687 35791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726303 0.0 7.0 0.0 470.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35791 1 Ile-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 470.363 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27+,29-,30-/m1/s1 1 Positive BILELIB19 470.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432687 CCMSLIB00011432687 35778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726303 0.0 7.0 0.0 470.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35778 1 Ile-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 470.363 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27+,29-,30-/m1/s1 1 Positive BILELIB19 470.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432687 CCMSLIB00006584631 9140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.726292 4.11614 11.0 0.0020141602 489.334 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9140 1 Asn-HDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 489.332 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-7-25(34)30-22(26(35)36)14-24(29)33)18-5-6-19-17-13-23(32)21-12-16(31)8-10-28(21,3)20(17)9-11-27(18,19)2/h15-23,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,27-,28-/m1/s1 2 Positive BILELIB19 489.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 XQJIILAERQSYBD-BPSWRIOVSA-N XQJIILAERQSYBD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584631 CCMSLIB00013015818 75149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.726226 0.0 8.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_75149 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00011429947 35987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726187 1.89888 16.0 0.0009765625 514.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35987 1 (((3a,7a)-3,7-dihydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+H 514.283 513.276 1 O=S(O)(CCNC(CC[C@@H](C)C([C@]12C)CC[C@@]1([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O)=O)=O InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18?,19+,20+,21-,24+,25+,26-/m1/s1 1 Positive BILELIB19 514.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO7S FFCCMCGVGUOGGP-APWUFQEESA-N FFCCMCGVGUOGGP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429947 CCMSLIB00006582141 9139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.726159 3.80515 6.0 0.0020141602 529.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9139 1 Asn-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 529.325 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-7-25(34)30-22(26(35)36)14-24(29)33)18-5-6-19-17-13-23(32)21-12-16(31)8-10-28(21,3)20(17)9-11-27(18,19)2/h15-23,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,27-,28-/m1/s1 2 Positive BILELIB19 529.325 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 XQJIILAERQSYBD-BPSWRIOVSA-N XQJIILAERQSYBD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582141 CCMSLIB00013641459 2840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726147 4.32758 7.0 0.0019836426 458.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2840 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 458.372 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 458.372 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641459 CCMSLIB00013641459 2767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726147 4.32758 7.0 0.0019836426 458.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2767 1 3-hydroxy-cis-13-octadecenoyl tryptamine [M+NH4]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+NH4]+ 458.372 440.34 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccccc12 """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5-""" """InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)22-28(32)29-21-20-24-23-30-27-19-16-15-18-26(24)27/h5-6,15-16,18-19,23,25,30-31H,2-4,7-14,17,20-22H2,1H3,(H,29,32)/b6-5- [M+NH4]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 458.372 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O2 PFEBYBMGQPLXBC-WAYWQWQTSA-N PFEBYBMGQPLXBC Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641459 CCMSLIB00016211594 82861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.726127 3.72374 6.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_82861 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341671 25890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.726112 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25890 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 25848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.726112 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25848 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 25878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.726112 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25878 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00011432562 25518 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.726053 0.0 12.0 0.0 612.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25518 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00011432562 25519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.726053 0.0 12.0 0.0 612.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25519 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00011432562 19470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.726053 0.0 12.0 0.0 612.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19470 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00011432562 19461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.726053 0.0 12.0 0.0 612.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19461 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00011432562 25297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.726053 0.0 12.0 0.0 612.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25297 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00011432562 19455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.726053 0.0 12.0 0.0 612.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19455 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00011432562 25505 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.726053 0.0 12.0 0.0 612.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_25505 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00011432562 19467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.726053 0.0 12.0 0.0 612.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19467 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00011432562 26102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.726053 0.0 12.0 0.0 612.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_26102 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00011432562 19458 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.726053 0.0 12.0 0.0 612.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19458 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00011432562 19464 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.726053 0.0 12.0 0.0 612.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19464 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00005464545 64071 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726026 2.32953 11.0 0.0010070801 432.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64071 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 432.31 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464545 CCMSLIB00003136619 5950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.726023 16.07788 8.0 0.005004883 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5950 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00003138017 31682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.726005 4.29066 7.0 0.0009918213 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31682 1 Spectral Match to Dodecanedioic acid from NIST14 ESI QQQ Isolated Data from Chris Turck Data deposited by fevargas M+H 231.158 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138017 CCMSLIB00013576346 65106 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.725919 3.22246 10.0 0.0009765625 303.05 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65106 1 Quercetin (known structural isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 303.049 302.043 1 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 303.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576346 CCMSLIB00013008803 63388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.725908 2.18382 11.0 0.0010070801 461.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63388 1 oxytetracycline ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 461.155 460.148 1 CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4O)[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 OWFJMIVZYSDULZ-PXOLEDIWSA-N 1 Positive MSNLIB-POSITIVE 461.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H24N2O9 OWFJMIVZYSDULZ-PXOLEDIWSA-N OWFJMIVZYSDULZ Polycyclic aromatic polyketides Tetracyclines Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013008803 CCMSLIB00016341888 78678 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.725896 1.88181 12.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78678 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00005464707 79326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.725833 0.0 12.0 0.0 343.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79326 1 """(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 343.263 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1""" 1 Positive BILELIB19 343.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 QYYDXDSPYPOWRO-AYTZMJRQSA-N QYYDXDSPYPOWRO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464707 CCMSLIB00013639802 32200 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.725791 0.0 6.0 0.0 611.197 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32200 1 Hesperidin_40EV ESI qTof Commercial Axel_Marchal TE_MLS M+H 611.197 610.56 1 520-26-3 O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O)=CC2O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 1 Positive WINE-DB-QTOF 611.197 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013639802 CCMSLIB00016341908 49415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72579 3.60716 7.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49415 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 49408 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72579 3.60716 7.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49408 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 49400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72579 3.60716 7.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49400 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00003137402 81135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.725776 0.0 7.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81135 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006582010 17385 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.725738 3.78371 6.0 0.0020141602 532.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17385 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 532.324 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 532.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582010 CCMSLIB00006679326 56625 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.725732 5.75159 6.0 0.0010070801 175.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56625 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00006582300 60708 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.725701 2.28 8.0 0.0009765625 428.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60708 1 Ala-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 428.316 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 428.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-ZNFFIOPCSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582300 CCMSLIB00016339090 48737 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.725697 10.09103 6.0 0.0019989014 198.085 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48737 1 Candidate Histidine-C2:0 (delta mass:42.0097) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 198.087 198.087 0 CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 198.087 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H11N3O3 KBOJOGQFRVVWBH-UHFFFAOYSA-N KBOJOGQFRVVWBH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339090 CCMSLIB00010011595 84039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.725695 2.64059 6.0 0.0010070801 381.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_84039 1 putrescine-C20:1 ESI qTof Crude Dorrestein Emily Gentry M+H 381.384 380.377 1 O=C(NCCCCN)CCCCCCCCCC=CCCCCCCCC InChI=1S/C24H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(27)26-23-20-19-22-25/h9-10H,2-8,11-23,25H2,1H3,(H,26,27) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 381.384 UPDATE-SINGLE-ANNOTATED-SILVER Silver C24H48N2O ULUHPFHHONAPIG-UHFFFAOYSA-N ULUHPFHHONAPIG Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011595 CCMSLIB00011432588 9099 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.725618 0.0 10.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9099 1 Leu-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432588 CCMSLIB00011432588 9088 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.725618 0.0 10.0 0.0 506.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9088 1 Leu-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 506.384 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 506.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 RSENRUOYAHKCHG-IQUWCKJFSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432588 CCMSLIB00006584703 77653 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.725583 2.1973 12.0 0.0010070801 458.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77653 1 Thr-HDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 458.326 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 458.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584703 CCMSLIB00005464860 60021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.725494 0.0 13.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60021 1 """(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-DNMBCGTGSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464860 CCMSLIB00005464860 60184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.725494 0.0 13.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60184 1 """(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-DNMBCGTGSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464860 CCMSLIB00006584873 35797 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.725492 3.96974 10.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35797 1 Ornithine-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-PVTYGFSNSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584873 CCMSLIB00006584873 35857 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.725492 3.96974 10.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35857 1 Ornithine-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-PVTYGFSNSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584873 CCMSLIB00011432456 67913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.72545 0.0 18.0 0.0 465.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67913 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00006679326 36290 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.725428 5.75159 6.0 0.0010070801 175.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36290 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00016212842 5376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.725388 3.71051 6.0 0.0009765625 263.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5376 1 4-Ethylbenzoic acid_agmatine [CCS=171.63157653808594] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.188 262.18 1 CCc1ccc(C(=O)NCCCCNC(=N)N)cc1 InChI=1S/C14H22N4O/c1-2-11-5-7-12(8-6-11)13(19)17-9-3-4-10-18-14(15)16/h5-8H,2-4,9-10H2,1H3,(H,17,19)(H4,15,16,18) 1 Positive GNPS-ION-MOBILITY-LIBRARY 263.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H22N4O IRYWVTYNOOORLZ-UHFFFAOYSA-N IRYWVTYNOOORLZ Ornithine alkaloids|Peptide alkaloids Polyamines|Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212842 CCMSLIB00016212842 5415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.725388 3.71051 6.0 0.0009765625 263.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5415 1 4-Ethylbenzoic acid_agmatine [CCS=171.63157653808594] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.188 262.18 1 CCc1ccc(C(=O)NCCCCNC(=N)N)cc1 InChI=1S/C14H22N4O/c1-2-11-5-7-12(8-6-11)13(19)17-9-3-4-10-18-14(15)16/h5-8H,2-4,9-10H2,1H3,(H,17,19)(H4,15,16,18) 1 Positive GNPS-ION-MOBILITY-LIBRARY 263.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H22N4O IRYWVTYNOOORLZ-UHFFFAOYSA-N IRYWVTYNOOORLZ Ornithine alkaloids|Peptide alkaloids Polyamines|Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212842 CCMSLIB00016212842 5420 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.725388 3.71051 6.0 0.0009765625 263.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5420 1 4-Ethylbenzoic acid_agmatine [CCS=171.63157653808594] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 263.188 262.18 1 CCc1ccc(C(=O)NCCCCNC(=N)N)cc1 InChI=1S/C14H22N4O/c1-2-11-5-7-12(8-6-11)13(19)17-9-3-4-10-18-14(15)16/h5-8H,2-4,9-10H2,1H3,(H,17,19)(H4,15,16,18) 1 Positive GNPS-ION-MOBILITY-LIBRARY 263.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H22N4O IRYWVTYNOOORLZ-UHFFFAOYSA-N IRYWVTYNOOORLZ Ornithine alkaloids|Peptide alkaloids Polyamines|Simple amide alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212842 CCMSLIB00003137867 297 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.725349 2.73334 8.0 0.0009765625 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_297 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137867 CCMSLIB00010113456 33324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.725341 0.0 7.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33324 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00016341908 13529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.72531 0.0 6.0 0.0 558.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13529 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 13513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.72531 0.0 6.0 0.0 558.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13513 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 13554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.72531 0.0 6.0 0.0 558.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13554 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016211594 37069 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.725233 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_37069 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464788 1112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.725221 2.71262 11.0 0.0010070801 371.257 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1112 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.258 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 371.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464788 CCMSLIB00016211594 67165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.72515 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67165 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006583614 19273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.725136 4.12454 11.0 0.0020141602 488.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19273 1 Pro-aMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-23(32)30-14-4-5-22(30)27(35)36)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,4-15H2,1-3H3,(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 TVPOLIFUNGGLJS-SDJDLAJGSA-N TVPOLIFUNGGLJS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583614 CCMSLIB00011432464 43453 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.725085 1.82044 12.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43453 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 44060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.725085 1.82044 12.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_44060 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 42615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.725085 1.82044 12.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42615 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00011432464 42909 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.725085 1.82044 12.0 0.0009765625 536.443 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42909 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00006582282 87626 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.725062 38.3063 14.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87626 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00003137402 38793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.725018 0.0 7.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38793 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00016341882 55143 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.72495 3.54994 8.0 0.0020141602 567.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55143 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00005435515 62666 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.724813 2.26952 16.0 0.0009765625 430.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62666 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435515 CCMSLIB00006583971 17323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.724741 2.02907 16.0 0.0010070801 496.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17323 1 Ser-CA ESI qToF Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583971 CCMSLIB00010113456 26777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.724716 0.0 7.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26777 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00011432770 83809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.724695 2.02486 19.0 0.0010070801 497.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83809 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 497.359 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 497.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432770 CCMSLIB00006584086 3318 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.724662 0.0 9.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_3318 1 Ser-CDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584086 CCMSLIB00006114412 55361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.724658 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_55361 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016341908 24096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.72464 3.60716 12.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24096 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 24166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.72464 3.60716 12.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24166 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 24157 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.72464 3.60716 12.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24157 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00006582015 79804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72464 1.98103 17.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79804 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582015 CCMSLIB00011432532 17399 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.724606 0.0 7.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17399 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 17349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.724606 0.0 7.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17349 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00011432532 17335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.724606 0.0 7.0 0.0 544.361 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17335 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 544.361 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 544.361 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432532 CCMSLIB00016341776 24197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.724551 1.96378 7.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24197 1 Dopamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.368 527.361 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1359 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 YONLLRSOPWDTIX-CCEQHBSDSA-N YONLLRSOPWDTIX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341776 CCMSLIB00016341776 24166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.724551 1.96378 7.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24166 1 Dopamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.368 527.361 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1359 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 YONLLRSOPWDTIX-CCEQHBSDSA-N YONLLRSOPWDTIX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341776 CCMSLIB00011432541 49232 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.724537 3.7605 8.0 0.001953125 519.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49232 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 519.379 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 519.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432541 CCMSLIB00003136426 40675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.724457 0.0 6.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40675 1 Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H-H2O 263.237 0.0 1 2420566 3 Positive GNPS-NIST14-MATCHES 263.237 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136426 CCMSLIB00006582725 31526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.724449 4.10758 10.0 0.0020141602 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31526 1 Val-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-BGEKDWHLSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582725 CCMSLIB00010123831 85193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.724448 0.0 6.0 0.0 171.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_85193 1 10-Hydroxydecanoic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.138 0.0 1 O=C(O)CCCCCCCCCO """InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)""" 3 Positive BERKELEY-LAB 171.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H20O3 YJCJVMMDTBEITC-UHFFFAOYSA-N YJCJVMMDTBEITC Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010123831 CCMSLIB00006584783 9109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.724443 2.06749 11.0 0.0009765625 472.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9109 1 Pro-HDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-26(33)30-14-4-5-24(30)27(34)35)20-7-8-21-19-16-25(32)23-15-18(31)10-12-29(23,3)22(19)11-13-28(20,21)2/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24?,25+,28-,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 CBUDWRGEUSIPLO-OPPBNAOESA-N CBUDWRGEUSIPLO Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584783 CCMSLIB00005465568 62162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.724439 0.0 7.0 0.0 550.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_62162 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 550.317 527.328 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCC(C)(C)S(=O)(O)=O)=O)C """InChI=1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 550.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H49NO6S UXAHTIGXQXJADE-VHDFTFQCSA-N UXAHTIGXQXJADE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465568 CCMSLIB00005465568 25487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.724439 0.0 7.0 0.0 550.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25487 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 550.317 527.328 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCC(C)(C)S(=O)(O)=O)=O)C """InChI=1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 550.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H49NO6S UXAHTIGXQXJADE-VHDFTFQCSA-N UXAHTIGXQXJADE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465568 CCMSLIB00011432705 19971 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.724313 0.0 10.0 0.0 557.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19971 1 Phe-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 557.395 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-23-19-29(36)27-18-22(35)13-15-33(27,3)26(23)14-16-32(24,25)2/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23+,24-,25+,26+,27+,28+,29+,32-,33-/m1/s1 1 Positive BILELIB19 557.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 QACHFJUEZNFUSH-WBSJDDGASA-N QACHFJUEZNFUSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432705 CCMSLIB00016211594 69156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.724306 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_69156 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016341890 62763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.724289 3.81205 9.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62763 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00003135413 28703 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.724276 3.23514 11.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28703 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00013576194 47053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.724216 0.0 6.0 0.0 198.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47053 1 fructose (known structural isomers: 6; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.097 180.063 1 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576194 CCMSLIB00013576194 47055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.724216 0.0 6.0 0.0 198.097 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47055 1 fructose (known structural isomers: 6; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 198.097 180.063 1 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 198.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576194 CCMSLIB00011432530 18031 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.7242 0.0 11.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18031 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432530 CCMSLIB00011432530 18015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.7242 0.0 11.0 0.0 522.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18015 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 522.379 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 522.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432530 CCMSLIB00005465139 85869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.724141 2.58711 13.0 0.0010070801 389.269 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85869 1 """(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.268 406.272 1 O[C@H]1CC[C@@]2(C)[C@H](C[C@H](O)[C@]([C@H]3[C@@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC3)([H])[C@@H]2CC4=O)C1 """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.268 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-BENKZWDNSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465139 CCMSLIB00012820395 52534 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.724082 3.46116 6.0 0.0009765625 282.148 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52534 1 Z1210015022 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 282.149 281.142 1 O=C(CC1OCCc2ccccc21)NCc1ccccc1 InChI=1S/C18H19NO2/c20-18(19-13-14-6-2-1-3-7-14)12-17-16-9-5-4-8-15(16)10-11-21-17/h1-9,17H,10-13H2,(H,19,20) WTCFFSWDXXXHBV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 282.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO2 WTCFFSWDXXXHBV-UHFFFAOYSA-N WTCFFSWDXXXHBV mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012820395 CCMSLIB00016341861 17400 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.724022 1.90608 9.0 0.0010375977 544.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17400 1 Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.363 543.356 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO6 DVLPJQOWUIXUGE-RHGDXWNWSA-N DVLPJQOWUIXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341861 CCMSLIB00016341890 77825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723953 3.81205 10.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77825 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00016341890 77842 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723953 3.81205 10.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77842 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00005465384 56416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723939 2.73333 11.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56416 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465384 CCMSLIB00005465384 56583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723939 2.73333 11.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56583 1 """(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 [H][C@@]1([C@@H](O)C[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465384 CCMSLIB00010111331 66396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.723765 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66396 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00011432562 23571 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723746 1.59465 10.0 0.0009765625 612.402 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23571 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00016341671 77694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723702 0.0 7.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77694 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 77731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723702 0.0 7.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77731 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 77710 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723702 0.0 7.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77710 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00013015818 71009 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.723697 0.0 7.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_71009 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00006583811 16374 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.723674 3.72505 14.0 0.001953125 524.324 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16374 1 Asp-CA ESI qToF Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583811 CCMSLIB00006582116 44163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.723627 39.5819 11.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44163 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582116 CCMSLIB00006582287 5427 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723599 32.48061 13.0 0.015991211 492.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5427 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00006582287 5367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723599 32.48061 13.0 0.015991211 492.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5367 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00016341890 22165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72353 3.81205 9.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22165 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00016341671 77469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723513 1.91303 8.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77469 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 77447 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723513 1.91303 8.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77447 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 77461 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723513 1.91303 8.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77461 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00005465568 21926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.723395 0.0 7.0 0.0 550.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21926 1 """2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 550.317 527.328 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCC(C)(C)S(=O)(O)=O)=O)C """InChI=1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 550.317 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H49NO6S UXAHTIGXQXJADE-VHDFTFQCSA-N UXAHTIGXQXJADE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465568 CCMSLIB00005464979 80535 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.72337 2.58687 16.0 0.0010070801 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80535 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00006582601 49222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72336 3.85615 11.0 0.0020141602 522.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49222 1 Met-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.324 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 522.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-QYMMXQMOSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582601 CCMSLIB00006582006 78413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723351 40.27388 15.0 0.019989014 496.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78413 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582006 CCMSLIB00016341671 82796 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723282 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82796 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 82685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723282 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82685 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 82762 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723282 1.91303 6.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_82762 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00013576350 1555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.723239 0.98701 9.0 0.0009765625 989.419 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_1555 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00010103055 84230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.723218 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84230 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00010011159 46342 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723158 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46342 1 spermidine-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011159 CCMSLIB00010011159 46572 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723158 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46572 1 spermidine-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011159 CCMSLIB00010011159 46765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.723158 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_46765 1 spermidine-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011159 CCMSLIB00010011159 38118 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.723158 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38118 1 spermidine-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011159 CCMSLIB00010011159 37982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.723158 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_37982 1 spermidine-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011159 CCMSLIB00010011159 38230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.723158 0.0 6.0 0.0 300.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_38230 1 spermidine-C10:0 ESI qTof Crude Dorrestein Emily Gentry M+H 300.301 299.294 1 CCCCCCCCCC(NCCCCNCCCN)=O InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 300.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C17H37N3O ZMXPEDAJFFJWQX-UHFFFAOYSA-N ZMXPEDAJFFJWQX Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011159 CCMSLIB00016211594 41391 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.72315 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41391 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005465139 48843 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.723108 2.58711 13.0 0.0010070801 389.269 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48843 1 """(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.268 406.272 1 O[C@H]1CC[C@@]2(C)[C@H](C[C@H](O)[C@]([C@H]3[C@@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC3)([H])[C@@H]2CC4=O)C1 """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.268 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-BENKZWDNSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465139 CCMSLIB00011432747 87376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.723104 3.72492 6.0 0.001953125 524.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87376 1 Met-UDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S CDNGTOVFEUSMMG-PVTYGFSNSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432747 CCMSLIB00005435537 80898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.722937 4.8616 9.0 0.0020141602 414.302 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80898 1 glycoursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 414.3 449.314 1 64480-66-6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435537 CCMSLIB00005435525 38184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.722915 2.26951 10.0 0.0009765625 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38184 1 glycohyocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 430.296 465.309 1 32747-08-03 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1 1 Positive BILELIB19 430.296 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435525 CCMSLIB00006582295 10944 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.722868 2.05379 16.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10944 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582295 CCMSLIB00006582282 78414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.722787 38.3063 14.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78414 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00005464804 24891 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.722732 2.58711 12.0 0.0010070801 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24891 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 389.269 388.261 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)/C=C/C(O)=O """InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O4 MEFHLJCGADQRRZ-NLMWUSBQSA-N MEFHLJCGADQRRZ Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464804 CCMSLIB00010111331 45358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.722503 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45358 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00005464840 65935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.722449 2.73333 11.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65935 1 """(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-UPSXFCICSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464840 CCMSLIB00006582226 24188 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.722423 39.5819 12.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24188 1 Ser-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582226 CCMSLIB00005465105 79487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.722405 0.0 11.0 0.0 389.269 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79487 1 """(4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 389.269 424.283 1 [H][C@@]12[C@@H](O)[C@@H](O)[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@H](C)CCC(O)=O """InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O6 COCMFMBNEAMQMA-KREOYVNCSA-N COCMFMBNEAMQMA Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465105 CCMSLIB00006584077 37073 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.722337 2.06749 10.0 0.0009765625 472.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37073 1 Pro-CDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 472.342 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584077 CCMSLIB00011432770 72798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.722333 2.02486 18.0 0.0010070801 497.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72798 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 497.359 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 497.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432770 CCMSLIB00011432618 6962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.722289 0.0 11.0 0.0 557.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6962 1 Phe-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 557.395 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 557.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432618 CCMSLIB00005884962 65108 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.722289 5.50058 6.0 0.0010070801 183.087 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_65108 1 D-SORBITOL - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1 50-70-4 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 1 Positive GNPS-LIBRARY 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884962 CCMSLIB00005435595 8283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.722173 2.1691 9.0 0.0010070801 464.283 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8283 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1 35807-85-3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BILELIB19 464.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO6S BHTRKEVKTKCXOH-LBSADWJPSA-N BHTRKEVKTKCXOH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435595 CCMSLIB00016211594 87586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.722081 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87586 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582429 13102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.722038 0.0 12.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13102 1 Glu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-25(33)30-23(27(36)37)7-9-26(34)35)19-5-6-20-18-15-24(32)22-14-17(31)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 XAOYWKYKYAAHMJ-HUXYLRTPSA-N XAOYWKYKYAAHMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582429 CCMSLIB00006582429 13094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.722038 0.0 12.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13094 1 Glu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-25(33)30-23(27(36)37)7-9-26(34)35)19-5-6-20-18-15-24(32)22-14-17(31)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 XAOYWKYKYAAHMJ-HUXYLRTPSA-N XAOYWKYKYAAHMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582429 CCMSLIB00011432512 433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.722035 2.05379 12.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_433 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 490.352 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432512 CCMSLIB00016340749 75810 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.72201 2.54052 7.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75810 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 32040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72201 2.54052 7.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32040 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 75885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.72201 2.54052 7.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75885 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 31922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72201 2.54052 7.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31922 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 32127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72201 2.54052 7.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_32127 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 31799 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72201 2.54052 7.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31799 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 75952 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.72201 2.54052 7.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_75952 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00016340749 31995 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72201 2.54052 7.0 0.0009765625 384.395 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_31995 1 Candidate Spermidine-C16:0 (delta mass:238.2292) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 384.394 384.394 0 CCCCCCCCCCCCCCCC(=O)NCCCNCCCCN InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-17-21-25-20-16-15-19-24/h25H,2-22,24H2,1H3,(H,26,27) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 384.394 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C23H49N3O XZMNGCMXOQKIKN-UHFFFAOYSA-N XZMNGCMXOQKIKN Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340749 CCMSLIB00006584197 9082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.721979 2.1123 11.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9082 1 Ser-CDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584197 CCMSLIB00011432464 32423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.721887 0.0 23.0 0.0 536.442 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32423 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00006114412 66033 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.721878 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66033 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016341888 67917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.721875 3.65292 12.0 0.0020141602 551.386 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67917 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00005435537 60700 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.721873 2.4308 8.0 0.0010070801 414.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60700 1 glycoursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 414.3 449.314 1 64480-66-6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435537 CCMSLIB00013939795 66477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.721807 50.70291 6.0 0.019989014 394.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66477 1 Etofenprox_CE15 ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+NH4 394.238 376.204 1 80844-07-1 CCOC1=CC=C(C=C1)C(C)(C)COCC1=CC(OC2=CC=CC=C2)=CC=C1 """InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3""" 1 Positive WFSR-LIBRARY 394.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H28O3 YREQHYQNNWYQCJ-UHFFFAOYSA-N YREQHYQNNWYQCJ mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013939795 CCMSLIB00013939795 66555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.721807 50.70291 6.0 0.019989014 394.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_66555 1 Etofenprox_CE15 ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+NH4 394.238 376.204 1 80844-07-1 CCOC1=CC=C(C=C1)C(C)(C)COCC1=CC(OC2=CC=CC=C2)=CC=C1 """InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3""" 1 Positive WFSR-LIBRARY 394.238 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H28O3 YREQHYQNNWYQCJ-UHFFFAOYSA-N YREQHYQNNWYQCJ Benzenoids Benzene and substituted derivatives Diphenylethers mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013939795 CCMSLIB00016341908 24156 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.721738 1.85824 6.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24156 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 24095 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.721738 1.85824 6.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24095 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 24165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.721738 1.85824 6.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24165 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00012079088 35284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.721737 1.96378 17.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35284 1 tyraminocholic acid (tyramine-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 528.368 527.361 1 3 Positive GNPS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079088 CCMSLIB00011432574 23544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.721683 0.0 12.0 0.0 589.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23544 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432574 CCMSLIB00011429989 1783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.721565 0.0 15.0 0.0 501.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_1783 1 (((3a)-3-hydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 501.336 483.302 1 O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O)=O InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18?,19-,20+,21-,22+,23+,25+,26-/m1/s1 1 Positive BILELIB19 501.336 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S QBYUNVOYXHFVKC-VUVRTVETSA-N QBYUNVOYXHFVKC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429989 CCMSLIB00016347745 82229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72152 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_82229 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00006431190 77680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.721487 18.6256 6.0 0.009002686 483.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77680 1 (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(pyridin-2-ylmethyl)pentanamide ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 483.35 482.351 1 O=C(NCC1=NC=CC=C1)CCC(C)C2CCC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C InChI=1S/C30H46N2O3/c1-19(7-12-28(35)32-18-21-6-4-5-15-31-21)24-10-11-25-23-9-8-20-16-22(33)13-14-29(20,2)26(23)17-27(34)30(24,25)3/h4-6,15,19-20,22-27,33-34H,7-14,16-18H2,1-3H3,(H,32,35) 1 Positive BMDMS-NP 483.35 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H46N2O3 MQDDJIPAADLFAB-UHFFFAOYSA-N MQDDJIPAADLFAB Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006431190 CCMSLIB00013641476 50896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.721439 3.524 6.0 0.0009765625 277.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_50896 1 3-hydroxypropionyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 277.118 276.111 1 O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1""" """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 277.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O4 JAEUFNQTYUYTDC-LBPRGKRZSA-N JAEUFNQTYUYTDC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641476 CCMSLIB00005464804 42556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.721391 2.58711 12.0 0.0010070801 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42556 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 389.269 388.261 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)/C=C/C(O)=O """InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O4 MEFHLJCGADQRRZ-NLMWUSBQSA-N MEFHLJCGADQRRZ Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464804 CCMSLIB00012438395 47121 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.721386 0.0 7.0 0.0 244.227 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_47121 1 N-(10-hydroxy-10-methylundecyl)acetamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 244.227 243.22 1 CC(=O)NCCCCCCCCCC(C)(C)O InChI=1S/C14H29NO2/c1-13(16)15-12-10-8-6-4-5-7-9-11-14(2,3)17/h17H,4-12H2,1-3H3,(H,15,16) YASDXQQLKVMDLE-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 244.227 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H29NO2 YASDXQQLKVMDLE-UHFFFAOYSA-N YASDXQQLKVMDLE Organic oxygen compounds Organooxygen compounds Alcohols and polyols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012438395 CCMSLIB00006582226 77298 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.721372 39.5819 13.0 0.019012451 480.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77298 1 Ser-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582226 CCMSLIB00010103055 55076 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.721366 3.44769 10.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55076 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00010103055 55100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.721366 3.44769 10.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55100 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00005435820 22898 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.721334 0.0 11.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22898 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 22900 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.721334 0.0 11.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22900 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 22897 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.721334 0.0 11.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22897 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 22901 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.721334 0.0 11.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22901 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 22896 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.721334 0.0 11.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22896 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 22899 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.721334 0.0 11.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22899 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 22934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.721334 0.0 11.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22934 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 22895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.721334 0.0 11.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22895 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 22935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.721334 0.0 11.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22935 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00005435820 22902 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.721334 0.0 11.0 0.0 700.236 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_22902 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 700.236 0.0 0 3 Positive GNPS-LIBRARY 700.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435820 CCMSLIB00016341890 1452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.72128 3.81205 12.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_1452 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00016211594 61123 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.721269 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61123 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005464804 5729 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.721254 2.58711 12.0 0.0010070801 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5729 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 389.269 388.261 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)/C=C/C(O)=O """InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O4 MEFHLJCGADQRRZ-NLMWUSBQSA-N MEFHLJCGADQRRZ Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464804 CCMSLIB00011432456 17415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72114 0.0 7.0 0.0 465.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17415 1 1,3-diaminopropane-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 465.369 464.361 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O4/c1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 1 Positive BILELIB19 465.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O4 VRBWTKOMEDBRIN-OCCHXLOTSA-N VRBWTKOMEDBRIN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432456 CCMSLIB00013576291 70974 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.721054 0.0 7.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_70974 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006584483 22093 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.721033 1.93621 10.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22093 1 Ile/Leu-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-WIGMELMQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584483 CCMSLIB00006584483 22079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.721033 1.93621 10.0 0.0009765625 504.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22079 1 Ile/Leu-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-WIGMELMQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584483 CCMSLIB00016341804 27477 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.720991 2.02886 14.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27477 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 27486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.720991 2.02886 14.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27486 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 27492 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.720991 2.02886 14.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27492 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00005738577 26943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.72092 0.0 14.0 0.0 405.264 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26943 1 Massbank:RP026603 5?-CHOLANIC ACID-3?-OL-7_12-DIONE|3-Hydroxy-7,12-diketocholanoic acid|(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a ESI qTof Isolated Massbank Massbank M+H 405.264 0.0 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1 3 Positive MASSBANK 405.264 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N MAFJMPFLJJCSTB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738577 CCMSLIB00011432462 66 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.72091 2.0411 14.0 0.0010070801 493.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_66 1 Cadaverine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 493.4 492.393 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N2O4/c1-18(7-10-26(35)31-14-6-4-5-13-30)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,4-17,30H2,1-3H3,(H,31,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 1 Positive BILELIB19 493.4 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N2O4 QMWWVWNGLRKGLD-JSAKOLFCSA-N QMWWVWNGLRKGLD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432462 CCMSLIB00006584090 85389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.720661 6.2786 9.0 0.0029907227 476.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85389 1 Thr-CDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-OXCRPOOFSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584090 CCMSLIB00006582782 22098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.720604 4.07856 10.0 0.0019836426 486.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22098 1 Ile/Leu-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-WIGMELMQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582782 CCMSLIB00006582782 22084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.720604 4.07856 10.0 0.0019836426 486.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22084 1 Ile/Leu-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26-,27+,29-,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-WIGMELMQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582782 CCMSLIB00005464804 41151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.720571 0.0 12.0 0.0 389.269 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41151 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 389.269 388.261 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)/C=C/C(O)=O """InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O4 MEFHLJCGADQRRZ-NLMWUSBQSA-N MEFHLJCGADQRRZ Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464804 CCMSLIB00003138017 4163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.720566 4.29066 7.0 0.0009918213 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4163 1 Spectral Match to Dodecanedioic acid from NIST14 ESI QQQ Isolated Data from Chris Turck Data deposited by fevargas M+H 231.158 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138017 CCMSLIB00005465339 40343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.720513 2.60033 13.0 0.0010070801 387.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40343 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00016341861 31541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.7205 3.70003 11.0 0.0020141602 544.365 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31541 1 Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.363 543.356 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO6 DVLPJQOWUIXUGE-RHGDXWNWSA-N DVLPJQOWUIXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341861 CCMSLIB00005464688 4312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.720487 0.0 12.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4312 1 """(4R)-4-((3R,5R,6S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 [H][C@]12[C@@H](O)C[C@]3([C@@H]([C@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](O)C2)CC[C@@H]4[C@@H](CCC(O)=O)C)[H] """InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464688 CCMSLIB00006582007 78417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.720459 41.7904 13.0 0.019989014 478.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78417 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582007 CCMSLIB00016211594 62705 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.720446 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_62705 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00004722201 32349 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.720443 2.18785 11.0 0.0010070801 460.307 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32349 1 Serine-Cholic Acid LC-ESI Orbitrap Other Pieter Dorrestein Fevargas M+H-2H2O 460.306 495.32 0 CC(C1CCC2C1(C)C(O)CC3C2C(O)CC4C3(C)CCC(O)C4)CCC(NC(CO)C(O)=O)=O InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35) 3 Positive GNPS-LIBRARY 460.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO7 LLEBFOGPKXFKIL-UHFFFAOYSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004722201 CCMSLIB00011432467 54178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.720426 0.0 13.0 0.0 449.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54178 1 1,3-diaminopropane-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 449.374 448.366 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H48N2O3/c1-17(5-8-24(32)29-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,30-31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1 1 Positive BILELIB19 449.374 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H48N2O3 CKINLYUESGTGNK-KYNCMJSCSA-N CKINLYUESGTGNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432467 CCMSLIB00005464860 19948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.720393 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19948 1 """(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-DNMBCGTGSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464860 CCMSLIB00005464860 19782 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.720393 2.73333 13.0 0.0009765625 357.278 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19782 1 """(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-DNMBCGTGSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464860 CCMSLIB00011432649 30998 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.720377 0.0 6.0 0.0 546.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30998 1 Met-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 546.322 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-10-26(33)30-24(27(34)35)12-14-36-4)21-8-9-22-20-7-6-18-15-19(31)11-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,25+,28+,29-/m1/s1 1 Positive BILELIB19 546.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S LKUHGQIXJRDHNR-LSFYHZGBSA-N LKUHGQIXJRDHNR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432649 CCMSLIB00006582282 24538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.720204 38.3063 13.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24538 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00011432509 76 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.720201 1.64543 13.0 0.0009765625 593.501 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_76 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00013641476 36361 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.720086 0.0 6.0 0.0 277.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36361 1 3-hydroxypropionyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 277.118 276.111 1 O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1""" """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 277.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O4 JAEUFNQTYUYTDC-LBPRGKRZSA-N JAEUFNQTYUYTDC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641476 CCMSLIB00013641476 36346 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.720086 0.0 6.0 0.0 277.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36346 1 3-hydroxypropionyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 277.118 276.111 1 O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1""" """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 277.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O4 JAEUFNQTYUYTDC-LBPRGKRZSA-N JAEUFNQTYUYTDC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641476 CCMSLIB00003138721 10225 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.720079 2.73334 12.0 0.0009765625 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10225 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-2H2O 357.278 0.0 1 474259 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138721 CCMSLIB00016341697 35940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.720075 1.85824 10.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35940 1 Epinephrine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1435 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C33H51NO6/c1-19(5-10-30(39)40)23-7-8-24-31-25(12-14-33(23,24)3)32(2)13-11-22(16-21(32)17-28(31)37)34(4)18-29(38)20-6-9-26(35)27(36)15-20/h6,9,15,19,21-25,28-29,31,35-38H,5,7-8,10-14,16-18H2,1-4H3,(H,39,40)/t19-,21+,22?,23-,24+,25+,28-,29?,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 OTKZDSKUMWNHSX-ZTBLCBFYSA-N OTKZDSKUMWNHSX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341697 CCMSLIB00016341697 35951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.720075 1.85824 10.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35951 1 Epinephrine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1435 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C33H51NO6/c1-19(5-10-30(39)40)23-7-8-24-31-25(12-14-33(23,24)3)32(2)13-11-22(16-21(32)17-28(31)37)34(4)18-29(38)20-6-9-26(35)27(36)15-20/h6,9,15,19,21-25,28-29,31,35-38H,5,7-8,10-14,16-18H2,1-4H3,(H,39,40)/t19-,21+,22?,23-,24+,25+,28-,29?,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 OTKZDSKUMWNHSX-ZTBLCBFYSA-N OTKZDSKUMWNHSX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341697 CCMSLIB00016341697 35888 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.720075 1.85824 10.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35888 1 Epinephrine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1435 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C33H51NO6/c1-19(5-10-30(39)40)23-7-8-24-31-25(12-14-33(23,24)3)32(2)13-11-22(16-21(32)17-28(31)37)34(4)18-29(38)20-6-9-26(35)27(36)15-20/h6,9,15,19,21-25,28-29,31,35-38H,5,7-8,10-14,16-18H2,1-4H3,(H,39,40)/t19-,21+,22?,23-,24+,25+,28-,29?,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 OTKZDSKUMWNHSX-ZTBLCBFYSA-N OTKZDSKUMWNHSX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341697 CCMSLIB00006377676 39192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.720047 3.22245 9.0 0.0009765625 303.049 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39192 1 Quercetin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.05 302.043 1 O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 1 Positive BMDMS-NP 303.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006377676 CCMSLIB00016341670 60175 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.720043 1.91303 7.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60175 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00016341670 60171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.720043 1.91303 7.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60171 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00016341670 60149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.720043 1.91303 7.0 0.0010375977 542.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_60149 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00006582282 4977 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.720032 38.3063 15.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4977 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582282 CCMSLIB00006582340 25833 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.719988 41.05791 12.0 0.018981934 462.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_25833 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582340 CCMSLIB00016341908 33120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.719961 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33120 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 33169 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.719961 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33169 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 33182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.719961 3.60716 13.0 0.0020141602 558.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_33182 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00006582287 4599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.719958 32.48061 13.0 0.015991211 492.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4599 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00006582287 4566 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.719958 32.48061 13.0 0.015991211 492.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4566 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582287 CCMSLIB00011432700 26631 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.719897 0.0 13.0 0.0 541.367 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26631 1 Met-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 541.367 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,25+,28-,29-/m1/s1 1 Positive BILELIB19 541.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432700 CCMSLIB00006584555 29357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.719865 3.5617 9.0 0.001953125 548.371 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29357 1 Citrulline-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 548.369 565.373 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-23(35)33-22(27(38)39)5-4-14-32-28(31)40)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(34)15-21(30)25(36)26(24)37/h16-22,24-26,34,36-37H,4-15H2,1-3H3,(H,33,35)(H,38,39)(H3,31,32,40)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 548.369 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-UPLFVSOVSA-N DEGZERHELDWHIJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584555 CCMSLIB00006584555 29214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.719865 3.5617 9.0 0.001953125 548.371 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29214 1 Citrulline-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 548.369 565.373 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-23(35)33-22(27(38)39)5-4-14-32-28(31)40)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(34)15-21(30)25(36)26(24)37/h16-22,24-26,34,36-37H,4-15H2,1-3H3,(H,33,35)(H,38,39)(H3,31,32,40)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 548.369 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-UPLFVSOVSA-N DEGZERHELDWHIJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584555 CCMSLIB00006584555 29159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.719865 3.5617 9.0 0.001953125 548.371 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29159 1 Citrulline-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 548.369 565.373 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-23(35)33-22(27(38)39)5-4-14-32-28(31)40)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(34)15-21(30)25(36)26(24)37/h16-22,24-26,34,36-37H,4-15H2,1-3H3,(H,33,35)(H,38,39)(H3,31,32,40)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 548.369 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-UPLFVSOVSA-N DEGZERHELDWHIJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584555 CCMSLIB00006584555 29440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.719865 3.5617 9.0 0.001953125 548.371 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_29440 1 Citrulline-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 548.369 565.373 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-23(35)33-22(27(38)39)5-4-14-32-28(31)40)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(34)15-21(30)25(36)26(24)37/h16-22,24-26,34,36-37H,4-15H2,1-3H3,(H,33,35)(H,38,39)(H3,31,32,40)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 548.369 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-UPLFVSOVSA-N DEGZERHELDWHIJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584555 CCMSLIB00016341908 16517 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.719809 1.85824 13.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16517 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 16531 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.719809 1.85824 13.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16531 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 16468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.719809 1.85824 13.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16468 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00005465339 20055 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.719761 2.60033 12.0 0.0010070801 387.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20055 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00016341881 11669 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.71974 2.02508 13.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11669 1 Phenethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1473 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(19-28(35)32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-16-14-21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 KEUDBEDNZCQAES-KBLMIZPOSA-N KEUDBEDNZCQAES Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341881 CCMSLIB00016341881 11778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.71974 2.02508 13.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11778 1 Phenethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1473 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(19-28(35)32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-16-14-21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 KEUDBEDNZCQAES-KBLMIZPOSA-N KEUDBEDNZCQAES Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341881 CCMSLIB00016341881 11715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.71974 2.02508 13.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11715 1 Phenethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1473 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(19-28(35)32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-16-14-21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 KEUDBEDNZCQAES-KBLMIZPOSA-N KEUDBEDNZCQAES Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341881 CCMSLIB00010113456 64608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.71973 3.71334 7.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64608 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00003139395 39424 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.719645 0.0 7.0 0.0 219.174 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39424 1 Spectral Match to 2,6-Di-tert-butyl-4-hydroxymethylphenol from NIST14 ESI HCD Isolated Data from Lihini Aluwihare Data deposited by daniel M+H-H2O 219.174 0.0 1 88266 3 Positive GNPS-NIST14-MATCHES 219.174 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139395 CCMSLIB00010112819 69979 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.719526 2.58687 12.0 0.0010070801 389.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_69979 1 Deoxycholic acid methyl ester CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 389.305 0.0 1 COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1""" 3 Positive BERKELEY-LAB 389.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C25H42O4 ZHUOOEGSSFNTNP-UHFFFAOYSA-N ZHUOOEGSSFNTNP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112819 CCMSLIB00012349954 41283 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.719508 0.0 6.0 0.0 282.085 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_41283 1 TFAP ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 282.085 281.078 1 Nc1cnc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1 InChI=1S/C13H10F3N3O/c14-13(15,16)9-3-1-8(2-4-9)12(20)19-11-6-5-10(17)7-18-11/h1-7H,17H2,(H,18,19,20) BTCFFMPDIBWZLF-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 282.085 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10F3N3O BTCFFMPDIBWZLF-UHFFFAOYSA-N BTCFFMPDIBWZLF Benzenoids Benzene and substituted derivatives Trifluoromethylbenzenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012349954 CCMSLIB00005464728 62315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.719488 0.0 11.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62315 1 """methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 C[C@@H]([C@H]1CC[C@]2(O)[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-15(5-6-21(28)30-4)18-9-12-25(29)22-19(8-11-24(18,25)3)23(2)10-7-17(26)13-16(23)14-20(22)27/h15-20,22,26-27,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,22+,23+,24-,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 BBQNKFCDPDYHLC-SEYSDJQSSA-N BBQNKFCDPDYHLC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464728 CCMSLIB00016341804 21542 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.719452 2.02886 12.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21542 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 21516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.719452 2.02886 12.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21516 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 21478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.719452 2.02886 12.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21478 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00006583897 10948 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.719411 2.06749 17.0 0.0009765625 472.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10948 1 Val-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 472.342 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583897 CCMSLIB00016341908 62949 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.719332 1.85824 6.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62949 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 63008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.719332 1.85824 6.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63008 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 62980 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.719332 1.85824 6.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62980 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341888 41895 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.719318 0.0 13.0 0.0 551.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_41895 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00005465336 44718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.719204 0.0 13.0 0.0 405.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44718 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00016211594 74915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.7192 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74915 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582667 84315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.719153 2.1123 8.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84315 1 Ala-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@@H](C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-GQLADQBGSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582667 CCMSLIB00010113456 32924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.71912 3.71334 7.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32924 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00016341908 87754 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.719075 1.74893 6.0 0.0009765625 558.377 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87754 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 87763 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.719075 1.74893 6.0 0.0009765625 558.377 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87763 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 87694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.719075 1.74893 6.0 0.0009765625 558.377 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87694 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00012373452 44526 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.719061 45.28403 9.0 0.018981934 419.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44526 1 SCHEMBL21560187 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 419.175 418.167 1 CC(C)c1ccc(-c2nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs2)cc1 InChI=1S/C20H26N4O4S/c1-12(2)13-5-7-14(8-6-13)18-23-15(11-29-18)10-17(25)24-16(19(26)27)4-3-9-22-20(21)28/h5-8,11-12,16H,3-4,9-10H2,1-2H3,(H,24,25)(H,26,27)(H3,21,22,28)/t16-/m1/s1 SISZTTCTWSIEMI-MRXNPFEDSA-N 1 Positive MSNLIB-POSITIVE 419.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H26N4O4S SISZTTCTWSIEMI-MRXNPFEDSA-N SISZTTCTWSIEMI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012373452 CCMSLIB00012373452 44551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.719061 45.28403 9.0 0.018981934 419.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44551 1 SCHEMBL21560187 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 419.175 418.167 1 CC(C)c1ccc(-c2nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs2)cc1 InChI=1S/C20H26N4O4S/c1-12(2)13-5-7-14(8-6-13)18-23-15(11-29-18)10-17(25)24-16(19(26)27)4-3-9-22-20(21)28/h5-8,11-12,16H,3-4,9-10H2,1-2H3,(H,24,25)(H,26,27)(H3,21,22,28)/t16-/m1/s1 SISZTTCTWSIEMI-MRXNPFEDSA-N 1 Positive MSNLIB-POSITIVE 419.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H26N4O4S SISZTTCTWSIEMI-MRXNPFEDSA-N SISZTTCTWSIEMI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012373452 CCMSLIB00012373452 44502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.719061 45.28403 9.0 0.018981934 419.156 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44502 1 SCHEMBL21560187 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 419.175 418.167 1 CC(C)c1ccc(-c2nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs2)cc1 InChI=1S/C20H26N4O4S/c1-12(2)13-5-7-14(8-6-13)18-23-15(11-29-18)10-17(25)24-16(19(26)27)4-3-9-22-20(21)28/h5-8,11-12,16H,3-4,9-10H2,1-2H3,(H,24,25)(H,26,27)(H3,21,22,28)/t16-/m1/s1 SISZTTCTWSIEMI-MRXNPFEDSA-N 1 Positive MSNLIB-POSITIVE 419.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H26N4O4S SISZTTCTWSIEMI-MRXNPFEDSA-N SISZTTCTWSIEMI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012373452 CCMSLIB00006582512 77663 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.719045 40.52426 12.0 0.018005371 444.329 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77663 1 Ser-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582512 CCMSLIB00016341908 16515 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.718967 1.85824 7.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16515 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 16466 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.718967 1.85824 7.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16466 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 16529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.718967 1.85824 7.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16529 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341888 50430 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718889 1.88181 11.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50430 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00006583917 79813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.718879 2.06242 12.0 0.0010070801 488.302 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79813 1 Asp-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 488.301 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 488.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583917 CCMSLIB00010103055 23880 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.718825 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23880 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00010103055 23914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.718825 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23914 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00006582059 85096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.718808 41.05791 10.0 0.018981934 462.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85096 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582059 CCMSLIB00016341804 6813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.718806 2.02886 13.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6813 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 6766 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.718806 2.02886 13.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6766 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 6755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.718806 2.02886 13.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6755 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341670 27483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.718796 0.0 6.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27483 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00016341670 27494 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.718796 0.0 6.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27494 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00016341670 27469 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.718796 0.0 6.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_27469 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00006582512 24308 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.718792 42.72218 14.0 0.018981934 444.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_24308 1 Ser-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582512 CCMSLIB00010122199 37235 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.718766 5.32976 7.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_37235 1 Indole-3-butyric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122199 CCMSLIB00011432539 44192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_44192 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 42800 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42800 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 43367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43367 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 42546 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42546 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 42389 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42389 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 42115 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42115 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 42086 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42086 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 42313 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42313 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 43183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43183 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 43682 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43682 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 43608 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43608 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 43065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43065 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 43573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43573 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 44160 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_44160 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 43500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43500 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 43284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43284 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 44068 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_44068 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 42664 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42664 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 43032 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43032 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 43310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_43310 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 42884 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42884 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00011432539 42519 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718649 3.62089 18.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_42519 1 Leu-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432539 CCMSLIB00006582295 10943 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.718648 0.0 17.0 0.0 490.352 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_10943 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582295 CCMSLIB00013576518 4679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.718606 0.0 6.0 0.0 199.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4679 1 Delta-Dodecalactone (known structural isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 199.169 198.162 1 CCCCCCCC1CCCC(=O)O1 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 199.169 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O2 QRPLZGZHJABGRS-UHFFFAOYSA-N QRPLZGZHJABGRS Organoheterocyclic compounds Lactones Delta valerolactones Fatty esters Lactones Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576518 CCMSLIB00006582119 21912 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.718587 2.26661 8.0 0.0010070801 444.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21912 1 Ser-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582119 CCMSLIB00006582514 72414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.718517 35.6855 10.0 0.016998291 476.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72414 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582514 CCMSLIB00006582514 72499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.718517 35.6855 10.0 0.016998291 476.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72499 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582514 CCMSLIB00006584514 24205 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.718513 2.04553 14.0 0.0010070801 492.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24205 1 Thr-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584514 CCMSLIB00016341857 74 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.718458 1.87294 16.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_74 1 Agmatine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 521.406 520.399 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1197 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H52N4O4/c1-17(6-9-25(36)37)20-7-8-21-26-22(16-24(35)29(20,21)3)28(2)11-10-19(14-18(28)15-23(26)34)32-12-4-5-13-33-27(30)31/h17-24,26,32,34-35H,4-16H2,1-3H3,(H,36,37)(H4,30,31,33)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 InChI=1S/C29H52N4O4/c1-17(6-9-25(36)37)20-7-8-21-26-22(16-24(35)29(20,21)3)28(2)11-10-19(14-18(28)15-23(26)34)33-27(31)32-13-5-4-12-30/h17-24,26,34-35H,4-16,30H2,1-3H3,(H,36,37)(H3,31,32,33)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 WLZHOKVEPRRGMB-MWLGNEHFSA-N WLZHOKVEPRRGMB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341857 CCMSLIB00006582283 24539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.718365 39.68492 12.0 0.018981934 478.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24539 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582283 CCMSLIB00016339508 70904 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.718317 0.0 6.0 0.0 230.175 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70904 1 Candidate GABA-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 230.175 230.175 0 CCCCCCCC(=O)NCCC(=O)O InChI=1S/C11H21NO3/c1-2-3-4-5-6-7-10(13)12-9-8-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 230.175 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 RLSDVQWJHCQFFP-UHFFFAOYSA-N RLSDVQWJHCQFFP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339508 CCMSLIB00016339508 1744 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.718317 0.0 6.0 0.0 230.175 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_1744 1 Candidate GABA-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 230.175 230.175 0 CCCCCCCC(=O)NCCC(=O)O InChI=1S/C11H21NO3/c1-2-3-4-5-6-7-10(13)12-9-8-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 230.175 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H21NO3 RLSDVQWJHCQFFP-UHFFFAOYSA-N RLSDVQWJHCQFFP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339508 CCMSLIB00016341882 11719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.718229 3.54994 8.0 0.0020141602 567.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11719 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00016211594 56939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.718216 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_56939 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582007 32473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.718128 41.7904 11.0 0.019989014 478.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32473 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582007 CCMSLIB00000005526 25114 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.718109 0.0 9.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25114 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 25057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.718109 0.0 9.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25057 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 25013 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.718109 0.0 9.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25013 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00006583723 26024 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.718109 1.98103 13.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26024 1 Val-bMCA ESI qToF Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-YLSLFLMOSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583723 CCMSLIB00005435515 4418 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.718037 0.0 13.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4418 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435515 CCMSLIB00005465831 43926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.718027 0.0 11.0 0.0 423.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43926 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M+H 423.31 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 423.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465831 CCMSLIB00000579740 83622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.717758 3.54938 8.0 0.0009765625 275.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83622 1 N(2) Succinyl arginine LC-ESI qTof Commercial CASMI CASMI2016 M+H 275.136 0.0 1 439968 """InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1""" 1 Positive CASMI 275.136 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579740 CCMSLIB00000579740 83659 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.717758 3.54938 8.0 0.0009765625 275.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83659 1 N(2) Succinyl arginine LC-ESI qTof Commercial CASMI CASMI2016 M+H 275.136 0.0 1 439968 """InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1""" 1 Positive CASMI 275.136 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579740 CCMSLIB00000579740 83641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.717758 3.54938 8.0 0.0009765625 275.135 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_83641 1 N(2) Succinyl arginine LC-ESI qTof Commercial CASMI CASMI2016 M+H 275.136 0.0 1 439968 """InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1""" 1 Positive CASMI 275.136 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579740 CCMSLIB00006583601 65109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.717729 3.85615 13.0 0.0020141602 522.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_65109 1 Met-aMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 522.324 539.328 1 C[C@H](CCC(N[C@@H](CCSC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 522.324 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-ZAQPMLJDSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583601 CCMSLIB00010104815 21915 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.717645 0.0 6.0 0.0 286.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21915 1 """(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]carboxamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 286.144 0.0 1 COc1ccc(C(O)=NCc2ccc(C)cc2)cc1OC """InChI=1S/C17H19NO3/c1-12-4-6-13(7-5-12)11-18-17(19)14-8-9-15(20-2)16(10-14)21-3/h4-10H,11H2,1-3H3,(H,18,19)""" 3 Positive BERKELEY-LAB 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 QKZQZHGWWTWGSH-UHFFFAOYSA-N QKZQZHGWWTWGSH Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104815 CCMSLIB00010104815 21920 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.717645 0.0 6.0 0.0 286.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21920 1 """(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]carboxamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 286.144 0.0 1 COc1ccc(C(O)=NCc2ccc(C)cc2)cc1OC """InChI=1S/C17H19NO3/c1-12-4-6-13(7-5-12)11-18-17(19)14-8-9-15(20-2)16(10-14)21-3/h4-10H,11H2,1-3H3,(H,18,19)""" 3 Positive BERKELEY-LAB 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 QKZQZHGWWTWGSH-UHFFFAOYSA-N QKZQZHGWWTWGSH Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104815 CCMSLIB00010104815 21903 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.717645 0.0 6.0 0.0 286.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_21903 1 """(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]carboxamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 286.144 0.0 1 COc1ccc(C(O)=NCc2ccc(C)cc2)cc1OC """InChI=1S/C17H19NO3/c1-12-4-6-13(7-5-12)11-18-17(19)14-8-9-15(20-2)16(10-14)21-3/h4-10H,11H2,1-3H3,(H,18,19)""" 3 Positive BERKELEY-LAB 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 QKZQZHGWWTWGSH-UHFFFAOYSA-N QKZQZHGWWTWGSH Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104815 CCMSLIB00006582285 32474 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.717558 41.30394 11.0 0.019012451 460.325 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32474 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 460.306 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 460.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582285 CCMSLIB00006581996 35231 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717554 3.61466 10.0 0.001953125 540.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35231 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00006582514 78120 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717471 35.6855 10.0 0.016998291 476.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78120 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582514 CCMSLIB00006582514 78247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717471 35.6855 10.0 0.016998291 476.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78247 1 Thr-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 FDLBWFQZCBIUPV-HNPURGDHSA-N FDLBWFQZCBIUPV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582514 CCMSLIB00005464788 48847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.717456 0.0 9.0 0.0 371.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48847 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.258 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 371.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464788 CCMSLIB00005464804 5221 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.717409 2.58711 12.0 0.0010070801 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_5221 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 389.269 388.261 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)/C=C/C(O)=O """InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O4 MEFHLJCGADQRRZ-NLMWUSBQSA-N MEFHLJCGADQRRZ Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464804 CCMSLIB00016212554 51863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.717256 2.56193 7.0 0.0010070801 393.094 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51863 1 6,6'-dithiodinicatinic-acid_2-methyl-3-pentanol [CCS=199.4113006591797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 393.095 392.087 1 CCC(OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1)C(C)C InChI=1S/C18H20N2O4S2/c1-4-14(11(2)3)24-18(23)13-6-8-16(20-10-13)26-25-15-7-5-12(9-19-15)17(21)22/h5-11,14H,4H2,1-3H3,(H,21,22) 1 Positive GNPS-ION-MOBILITY-LIBRARY 393.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H20N2O4S2 OCVDELITVVDTID-UHFFFAOYSA-N OCVDELITVVDTID Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212554 CCMSLIB00016212554 15549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717256 2.56193 7.0 0.0010070801 393.094 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15549 1 6,6'-dithiodinicatinic-acid_2-methyl-3-pentanol [CCS=199.4113006591797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 393.095 392.087 1 CCC(OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1)C(C)C InChI=1S/C18H20N2O4S2/c1-4-14(11(2)3)24-18(23)13-6-8-16(20-10-13)26-25-15-7-5-12(9-19-15)17(21)22/h5-11,14H,4H2,1-3H3,(H,21,22) 1 Positive GNPS-ION-MOBILITY-LIBRARY 393.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H20N2O4S2 OCVDELITVVDTID-UHFFFAOYSA-N OCVDELITVVDTID Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212554 CCMSLIB00016212554 15541 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717256 2.56193 7.0 0.0010070801 393.094 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_15541 1 6,6'-dithiodinicatinic-acid_2-methyl-3-pentanol [CCS=199.4113006591797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 393.095 392.087 1 CCC(OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1)C(C)C InChI=1S/C18H20N2O4S2/c1-4-14(11(2)3)24-18(23)13-6-8-16(20-10-13)26-25-15-7-5-12(9-19-15)17(21)22/h5-11,14H,4H2,1-3H3,(H,21,22) 1 Positive GNPS-ION-MOBILITY-LIBRARY 393.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H20N2O4S2 OCVDELITVVDTID-UHFFFAOYSA-N OCVDELITVVDTID Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212554 CCMSLIB00016212554 51856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.717256 2.56193 7.0 0.0010070801 393.094 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51856 1 6,6'-dithiodinicatinic-acid_2-methyl-3-pentanol [CCS=199.4113006591797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 393.095 392.087 1 CCC(OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1)C(C)C InChI=1S/C18H20N2O4S2/c1-4-14(11(2)3)24-18(23)13-6-8-16(20-10-13)26-25-15-7-5-12(9-19-15)17(21)22/h5-11,14H,4H2,1-3H3,(H,21,22) 1 Positive GNPS-ION-MOBILITY-LIBRARY 393.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H20N2O4S2 OCVDELITVVDTID-UHFFFAOYSA-N OCVDELITVVDTID Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212554 CCMSLIB00016341671 67707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.71724 0.0 7.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67707 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 67691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.71724 0.0 7.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67691 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00016341671 67770 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.71724 0.0 7.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67770 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341671 CCMSLIB00010103055 4350 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717164 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4350 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00010103055 4357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717164 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4357 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00006114412 78285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.717142 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_78285 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005435515 18014 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717128 0.0 16.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18014 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435515 CCMSLIB00011432766 17676 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717112 2.09663 10.0 0.0010070801 480.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17676 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 480.332 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 480.332 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432766 CCMSLIB00006582404 60748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717103 2.1973 8.0 0.0010070801 458.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60748 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 458.326 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 458.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582404 CCMSLIB00006120037 20596 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717046 6.00904 6.0 0.0009918213 165.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20596 1 Homovanillic acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 165.055 0.0 1 COc1cc(ccc1O)CC(=O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) 1 Positive BIRMINGHAM-UHPLC-MS-POS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 QRMZSPFSDQBLIX-UHFFFAOYSA-N QRMZSPFSDQBLIX Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006120037 CCMSLIB00006120037 20473 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717046 6.00904 6.0 0.0009918213 165.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_20473 1 Homovanillic acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 165.055 0.0 1 COc1cc(ccc1O)CC(=O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) 1 Positive BIRMINGHAM-UHPLC-MS-POS 165.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10O4 QRMZSPFSDQBLIX-UHFFFAOYSA-N QRMZSPFSDQBLIX Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006120037 CCMSLIB00006584829 61823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717018 1.98117 11.0 0.0010070801 508.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61823 1 Asp-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584829 CCMSLIB00016341908 35939 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717015 1.85824 13.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35939 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 35950 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717015 1.85824 13.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35950 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 35887 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.717015 1.85824 13.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35887 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00003137402 32289 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.716994 0.0 7.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32289 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006581996 781 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.716981 5.53494 15.0 0.0029907227 540.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_781 1 Met-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 540.335 539.328 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15-24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 540.335 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S VNBNDOGLQFEJKP-KHUVAGFZSA-N VNBNDOGLQFEJKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581996 CCMSLIB00005464733 20983 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20983 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21376 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21357 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 20982 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20982 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21280 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21280 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 20984 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20984 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21171 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21171 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21265 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21265 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21194 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21194 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 20981 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20981 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21138 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21302 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21302 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21367 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21367 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 20985 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20985 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 20986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20986 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21446 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21206 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21140 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21335 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21378 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21378 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21437 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21317 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21317 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21223 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21223 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00005464733 21242 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716831 1.3276 10.0 0.0010375977 781.562 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21242 1 """(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+H 781.561 390.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1""" 1 Positive BILELIB19 781.561 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 JWZBXKZZDYMDCJ-IJPFKRJSSA-N JWZBXKZZDYMDCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464733 CCMSLIB00011432562 56187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.716804 1.59465 13.0 0.0009765625 612.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56187 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00011432562 56854 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.716804 1.59465 13.0 0.0009765625 612.4 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56854 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00006583617 18045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.71678 2.14124 9.0 0.0010070801 470.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18045 1 Pro-aMCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 470.326 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-23(32)30-14-4-5-22(30)27(35)36)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,4-15H2,1-3H3,(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 470.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 TVPOLIFUNGGLJS-SDJDLAJGSA-N TVPOLIFUNGGLJS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583617 CCMSLIB00006114412 55057 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716706 0.0 7.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55057 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005464728 2282 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716669 0.0 11.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_2282 1 """methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 C[C@@H]([C@H]1CC[C@]2(O)[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-15(5-6-21(28)30-4)18-9-12-25(29)22-19(8-11-24(18,25)3)23(2)10-7-17(26)13-16(23)14-20(22)27/h15-20,22,26-27,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,22+,23+,24-,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 BBQNKFCDPDYHLC-SEYSDJQSSA-N BBQNKFCDPDYHLC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464728 CCMSLIB00006584310 37050 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.716667 2.1123 11.0 0.0009765625 462.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37050 1 Ser-DCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-15(4-9-24(32)28-22(14-29)25(33)34)19-7-8-20-18-6-5-16-12-17(30)10-11-26(16,2)21(18)13-23(31)27(19,20)3/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 QZPAFDYRAFLSMC-WFJNJMPCSA-N QZPAFDYRAFLSMC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584310 CCMSLIB00006583997 23554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.716667 2.06749 12.0 0.0009765625 472.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23554 1 Val-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 472.342 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583997 CCMSLIB00006582286 87622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.71666 31.39404 11.0 0.016021729 510.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87622 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00006582286 87734 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.71666 31.39404 11.0 0.016021729 510.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87734 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00005465336 54485 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.716653 2.40949 11.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54485 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00016339611 2524 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.716643 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2524 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 2574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.716643 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2574 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 2529 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.716643 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2529 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 2594 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.716643 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2594 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 2586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.716643 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2586 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00016339611 2516 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.716643 3.91616 8.0 0.0010070801 257.161 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_2516 1 Candidate Arginine-C5:1 (delta mass:82.0414) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 257.16 257.16 0 CCC=CC(=O)NC(CCCNC(=N)N)C(=O)O InChI=1S/C11H20N4O3/c1-2-3-6-9(16)15-8(10(17)18)5-4-7-14-11(12)13/h3,6,8H,2,4-5,7H2,1H3,(H,15,16)(H,17,18)(H4,12,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 257.16 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C11H20N4O3 RQJQFBHVDONZRB-UHFFFAOYSA-N RQJQFBHVDONZRB Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339611 CCMSLIB00011435163 53201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716581 0.0 6.0 0.0 316.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53201 1 Glu-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 316.212 315.205 1 CCCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 316.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H29NO5 ROSWHBDLUMOYGD-UHFFFAOYSA-N ROSWHBDLUMOYGD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435163 CCMSLIB00011435163 53216 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.716581 0.0 6.0 0.0 316.212 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53216 1 Glu-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 316.212 315.205 1 CCCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 316.212 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H29NO5 ROSWHBDLUMOYGD-UHFFFAOYSA-N ROSWHBDLUMOYGD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435163 CCMSLIB00013576291 22251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.716516 0.0 7.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22251 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00006582059 39015 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.716451 41.05791 10.0 0.018981934 462.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_39015 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582059 CCMSLIB00006582059 77416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.716419 41.05791 14.0 0.018981934 462.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77416 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582059 CCMSLIB00006584270 21917 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.716412 1.99962 13.0 0.0009765625 488.372 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21917 1 Ile/Leu-DCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584270 CCMSLIB00006584270 21923 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.716412 1.99962 13.0 0.0009765625 488.372 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21923 1 Ile/Leu-DCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584270 CCMSLIB00010110864 29586 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.716314 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_29586 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00016341882 63040 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.716258 3.54994 7.0 0.0020141602 567.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63040 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00006583879 17387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.716218 4.09107 12.0 0.0020141602 492.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17387 1 Thr-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583879 CCMSLIB00013576350 5371 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.716176 3.02271 10.0 0.0029907227 989.421 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5371 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00006582595 18021 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.716128 3.93293 10.0 0.0019836426 504.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18021 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582595 CCMSLIB00006582595 18037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.716128 3.93293 10.0 0.0019836426 504.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18037 1 Ile/Leu-bMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 504.368 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)25(28(36)37)31-23(33)10-7-17(3)19-8-9-20-24-21(12-14-29(19,20)4)30(5)13-11-18(32)15-22(30)26(34)27(24)35/h16-22,24-27,32,34-35H,6-15H2,1-5H3,(H,31,33)(H,36,37)/t16?,17-,18-,19-,20+,21+,22+,24+,25?,26+,27-,29-,30-/m1/s1 2 Positive BILELIB19 504.368 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 RREKOCLFUGDUCL-OKLJAIEQSA-N RREKOCLFUGDUCL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582595 CCMSLIB00003136615 10938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.71604 0.0 10.0 0.0 355.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_10938 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-3H2O 355.263 0.0 1 81254 3 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00013576177 4675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.715991 0.0 7.0 0.0 199.169 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4675 1 Delta-Dodecalactone (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 199.169 198.162 1 CCCCCCCC1CCCC(=O)O1 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 199.169 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O2 QRPLZGZHJABGRS-UHFFFAOYSA-N QRPLZGZHJABGRS Organoheterocyclic compounds Lactones Delta valerolactones Fatty esters Lactones Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576177 CCMSLIB00010113456 33240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.715961 3.71334 8.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33240 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00010113456 33228 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.715961 3.71334 8.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_33228 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00016341776 35366 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.715893 3.81204 9.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35366 1 Dopamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.368 527.361 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1359 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 YONLLRSOPWDTIX-CCEQHBSDSA-N YONLLRSOPWDTIX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341776 CCMSLIB00016341776 35331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.715893 3.81204 9.0 0.0020141602 528.37 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35331 1 Dopamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.368 527.361 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1359 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 YONLLRSOPWDTIX-CCEQHBSDSA-N YONLLRSOPWDTIX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341776 CCMSLIB00000005526 66472 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.715842 1.30283 8.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66472 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 66497 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.715842 1.30283 8.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66497 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 66407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.715842 1.30283 8.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66407 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00016211863 25392 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.715826 4.40473 8.0 0.0009918213 225.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_25392 1 1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_cadaverine [CCS=156.65380859375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 225.172 224.164 1 Cc1cc(C(=O)NCCCCCN)nn1C InChI=1S/C11H20N4O/c1-9-8-10(14-15(9)2)11(16)13-7-5-3-4-6-12/h8H,3-7,12H2,1-2H3,(H,13,16) 1 Positive GNPS-ION-MOBILITY-LIBRARY 225.172 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H20N4O NPUMGTIGEWXXBK-UHFFFAOYSA-N NPUMGTIGEWXXBK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211863 CCMSLIB00005464804 24892 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.715799 2.58711 12.0 0.0010070801 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24892 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 389.269 388.261 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)/C=C/C(O)=O """InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O4 MEFHLJCGADQRRZ-NLMWUSBQSA-N MEFHLJCGADQRRZ Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464804 CCMSLIB00011432465 67922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.715795 1.87294 17.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67922 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00005738734 47222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.71579 0.0 13.0 0.0 434.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47222 1 Massbank:RP007303 Glycolithocholic acid|AC1N3NBH|2-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid ESI qTof Isolated Massbank Massbank M+H 434.327 0.0 1 474-74-8 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31) 3 Positive MASSBANK 434.327 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO4 XBSQTYHEGZTYJE-UHFFFAOYSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738734 CCMSLIB00006581978 807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.715694 1.86603 14.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_807 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581978 CCMSLIB00010104815 26422 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.715628 0.0 6.0 0.0 286.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_26422 1 """(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]carboxamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 286.144 0.0 1 COc1ccc(C(O)=NCc2ccc(C)cc2)cc1OC """InChI=1S/C17H19NO3/c1-12-4-6-13(7-5-12)11-18-17(19)14-8-9-15(20-2)16(10-14)21-3/h4-10H,11H2,1-3H3,(H,18,19)""" 3 Positive BERKELEY-LAB 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 QKZQZHGWWTWGSH-UHFFFAOYSA-N QKZQZHGWWTWGSH Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104815 CCMSLIB00006583768 13230 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.715625 5.91797 8.0 0.0029907227 505.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13230 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006583768 13176 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.715625 5.91797 8.0 0.0029907227 505.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13176 1 Ornithine-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.363 522.367 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H50N2O6/c1-16(6-9-23(33)31-22(27(36)37)5-4-14-30)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(32)15-21(29)25(34)26(24)35/h16-22,24-26,32,34-35H,4-15,30H2,1-3H3,(H,31,33)(H,36,37)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26-,28-,29-/m1/s1 2 Positive BILELIB19 505.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O6 NFFKVKCIMGZRMP-QYMMXQMOSA-N NFFKVKCIMGZRMP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583768 CCMSLIB00006582029 60778 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.715575 3.519 9.0 0.0020141602 572.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_60778 1 Citrulline-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 572.367 549.378 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O6/c1-17(6-9-25(36)33-23(27(37)38)5-4-14-32-28(31)39)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-24(26)35/h17-24,26,34-35H,4-16H2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 2 Positive BILELIB19 572.367 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O6 HBYDOWCFSJCMMZ-DEGPTPIDSA-N HBYDOWCFSJCMMZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582029 CCMSLIB00012355496 673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.715563 0.0 7.0 0.0 492.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_673 1 alpha-2,3-sialyltransferase-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 492.332 491.325 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C28H45NO6/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(35-26(34)23(29)15-25(32)33)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23H,4-15,29H2,1-3H3,(H,30,31)(H,32,33)/t16-,17-,18-,19+,20-,21+,22+,23-,27+,28-/m1/s1 NUUCRVJEHQBAKP-GCHQISOYSA-N 1 Positive MSNLIB-POSITIVE 492.332 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H45NO6 NUUCRVJEHQBAKP-GCHQISOYSA-N NUUCRVJEHQBAKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012355496 CCMSLIB00003135413 56599 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.715486 3.23514 9.0 0.0010070801 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_56599 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 311.294 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135413 CCMSLIB00005464594 22075 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.715464 0.0 16.0 0.0 430.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22075 1 GLYCOCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 430.295 465.309 1 475-31-0 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C """InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1""" 1 Positive GNPS-MSMLS 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-MZMBZMQMSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464594 CCMSLIB00005464804 1109 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.715446 2.58711 12.0 0.0010070801 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_1109 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 389.269 388.261 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)/C=C/C(O)=O """InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O4 MEFHLJCGADQRRZ-NLMWUSBQSA-N MEFHLJCGADQRRZ Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464804 CCMSLIB00016211594 71501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.715418 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_71501 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006679887 4878 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.715378 3.55528 10.0 0.0010070801 283.262 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_4878 1 PETROSELINIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037330 M+H 283.263 0.0 1 CCCCCCCCCCC/C=C\CCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-""" 3 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 CNVZJPUDSLNTQU-SEYXRHQNSA-N CNVZJPUDSLNTQU Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679887 CCMSLIB00013641408 39059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.715369 6.53939 6.0 0.0029907227 457.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39059 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00013641408 27690 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.715369 6.53939 6.0 0.0029907227 457.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27690 1 3-hydroxy-cis-13-octadecenoyl serotonin [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 457.34 456.335 1 CCCC/C=C\CCCCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12 """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5-""" """InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31)21-28(33)29-19-18-23-22-30-27-17-16-25(32)20-26(23)27/h5-6,16-17,20,22,24,30-32H,2-4,7-15,18-19,21H2,1H3,(H,29,33)/b6-5- [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 457.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H44N2O3 YXCPQZMMVSLRPN-WAYWQWQTSA-N YXCPQZMMVSLRPN Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641408 CCMSLIB00003139108 20914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.715154 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20914 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20827 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.715154 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20827 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.715154 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20826 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20786 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.715154 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20786 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20691 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.715154 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20691 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20423 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.715154 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20423 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.715154 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20381 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20856 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.715154 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20856 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20343 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.715154 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20343 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20271 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.715154 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20271 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.715154 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20894 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20407 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.715154 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20407 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 20274 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.715154 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_20274 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00006582490 26972 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.715149 2.06211 8.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_26972 1 Ile/Leu-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19+,20-,21-,22+,23+,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 RSENRUOYAHKCHG-XLZSLSKVSA-N RSENRUOYAHKCHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582490 CCMSLIB00005464728 65514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.715141 0.0 10.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65514 1 """methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 C[C@@H]([C@H]1CC[C@]2(O)[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-15(5-6-21(28)30-4)18-9-12-25(29)22-19(8-11-24(18,25)3)23(2)10-7-17(26)13-16(23)14-20(22)27/h15-20,22,26-27,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,22+,23+,24-,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 BBQNKFCDPDYHLC-SEYSDJQSSA-N BBQNKFCDPDYHLC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464728 CCMSLIB00012728788 28702 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714967 0.0 7.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28702 1 """2,4,6-Tri-tert-butylphenol""" ESI Orbitrap Commercial Federico Padilla """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O PFEFOYRSMXVNEL-UHFFFAOYSA-N 1 Positive ECRFS_DB 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728788 CCMSLIB00011434806 74890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714949 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74890 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 51870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.714949 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51870 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 74894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714949 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74894 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 51611 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.714949 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51611 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 51552 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.714949 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51552 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 74746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714949 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74746 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 51527 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.714949 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51527 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 74650 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714949 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74650 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 51695 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.714949 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51695 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 74602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714949 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74602 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 75207 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714949 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_75207 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00011434806 51694 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.714949 0.0 6.0 0.0 245.186 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51694 1 Lys-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 245.186 244.179 1 CCCCCC(NC(CCCCN)C(O)=O)=O InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 245.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O3 DEAFEFSHUVGNFC-UHFFFAOYSA-N DEAFEFSHUVGNFC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides|Small peptides Dipeptides|N-acyl amines Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434806 CCMSLIB00006584794 35818 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.714917 2.03719 10.0 0.0010070801 494.349 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35818 1 Thr-HDCA ESI qToF Crude Dorrestein Emily Gentry M+H 494.348 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 494.348 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584794 CCMSLIB00006584560 13186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714887 5.75868 10.0 0.0029907227 519.345 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13186 1 Gln-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 519.342 536.346 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H48N2O7/c1-15(4-9-23(34)31-21(27(37)38)7-8-22(30)33)17-5-6-18-24-19(11-13-28(17,18)2)29(3)12-10-16(32)14-20(29)25(35)26(24)36/h15-21,24-26,32,35-36H,4-14H2,1-3H3,(H2,30,33)(H,31,34)(H,37,38)/t15-,16-,17-,18+,19+,20+,21?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 519.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H48N2O7 UQBFAGRGANNQHG-IHBHWSSVSA-N UQBFAGRGANNQHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584560 CCMSLIB00006582560 55140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.714834 38.3063 15.0 0.019012451 496.346 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55140 1 Ser-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-ZMEXJDIVSA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582560 CCMSLIB00010120209 18252 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.714817 2.29067 12.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18252 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+NH4 426.321 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120209 CCMSLIB00010120209 79951 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.714817 2.29067 12.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79951 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+NH4 426.321 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120209 CCMSLIB00010120209 80478 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.714817 2.29067 12.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80478 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+NH4 426.321 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120209 CCMSLIB00010120209 19202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.714817 2.29067 12.0 0.0009765625 426.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_19202 1 cholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+NH4 426.321 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010120209 CCMSLIB00005464742 26885 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714719 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_26885 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464742 CCMSLIB00005766958 43425 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.714687 0.0 8.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_43425 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00016341882 54916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714572 5.27113 9.0 0.0029907227 567.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54916 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00012754623 7369 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.714513 37.4492 6.0 0.013000488 347.137 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7369 1 SCHEMBL25802339 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 347.15 346.143 1 CNC(=O)c1cc2c(ccc(NC(=O)Cc3c[nH]c4ccccc34)c2)[nH]1 InChI=1S/C20H18N4O2/c1-21-20(26)18-9-12-8-14(6-7-16(12)24-18)23-19(25)10-13-11-22-17-5-3-2-4-15(13)17/h2-9,11,22,24H,10H2,1H3,(H,21,26)(H,23,25) ZUAVMOOQBPVZAB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 347.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H18N4O2 ZUAVMOOQBPVZAB-UHFFFAOYSA-N ZUAVMOOQBPVZAB Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012754623 CCMSLIB00003137402 81815 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.714504 0.0 7.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81815 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00005436492 56117 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714447 0.0 11.0 0.0 540.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56117 1 Putative Phenylalanine conjugated chenodeoxycholic acid LC-ESI qTof Crude Dorrestein lfnothias M+H 540.368 0.0 1 CC(C1CCC2C1(C)CCC3C2C(O)CC4C3(C)CCC(O)C4)CCC(NC(C(O)=O)CC5=CC=CC=C5)=O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39) 3 Positive GNPS-LIBRARY 540.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H49NO5 CEMZGPKUKMFNNF-UHFFFAOYSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436492 CCMSLIB00005436492 56197 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714447 0.0 11.0 0.0 540.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_56197 1 Putative Phenylalanine conjugated chenodeoxycholic acid LC-ESI qTof Crude Dorrestein lfnothias M+H 540.368 0.0 1 CC(C1CCC2C1(C)CCC3C2C(O)CC4C3(C)CCC(O)C4)CCC(NC(C(O)=O)CC5=CC=CC=C5)=O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39) 3 Positive GNPS-LIBRARY 540.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H49NO5 CEMZGPKUKMFNNF-UHFFFAOYSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436492 CCMSLIB00005436492 56806 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.714447 0.0 11.0 0.0 540.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56806 1 Putative Phenylalanine conjugated chenodeoxycholic acid LC-ESI qTof Crude Dorrestein lfnothias M+H 540.368 0.0 1 CC(C1CCC2C1(C)CCC3C2C(O)CC4C3(C)CCC(O)C4)CCC(NC(C(O)=O)CC5=CC=CC=C5)=O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39) 3 Positive GNPS-LIBRARY 540.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H49NO5 CEMZGPKUKMFNNF-UHFFFAOYSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436492 CCMSLIB00005436492 56863 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.714447 0.0 11.0 0.0 540.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_56863 1 Putative Phenylalanine conjugated chenodeoxycholic acid LC-ESI qTof Crude Dorrestein lfnothias M+H 540.368 0.0 1 CC(C1CCC2C1(C)CCC3C2C(O)CC4C3(C)CCC(O)C4)CCC(NC(C(O)=O)CC5=CC=CC=C5)=O InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39) 3 Positive GNPS-LIBRARY 540.368 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H49NO5 CEMZGPKUKMFNNF-UHFFFAOYSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436492 CCMSLIB00016341670 42147 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.714437 0.0 9.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42147 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00016341670 42136 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.714437 0.0 9.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42136 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00016341670 42164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.714437 0.0 9.0 0.0 542.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42164 1 3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 542.384 541.377 1 3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 542.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO5 OWMJODYWBMFCFH-RBQSQIGPSA-N OWMJODYWBMFCFH Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341670 CCMSLIB00005435532 55311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.714421 0.0 8.0 0.0 434.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_55311 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00011432476 9167 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714404 1.93221 12.0 0.0009765625 505.412 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9167 1 Agmatine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 505.411 504.404 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O3/c1-18(6-9-25(36)32-14-4-5-15-33-27(30)31)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(34)16-19(28)17-24(26)35/h18-24,26,34-35H,4-17H2,1-3H3,(H,32,36)(H4,30,31,33)/t18-,19+,20-,21-,22+,23+,24-,26+,28+,29-/m1/s1 1 Positive BILELIB19 505.411 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O3 FPTHYTPDVJLPTB-QEKNZLCGSA-N FPTHYTPDVJLPTB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432476 CCMSLIB00010108871 66094 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.714362 0.0 9.0 0.0 426.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_66094 1 cholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+NH4 426.321 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108871 CCMSLIB00011432715 80927 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.714278 3.51272 10.0 0.0020141602 573.392 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80927 1 Tyr-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-30(38)34-28(31(39)40)16-20-5-7-21(35)8-6-20)24-9-10-25-23-18-29(37)27-17-22(36)12-14-33(27,3)26(23)13-15-32(24,25)2/h5-8,19,22-29,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,22-,23+,24-,25+,26+,27+,28+,29+,32-,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 JCVJAOJXYPLYNK-FWTLTIHGSA-N JCVJAOJXYPLYNK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432715 CCMSLIB00005464804 42557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714256 2.58711 12.0 0.0010070801 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42557 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 389.269 388.261 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)/C=C/C(O)=O """InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O4 MEFHLJCGADQRRZ-NLMWUSBQSA-N MEFHLJCGADQRRZ Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464804 CCMSLIB00011432557 31791 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.714226 1.80958 13.0 0.0010375977 573.389 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31791 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 63864 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.714226 1.80958 13.0 0.0010375977 573.389 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63864 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00011432557 14544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.714226 1.80958 13.0 0.0010375977 573.389 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14544 1 Phe-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO6/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 IQKZHEVJCMKOED-RYHSAYMFSA-N IQKZHEVJCMKOED Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432557 CCMSLIB00006582286 16376 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.714109 1.97334 15.0 0.0010070801 510.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16376 1 Thr-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 510.343 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 510.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582286 CCMSLIB00011432465 32438 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.714105 1.87294 16.0 0.0009765625 521.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32438 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00005464788 53559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.71394 2.71262 10.0 0.0010070801 371.257 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53559 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.258 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 371.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464788 CCMSLIB00005435514 16323 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.713896 0.0 16.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16323 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435514 CCMSLIB00012341029 53548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.71383 0.0 14.0 0.0 408.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53548 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029 CCMSLIB00006114412 53651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.713778 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_53651 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006583614 6584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.713721 2.06227 10.0 0.0010070801 488.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_6584 1 Pro-aMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-23(32)30-14-4-5-22(30)27(35)36)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,4-15H2,1-3H3,(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 TVPOLIFUNGGLJS-SDJDLAJGSA-N TVPOLIFUNGGLJS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583614 CCMSLIB00006583614 79651 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.713721 2.06227 10.0 0.0010070801 488.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79651 1 Pro-aMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-23(32)30-14-4-5-22(30)27(35)36)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,4-15H2,1-3H3,(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 TVPOLIFUNGGLJS-SDJDLAJGSA-N TVPOLIFUNGGLJS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583614 CCMSLIB00006582669 79644 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.713688 0.0 10.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79644 1 Ala-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@@H](C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-GQLADQBGSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582669 CCMSLIB00005464979 40502 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.713685 2.58687 14.0 0.0010070801 389.305 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40502 1 """methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.304 406.308 1 C[C@H](CCC(OC)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H](O)C4 """InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 389.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O4 GRQROVWZGGDYSW-ZQMFMVRBSA-N GRQROVWZGGDYSW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464979 CCMSLIB00011432512 19296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.71367 4.10758 8.0 0.0020141602 490.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19296 1 Aminovaleric_acid-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 490.352 507.356 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H49NO6/c1-17(7-10-25(34)30-13-5-4-6-26(35)36)20-8-9-21-27-22(16-24(33)29(20,21)3)28(2)12-11-19(31)14-18(28)15-23(27)32/h17-24,27,31-33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28+,29-/m1/s1 1 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO6 CHQVQEKOOTVKHG-JPIKTFBASA-N CHQVQEKOOTVKHG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432512 CCMSLIB00005464711 66992 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.713646 0.0 10.0 0.0 343.263 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66992 1 """(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 343.263 378.277 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C[C@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O """InChI=1S/C23H38O4/c1-13(10-21(26)27)16-4-5-17-15-12-20(25)19-11-14(24)6-8-23(19,3)18(15)7-9-22(16,17)2/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15+,16-,17+,18+,19+,20+,22-,23-/m1/s1""" 1 Positive BILELIB19 343.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H38O4 ZBAVIUQLFUYWMT-NNUWNQTCSA-N ZBAVIUQLFUYWMT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464711 CCMSLIB00016347745 41775 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.713614 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_41775 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00011432647 83836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.713579 1.86246 12.0 0.0009765625 524.341 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83836 1 Met-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 524.34 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-10-26(33)30-24(27(34)35)12-14-36-4)21-8-9-22-20-7-6-18-15-19(31)11-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24+,25+,28+,29-/m1/s1 1 Positive BILELIB19 524.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S LKUHGQIXJRDHNR-LSFYHZGBSA-N LKUHGQIXJRDHNR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432647 CCMSLIB00016211594 24712 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.713441 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_24712 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016347745 33845 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.713339 72.08258 6.0 0.01399231 194.129 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33845 1 Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 194.115 171.126 1 Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 CC(NC1CCCCC1)C(=O)O InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) 1 Positive GNPS-ALKYLAMINES-LIBRARY 194.115 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO2 BVAUMRCGVHUWOZ-UHFFFAOYSA-N BVAUMRCGVHUWOZ Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016347745 CCMSLIB00016341861 13061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.713325 1.90608 9.0 0.0010375977 544.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13061 1 Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.363 543.356 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO6 DVLPJQOWUIXUGE-RHGDXWNWSA-N DVLPJQOWUIXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341861 CCMSLIB00016341861 13129 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.713325 1.90608 9.0 0.0010375977 544.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13129 1 Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.363 543.356 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO6 DVLPJQOWUIXUGE-RHGDXWNWSA-N DVLPJQOWUIXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341861 CCMSLIB00016341861 13174 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.713325 1.90608 9.0 0.0010375977 544.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13174 1 Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 544.363 543.356 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 [M+Na]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 544.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO6 DVLPJQOWUIXUGE-RHGDXWNWSA-N DVLPJQOWUIXUGE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341861 CCMSLIB00006582727 79809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.71329 2.06749 11.0 0.0009765625 472.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79809 1 Val-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 472.342 507.356 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-BGEKDWHLSA-N ICWSOMQRDVEYQC Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582727 CCMSLIB00006679326 78711 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.713249 0.0 6.0 0.0 175.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_78711 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00006114412 74250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.713247 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74250 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016341881 63037 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.713203 2.02508 12.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_63037 1 Phenethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1473 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(19-28(35)32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-16-14-21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 KEUDBEDNZCQAES-KBLMIZPOSA-N KEUDBEDNZCQAES Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341881 CCMSLIB00016341881 62990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.713203 2.02508 12.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62990 1 Phenethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1473 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(19-28(35)32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-16-14-21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 KEUDBEDNZCQAES-KBLMIZPOSA-N KEUDBEDNZCQAES Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341881 CCMSLIB00016341881 62970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.713203 2.02508 12.0 0.0010375977 512.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62970 1 Phenethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1473 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(19-28(35)32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-16-14-21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 KEUDBEDNZCQAES-KBLMIZPOSA-N KEUDBEDNZCQAES Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341881 CCMSLIB00006582295 78661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.713181 2.05379 9.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78661 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582295 CCMSLIB00006114412 64910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.713139 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_64910 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00016211594 74405 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.713063 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_74405 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00005465336 14577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.713043 0.0 13.0 0.0 405.299 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_14577 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00016341908 52074 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.713007 5.35609 11.0 0.0029907227 558.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52074 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 52128 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.713007 5.35609 11.0 0.0029907227 558.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52128 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 52098 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.713007 5.35609 11.0 0.0029907227 558.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52098 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00010124781 24394 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.712945 0.0 8.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24394 1 Dehydroepiandrosterone CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124781 CCMSLIB00005464804 27851 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.712919 2.58711 12.0 0.0010070801 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27851 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 389.269 388.261 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)/C=C/C(O)=O """InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O4 MEFHLJCGADQRRZ-NLMWUSBQSA-N MEFHLJCGADQRRZ Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464804 CCMSLIB00012079085 31549 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.712892 4.07438 13.0 0.0020141602 494.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31549 1 gamma-aminobutyrocholic acid (GABA-CA) synthetic LC-ESI Orbitrap Other Sean Crosson Michael Mullowney M+H 494.348 493.34 1 3 Positive GNPS-LIBRARY 494.348 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079085 CCMSLIB00016339090 30573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.712794 5.08403 6.0 0.0010070801 198.086 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_30573 1 Candidate Histidine-C2:0 (delta mass:42.0097) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 198.087 198.087 0 CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 198.087 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H11N3O3 KBOJOGQFRVVWBH-UHFFFAOYSA-N KBOJOGQFRVVWBH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339090 CCMSLIB00000005526 34777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.712764 1.30283 8.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_34777 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00000005526 34868 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.712764 1.30283 8.0 0.0009765625 749.57 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_34868 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 392.293 1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005526 CCMSLIB00011432770 72348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.712719 2.02486 19.0 0.0010070801 497.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72348 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 497.359 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 497.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432770 CCMSLIB00013576293 81183 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.712703 0.0 8.0 0.0 262.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81183 1 Oxolinic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 262.071 261.064 1 CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 262.071 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H11NO5 KYGZCKSPAKDVKC-UHFFFAOYSA-N KYGZCKSPAKDVKC Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576293 CCMSLIB00013576293 81248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.712703 0.0 8.0 0.0 262.071 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_81248 1 Oxolinic Acid (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 262.071 261.064 1 CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 262.071 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H11NO5 KYGZCKSPAKDVKC-UHFFFAOYSA-N KYGZCKSPAKDVKC Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576293 CCMSLIB00006114412 36288 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.712588 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36288 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00013641007 38825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.71257 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38825 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 38808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.71257 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_38808 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 7859 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.71257 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7859 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00013641007 7847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.71257 0.0 6.0 0.0 175.144 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_7847 1 3-hydroxypropionyl cadaverine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 175.144 174.137 1 NCCCCCNC(=O)CCO """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12)""" """InChI=1S/C8H18N2O2/c9-5-2-1-3-6-10-8(12)4-7-11/h11H,1-7,9H2,(H,10,12) [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 175.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N2O2 GYXWZXASGXUFAR-UHFFFAOYSA-N GYXWZXASGXUFAR Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641007 CCMSLIB00003139108 50022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.712566 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50022 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.712566 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50008 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.712566 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50196 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 49961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.712566 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_49961 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.712566 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50029 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 49960 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.712566 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_49960 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.712566 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50139 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50204 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.712566 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50204 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 49986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.712566 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_49986 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50212 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.712566 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50212 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50186 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.712566 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50186 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50168 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.712566 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50168 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00003139108 50187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.712566 0.0 7.0 0.0 399.251 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50187 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00013015818 49514 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.712547 0.0 7.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_49514 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00005762905 63324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.712534 0.0 6.0 0.0 220.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63324 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 3 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00006582152 23727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.712528 2.06211 6.0 0.0010070801 488.374 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23727 1 Ile/Leu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20+,21-,22+,23+,24+,25+,27?,29-,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 ZCYUFCYIYANOPJ-PIROWSPPSA-N ZCYUFCYIYANOPJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582152 CCMSLIB00016341890 62956 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.712473 3.81205 8.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62956 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00006114412 38798 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.712407 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38798 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006581981 67924 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.71235 1.72422 11.0 0.0009765625 566.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67924 1 Citrulline-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 566.38 565.373 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-25(37)33-22(27(38)39)5-4-12-32-28(31)40)19-7-8-20-26-21(15-24(36)30(19,20)3)29(2)11-10-18(34)13-17(29)14-23(26)35/h16-24,26,34-36H,4-15H2,1-3H3,(H,33,37)(H,38,39)(H3,31,32,40)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 566.38 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 RTDQSSMYUXUAHN-PUSGEFJRSA-N RTDQSSMYUXUAHN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581981 CCMSLIB00016212554 31822 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.712318 5.12385 8.0 0.0020141602 393.093 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31822 1 6,6'-dithiodinicatinic-acid_2-methyl-3-pentanol [CCS=199.4113006591797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 393.095 392.087 1 CCC(OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1)C(C)C InChI=1S/C18H20N2O4S2/c1-4-14(11(2)3)24-18(23)13-6-8-16(20-10-13)26-25-15-7-5-12(9-19-15)17(21)22/h5-11,14H,4H2,1-3H3,(H,21,22) 1 Positive GNPS-ION-MOBILITY-LIBRARY 393.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H20N2O4S2 OCVDELITVVDTID-UHFFFAOYSA-N OCVDELITVVDTID Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212554 CCMSLIB00016212554 31831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.712318 5.12385 8.0 0.0020141602 393.093 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_31831 1 6,6'-dithiodinicatinic-acid_2-methyl-3-pentanol [CCS=199.4113006591797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 393.095 392.087 1 CCC(OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1)C(C)C InChI=1S/C18H20N2O4S2/c1-4-14(11(2)3)24-18(23)13-6-8-16(20-10-13)26-25-15-7-5-12(9-19-15)17(21)22/h5-11,14H,4H2,1-3H3,(H,21,22) 1 Positive GNPS-ION-MOBILITY-LIBRARY 393.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H20N2O4S2 OCVDELITVVDTID-UHFFFAOYSA-N OCVDELITVVDTID Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212554 CCMSLIB00016212554 4325 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.712318 5.12385 8.0 0.0020141602 393.093 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4325 1 6,6'-dithiodinicatinic-acid_2-methyl-3-pentanol [CCS=199.4113006591797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 393.095 392.087 1 CCC(OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1)C(C)C InChI=1S/C18H20N2O4S2/c1-4-14(11(2)3)24-18(23)13-6-8-16(20-10-13)26-25-15-7-5-12(9-19-15)17(21)22/h5-11,14H,4H2,1-3H3,(H,21,22) 1 Positive GNPS-ION-MOBILITY-LIBRARY 393.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H20N2O4S2 OCVDELITVVDTID-UHFFFAOYSA-N OCVDELITVVDTID Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212554 CCMSLIB00016212554 4335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.712318 5.12385 8.0 0.0020141602 393.093 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_4335 1 6,6'-dithiodinicatinic-acid_2-methyl-3-pentanol [CCS=199.4113006591797] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 393.095 392.087 1 CCC(OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1)C(C)C InChI=1S/C18H20N2O4S2/c1-4-14(11(2)3)24-18(23)13-6-8-16(20-10-13)26-25-15-7-5-12(9-19-15)17(21)22/h5-11,14H,4H2,1-3H3,(H,21,22) 1 Positive GNPS-ION-MOBILITY-LIBRARY 393.095 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H20N2O4S2 OCVDELITVVDTID-UHFFFAOYSA-N OCVDELITVVDTID Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212554 CCMSLIB00011432705 80942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.71215 0.0 10.0 0.0 557.395 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80942 1 Phe-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 557.395 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-23-19-29(36)27-18-22(35)13-15-33(27,3)26(23)14-16-32(24,25)2/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23+,24-,25+,26+,27+,28+,29+,32-,33-/m1/s1 1 Positive BILELIB19 557.395 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO5 QACHFJUEZNFUSH-WBSJDDGASA-N QACHFJUEZNFUSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432705 CCMSLIB00006584636 35817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.712141 3.96233 10.0 0.0020141602 508.329 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35817 1 Asp-HDCA ESI qToF Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO7/c1-15(4-7-24(32)29-22(26(35)36)14-25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-28(21,3)20(17)9-11-27(18,19)2/h15-23,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,27-,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 NRZUDIYVZCKVDP-BPSWRIOVSA-N NRZUDIYVZCKVDP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584636 CCMSLIB00016341890 55096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.712044 3.81205 8.0 0.0020141602 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55096 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00012316042 12907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.712031 0.0 6.0 0.0 358.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12907 1 Stearyldiethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 358.368 357.361 1 CCCCCCCCCCCCCCCCCCN(CCO)CCO InChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h24-25H,2-22H2,1H3 NDLNTMNRNCENRZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 358.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H47NO2 NDLNTMNRNCENRZ-UHFFFAOYSA-N NDLNTMNRNCENRZ Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012316042 CCMSLIB00016341749 62687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.711994 0.0 11.0 0.0 506.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62687 1 Proline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 506.348 505.34 1 3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1261 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C29H47NO6/c1-16(6-9-25(33)34)19-7-8-20-26-21(15-24(32)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)31)30-12-4-5-22(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 506.348 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO6 IZRXKIORXYZUPA-DCUKCSHJSA-N IZRXKIORXYZUPA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341749 CCMSLIB00005766958 10597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.711971 0.0 7.0 0.0 274.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_10597 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00003137402 38615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.711833 0.0 6.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_38615 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00006582429 31401 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.711715 1.98643 12.0 0.0010375977 522.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31401 1 Glu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-25(33)30-23(27(36)37)7-9-26(34)35)19-5-6-20-18-15-24(32)22-14-17(31)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 XAOYWKYKYAAHMJ-HUXYLRTPSA-N XAOYWKYKYAAHMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582429 CCMSLIB00006582429 31414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.711715 1.98643 12.0 0.0010375977 522.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31414 1 Glu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-25(33)30-23(27(36)37)7-9-26(34)35)19-5-6-20-18-15-24(32)22-14-17(31)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 XAOYWKYKYAAHMJ-HUXYLRTPSA-N XAOYWKYKYAAHMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582429 CCMSLIB00016341908 32499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.711606 1.85824 12.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32499 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 32481 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.711606 1.85824 12.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32481 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 32530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.711606 1.85824 12.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32530 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00006584798 67704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.711584 2.1973 11.0 0.0010070801 458.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67704 1 Thr-HDCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 458.326 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 458.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584798 CCMSLIB00006582285 29352 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.711543 39.11609 11.0 0.018005371 460.324 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29352 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 460.306 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 460.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582285 CCMSLIB00016341776 69159 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.71152 1.96378 6.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69159 1 Dopamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.368 527.361 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1359 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 YONLLRSOPWDTIX-CCEQHBSDSA-N YONLLRSOPWDTIX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341776 CCMSLIB00016341776 69162 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.71152 1.96378 6.0 0.0010375977 528.369 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_69162 1 Dopamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.368 527.361 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1359 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 YONLLRSOPWDTIX-CCEQHBSDSA-N YONLLRSOPWDTIX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341776 CCMSLIB00016341992 27010 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.7115 36.06552 13.0 0.018981934 526.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_27010 1 Homocysteine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 526.318 525.312 1 3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C28H47NO6S/c1-15(4-7-24(32)33)18-5-6-19-25-20(14-23(31)28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)30)29-21(9-11-36)26(34)35/h15-23,25,29-31,36H,4-14H2,1-3H3,(H,32,33)(H,34,35)/t15-,16+,17?,18-,19+,20+,21+,22-,23+,25+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 526.318 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO6S DMIGIXJNDDDPQZ-FBVBCIPJSA-N DMIGIXJNDDDPQZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341992 CCMSLIB00016341992 24701 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.7115 36.06552 13.0 0.018981934 526.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24701 1 Homocysteine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 526.318 525.312 1 3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C28H47NO6S/c1-15(4-7-24(32)33)18-5-6-19-25-20(14-23(31)28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)30)29-21(9-11-36)26(34)35/h15-23,25,29-31,36H,4-14H2,1-3H3,(H,32,33)(H,34,35)/t15-,16+,17?,18-,19+,20+,21+,22-,23+,25+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 526.318 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H47NO6S DMIGIXJNDDDPQZ-FBVBCIPJSA-N DMIGIXJNDDDPQZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341992 CCMSLIB00006582294 35247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.711486 1.98103 11.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35247 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00006582295 79807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.711464 2.05379 15.0 0.0010070801 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79807 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 490.352 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 490.352 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582295 CCMSLIB00000005525 24812 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.71143 0.0 7.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24812 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 0.0 1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005525 CCMSLIB00000005525 24823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.71143 0.0 7.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24823 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 0.0 1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005525 CCMSLIB00000005525 24757 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.71143 0.0 7.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24757 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 0.0 1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005525 CCMSLIB00016211594 28339 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.711399 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_28339 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00003139832 14240 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.711316 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14240 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H-H2O 375.289 0.0 1 128132 3 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139832 CCMSLIB00006582266 67862 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.711267 4.07856 7.0 0.0019836426 486.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67862 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582266 CCMSLIB00006582266 67847 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.711267 4.07856 7.0 0.0019836426 486.36 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67847 1 Ile/Leu-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27?,29+,30-/m1/s1 2 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582266 CCMSLIB00016341812 83876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.711266 5.58608 7.0 0.0029907227 535.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83876 1 Tryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 535.388 534.382 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1508 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O3/c1-21(8-11-31(38)39)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-30(32)37)35-17-14-22-20-36-29-7-5-4-6-25(22)29/h4-7,20-21,23-24,26-28,30,32,35-37H,8-19H2,1-3H3,(H,38,39)/t21-,23+,24?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 535.388 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O3 RTMDAGNQLZXLOG-WTNCGTJQSA-N RTMDAGNQLZXLOG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341812 CCMSLIB00005465336 44719 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.71121 2.40949 12.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_44719 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00016357716 84139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.711143 37.32762 10.0 0.019012451 509.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84139 1 Cysteamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 509.34 508.333 1 3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1143 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C28H48N2O4S/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(29-12-13-35)14-18(27)15-23(26)31/h17-23,26,29,31,35H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 509.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H48N2O4S QWDYSSDGYMNMQR-MJRCLWRNSA-N QWDYSSDGYMNMQR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357716 CCMSLIB00016357716 84140 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.711143 37.32762 10.0 0.019012451 509.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84140 1 Cysteamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 509.34 508.333 1 3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1143 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C28H48N2O4S/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(29-12-13-35)14-18(27)15-23(26)31/h17-23,26,29,31,35H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 509.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H48N2O4S QWDYSSDGYMNMQR-MJRCLWRNSA-N QWDYSSDGYMNMQR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357716 CCMSLIB00016357716 84141 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.711143 37.32762 10.0 0.019012451 509.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84141 1 Cysteamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 509.34 508.333 1 3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1143 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C28H48N2O4S/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(29-12-13-35)14-18(27)15-23(26)31/h17-23,26,29,31,35H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 509.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H48N2O4S QWDYSSDGYMNMQR-MJRCLWRNSA-N QWDYSSDGYMNMQR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357716 CCMSLIB00016357716 84138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.711143 37.32762 10.0 0.019012451 509.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84138 1 Cysteamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 509.34 508.333 1 3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1143 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C28H48N2O4S/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(29-12-13-35)14-18(27)15-23(26)31/h17-23,26,29,31,35H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 509.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H48N2O4S QWDYSSDGYMNMQR-MJRCLWRNSA-N QWDYSSDGYMNMQR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357716 CCMSLIB00016357716 84137 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.711143 37.32762 10.0 0.019012451 509.359 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_84137 1 Cysteamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 509.34 508.333 1 3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1143 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C28H48N2O4S/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(29-12-13-35)14-18(27)15-23(26)31/h17-23,26,29,31,35H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 509.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H48N2O4S QWDYSSDGYMNMQR-MJRCLWRNSA-N QWDYSSDGYMNMQR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357716 CCMSLIB00013015818 17715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.711111 0.0 7.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17715 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00010103055 67673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.711097 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67673 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00010103055 67679 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.711097 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67679 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00003137402 72910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.711047 0.0 7.0 0.0 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72910 1 Spectral Match to Dodecanedioic acid from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 231.159 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137402 CCMSLIB00010110864 81487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.711046 5.32976 6.0 0.0009918213 186.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81487 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 186.091 0.0 1 O=C(O)CCCc1c[nH]c2ccccc12 """InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)""" 3 Positive BERKELEY-LAB 186.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110864 CCMSLIB00006584873 85428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.711035 3.96974 10.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85428 1 Ornithine-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-PVTYGFSNSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584873 CCMSLIB00006584873 85363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.711035 3.96974 10.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85363 1 Ornithine-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 ZJVHCRHSSTUJRW-PVTYGFSNSA-N ZJVHCRHSSTUJRW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584873 CCMSLIB00006114412 72463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.711015 0.0 9.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_72463 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006679326 42054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.710967 0.0 6.0 0.0 175.096 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_42054 1 SUBERIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037311 M+H 175.096 0.0 1 C(CCCC(=O)O)CCC(=O)O """InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)""" 3 positive MONA 175.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N TYFQFVWCELRYAO Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679326 CCMSLIB00005464824 64753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.710907 0.0 6.0 0.0 607.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64753 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 607.309 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 607.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464824 CCMSLIB00005464824 64760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.710907 0.0 6.0 0.0 607.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64760 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 607.309 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 607.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464824 CCMSLIB00005464824 64746 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.710907 0.0 6.0 0.0 607.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64746 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 607.309 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 607.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464824 CCMSLIB00005464824 64623 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.710907 0.0 6.0 0.0 607.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64623 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 607.309 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 607.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464824 CCMSLIB00005464824 64620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.710907 0.0 6.0 0.0 607.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64620 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 607.309 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 607.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464824 CCMSLIB00005464824 64617 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.710907 0.0 6.0 0.0 607.309 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_64617 1 """(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid""" ESI qTof crude Dorrestein Emily Gentry M+Na 607.309 584.32 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O[C@]5([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C4)CCC(O)=O """InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1""" 1 Positive BILELIB19 607.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464824 CCMSLIB00005465100 21914 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.710889 6.918 11.0 0.0029907227 432.313 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_21914 1 """((4R)-4-((3R,5R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 432.31 449.314 1 [H][C@@]1(CC[C@H]2[C@]3(C)CC[C@@H](O)C2)[C@@H]3C[C@@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(NCC(O)=O)=O)C """InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22-,25+,26-/m1/s1""" 1 Positive BILELIB19 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 WVULKSPCQVQLCU-LAMMBKDISA-N WVULKSPCQVQLCU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465100 CCMSLIB00006584916 6819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.710886 2.16886 11.0 0.0010070801 464.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6819 1 Ala-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584916 CCMSLIB00006582082 85377 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.710828 1.70912 9.0 0.0009765625 571.384 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_85377 1 Arg-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 571.383 548.394 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=N)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N4O5/c1-17(6-11-26(37)34-24(27(38)39)5-4-14-33-28(31)32)21-9-10-22-20-8-7-18-15-19(35)12-13-29(18,2)23(20)16-25(36)30(21,22)3/h17-25,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,29+,30-/m1/s1 2 Positive BILELIB19 571.383 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H52N4O5 ODCMYURABUZDRD-HZPFSXGQSA-N ODCMYURABUZDRD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582082 CCMSLIB00011432475 54182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.710724 1.87639 10.0 0.0009765625 520.448 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54182 1 Spermidine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 520.447 519.44 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O3/c1-21(7-10-28(37)34-18-6-17-33-16-5-4-15-32)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(35)19-22(30)20-27(29)36/h21-27,29,33,35-36H,4-20,32H2,1-3H3,(H,34,37)/t21-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 520.447 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O3 BWVYUUZBZCHEKX-QRGURNCMSA-N BWVYUUZBZCHEKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432475 CCMSLIB00005464804 85870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.710711 0.0 12.0 0.0 389.269 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_85870 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 389.269 388.261 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)/C=C/C(O)=O """InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O4 MEFHLJCGADQRRZ-NLMWUSBQSA-N MEFHLJCGADQRRZ Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464804 CCMSLIB00006582166 3335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.710641 1.86953 6.0 0.0009765625 522.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_3335 1 Phe-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 522.357 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])C[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-30(37)34-28(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-23-19-29(36)27-18-22(35)13-15-33(27,3)26(23)14-16-32(24,25)2/h4-8,20,22-29,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22-,23+,24-,25+,26+,27+,28?,29+,32-,33-/m1/s1 2 Positive BILELIB19 522.357 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 QACHFJUEZNFUSH-WBSJDDGASA-N QACHFJUEZNFUSH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582166 CCMSLIB00006582283 67835 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.710606 2.04167 10.0 0.0009765625 478.317 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_67835 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582283 CCMSLIB00004722200 17326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.710581 4.14714 14.0 0.0019836426 478.318 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17326 1 Serine-Cholic Acid LC-ESI Orbitrap Other Pieter Dorrestein Fevargas M+H-H2O 478.316 495.32 0 CC(C1CCC2C1(C)C(O)CC3C2C(O)CC4C3(C)CCC(O)C4)CCC(NC(CO)C(O)=O)=O InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35) 3 Positive GNPS-LIBRARY 478.316 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO7 LLEBFOGPKXFKIL-UHFFFAOYSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004722200 CCMSLIB00011432541 13178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.710482 0.0 8.0 0.0 519.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13178 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 519.379 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 519.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432541 CCMSLIB00016341133 19540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.710451 2.3789 8.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19540 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 20201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.710451 2.3789 8.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_20201 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341133 19658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.710451 2.3789 8.0 0.0010070801 423.337 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_19658 1 Candidate Tryptamine-C18:2 (delta mass:262.2303) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 423.338 423.338 0 CCCCCCCCCCCCCC=CC=CC(=O)NCCc1c[nH]c2ccccc12 InChI=1S/C28H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h14-21,24,30H,2-13,22-23H2,1H3,(H,29,31) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 423.338 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C28H42N2O ZEHCKAYEWPPYFY-UHFFFAOYSA-N ZEHCKAYEWPPYFY Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341133 CCMSLIB00016341888 50431 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710435 1.88181 10.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_50431 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00005464837 25479 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.710344 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25479 1 """(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-UPSXFCICSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464837 CCMSLIB00005464837 25413 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.710344 0.0 12.0 0.0 375.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25413 1 """(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 375.289 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1""" 1 Positive BILELIB19 375.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 KXGVEGMKQFWNSR-UPSXFCICSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464837 CCMSLIB00013641512 14559 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14559 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14217 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14217 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14867 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14867 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14777 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14777 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15707 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15707 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15675 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15226 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15226 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15753 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15753 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14273 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14273 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15647 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15647 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14698 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14698 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15622 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15622 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14292 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15428 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15428 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15355 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15355 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15437 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15437 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15296 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14675 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15538 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15538 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15561 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15561 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15578 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15578 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15597 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15597 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14947 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14565 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14565 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15627 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15272 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15053 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14987 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14987 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14602 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14602 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15667 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14468 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14468 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15048 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15048 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14262 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14262 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14467 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14467 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14470 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14470 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15091 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15091 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15192 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15192 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15101 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14849 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15662 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15496 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15496 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15135 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15045 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15220 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15220 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15164 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15163 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15163 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 15007 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_15007 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14942 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14942 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14483 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14483 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 14646 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.710331 3.08855 8.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_14646 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00005466002 31004 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.710278 0.0 10.0 0.0 488.319 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_31004 1 Methionine conjugated chenodeoxycholic acid ESI qToF Synthetic Dorrestein Emily Gentry M-2H2O+H 488.319 523.333 1 C[C@H](CCC(N[C@@H](CCSC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1""" 1 Positive BILELIB19 488.319 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S CDNGTOVFEUSMMG-YPGVXHCWSA-N CDNGTOVFEUSMMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005466002 CCMSLIB00005465336 65513 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.710254 2.40949 12.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65513 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465336 CCMSLIB00006584650 31404 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.710203 0.0 11.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31404 1 Glu-HDCA ESI qToF Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-25(33)30-23(27(36)37)7-9-26(34)35)19-5-6-20-18-15-24(32)22-14-17(31)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 XAOYWKYKYAAHMJ-HUXYLRTPSA-N XAOYWKYKYAAHMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584650 CCMSLIB00006584650 31417 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.710203 0.0 11.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31417 1 Glu-HDCA ESI qToF Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-25(33)30-23(27(36)37)7-9-26(34)35)19-5-6-20-18-15-24(32)22-14-17(31)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 XAOYWKYKYAAHMJ-HUXYLRTPSA-N XAOYWKYKYAAHMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584650 CCMSLIB00005463904 47061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.710151 0.0 8.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_47061 1 CHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 391.284 408.288 1 81-25-4 221493.0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463904 CCMSLIB00006581981 17426 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.710138 1.72422 17.0 0.0009765625 566.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17426 1 Citrulline-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 566.38 565.373 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-25(37)33-22(27(38)39)5-4-12-32-28(31)40)19-7-8-20-26-21(15-24(36)30(19,20)3)29(2)11-10-18(34)13-17(29)14-23(26)35/h16-24,26,34-36H,4-15H2,1-3H3,(H,33,37)(H,38,39)(H3,31,32,40)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 566.38 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 RTDQSSMYUXUAHN-PUSGEFJRSA-N RTDQSSMYUXUAHN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581981 CCMSLIB00016341971 83841 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.710057 6.16137 10.0 0.0030212402 490.355 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83841 1 Proline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 490.352 489.345 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47NO5/c1-17(6-9-25(32)33)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)31)30-14-4-5-23(30)27(34)35/h17-24,26,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 490.352 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO5 NRWGNVIJVMUVAB-PRGAIKFVSA-N NRWGNVIJVMUVAB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341971 CCMSLIB00011432465 79849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.71005 0.0 18.0 0.0 521.406 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79849 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00016341718 24127 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.710044 21.95786 12.0 0.010986328 500.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24127 1 Aminophenol_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 500.337 499.33 1 3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1435 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C30H45NO5/c1-17(4-11-27(35)36)22-9-10-23-28-24(16-26(34)30(22,23)3)29(2)13-12-20(14-18(29)15-25(28)33)31-19-5-7-21(32)8-6-19/h5-8,17-18,20,22-26,28,31-34H,4,9-16H2,1-3H3,(H,35,36)/t17-,18+,20?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 500.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO5 PXHNMSFSJFTSTP-CACPRZOKSA-N PXHNMSFSJFTSTP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341718 CCMSLIB00016341718 24149 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.710044 21.95786 12.0 0.010986328 500.348 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24149 1 Aminophenol_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 500.337 499.33 1 3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1435 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C30H45NO5/c1-17(4-11-27(35)36)22-9-10-23-28-24(16-26(34)30(22,23)3)29(2)13-12-20(14-18(29)15-25(28)33)31-19-5-7-21(32)8-6-19/h5-8,17-18,20,22-26,28,31-34H,4,9-16H2,1-3H3,(H,35,36)/t17-,18+,20?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 500.337 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO5 PXHNMSFSJFTSTP-CACPRZOKSA-N PXHNMSFSJFTSTP Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341718 CCMSLIB00006582190 83816 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.710017 0.0 8.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83816 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00006582190 83813 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.710017 0.0 8.0 0.0 464.337 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83813 1 Ala-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 464.337 463.33 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 464.337 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO5 HHGKPVQSNIVPPF-IUPWXFFGSA-N HHGKPVQSNIVPPF Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582190 CCMSLIB00016341807 77455 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.709952 1.88181 9.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77455 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00005465758 40277 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.709931 0.0 10.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40277 1 """(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 373.274 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UXWVVXDJSA-N BHQCQFFYRZLCQQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465758 CCMSLIB00013576291 57961 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.709694 0.0 8.0 0.0 300.29 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57961 1 Oleic Acid (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+NH4]+ 300.29 282.256 1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- [M+NH4]+ 1 Positive CMMC-FOOD-BIOMARKERS 300.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N ZQPPMHVWECSIRJ Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576291 CCMSLIB00011432768 18025 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.709687 0.0 8.0 0.0 502.314 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_18025 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 502.314 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 502.314 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432768 CCMSLIB00016339090 15945 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.709651 10.09103 7.0 0.0019989014 198.085 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15945 1 Candidate Histidine-C2:0 (delta mass:42.0097) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 198.087 198.087 0 CC(=O)NC(Cc1c[nH]cn1)C(=O)O InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 198.087 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C8H11N3O3 KBOJOGQFRVVWBH-UHFFFAOYSA-N KBOJOGQFRVVWBH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016339090 CCMSLIB00010103055 12368 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.709632 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12368 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00010103055 12387 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.709632 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_12387 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00013641476 49978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.709568 3.524 6.0 0.0009765625 277.119 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_49978 1 3-hydroxypropionyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 277.118 276.111 1 O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1""" """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 277.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O4 JAEUFNQTYUYTDC-LBPRGKRZSA-N JAEUFNQTYUYTDC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641476 CCMSLIB00005465339 65755 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.709534 0.0 13.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65755 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00010111331 55577 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.709414 5.41786 7.0 0.0009918213 183.066 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55577 1 """3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(O)c1OC """InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N NVLTWXMZECWWPC Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111331 CCMSLIB00016341780 11153 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.709412 6.14908 6.0 0.0029907227 486.366 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_11153 1 Histamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 486.369 485.362 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1260 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H47N3O3/c1-18(4-7-26(34)35)22-5-6-23-27-24(9-12-29(22,23)3)28(2)11-8-20(14-19(28)15-25(27)33)31-13-10-21-16-30-17-32-21/h16-20,22-25,27,31,33H,4-15H2,1-3H3,(H,30,32)(H,34,35)/t18-,19+,20?,22-,23+,24+,25-,27+,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 486.369 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47N3O3 ZDFFIACKKXHGQA-AOEXPMLKSA-N ZDFFIACKKXHGQA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341780 CCMSLIB00011432656 19610 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.709223 0.0 15.0 0.0 523.411 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19610 1 Leu-DCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 523.411 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 523.411 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432656 CCMSLIB00005463906 10935 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.709147 0.0 11.0 0.0 373.274 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_10935 1 CHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 373.274 408.288 1 81-25-4 221493.0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 1 Positive GNPS-MSMLS 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463906 CCMSLIB00006584549 62716 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.709134 3.91783 11.0 0.0019836426 506.313 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62716 1 Asp-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 506.311 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 506.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 PWZDDMRZYTXEMR-ULAZFDFUSA-N PWZDDMRZYTXEMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584549 CCMSLIB00016341807 49041 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.709061 1.88181 9.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_49041 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00016341807 40661 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.709061 1.88181 9.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_40661 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00016341807 9008 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.709061 1.88181 9.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_9008 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00016341807 57396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.709061 1.88181 9.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_57396 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00016352498 45332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.709027 0.0 7.0 0.0 314.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45332 1 2-phenylglycine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 314.138 313.131 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1269 COc1cc(/C=C/CNC(C(=O)O)c2ccccc2)ccc1O InChI=1S/C18H19NO4/c1-23-16-12-13(9-10-15(16)20)6-5-11-19-17(18(21)22)14-7-3-2-4-8-14/h2-10,12,17,19-20H,11H2,1H3,(H,21,22)/b6-5+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 314.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO4 JLXOJCKWKJSBGZ-AATRIKPKSA-N JLXOJCKWKJSBGZ Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352498 CCMSLIB00016352498 45315 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.709027 0.0 7.0 0.0 314.138 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_45315 1 2-phenylglycine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 314.138 313.131 1 4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1269 COc1cc(/C=C/CNC(C(=O)O)c2ccccc2)ccc1O InChI=1S/C18H19NO4/c1-23-16-12-13(9-10-15(16)20)6-5-11-19-17(18(21)22)14-7-3-2-4-8-14/h2-10,12,17,19-20H,11H2,1H3,(H,21,22)/b6-5+ 1 Positive GNPS-ALKYLAMINES-LIBRARY 314.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO4 JLXOJCKWKJSBGZ-AATRIKPKSA-N JLXOJCKWKJSBGZ Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016352498 CCMSLIB00006583982 24206 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.708969 2.1232 15.0 0.0010070801 474.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24206 1 Thr-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 474.321 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 474.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583982 CCMSLIB00003136619 80213 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.70887 16.07788 10.0 0.005004883 311.295 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_80213 1 Spectral Match to Oleic acid ethyl ester from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by rsilva M+H 311.29 0.0 1 111626 3 Positive GNPS-NIST14-MATCHES 311.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136619 CCMSLIB00016211594 4237 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.708865 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_4237 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 60620 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.708865 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_60620 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582727 79681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.708841 0.0 10.0 0.0 472.342 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_79681 1 Val-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 472.342 507.356 1 C[C@H](CCC(N[C@@H](C(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6/c1-15(2)24(27(35)36)30-22(32)9-6-16(3)18-7-8-19-23-20(11-13-28(18,19)4)29(5)12-10-17(31)14-21(29)25(33)26(23)34/h15-21,23-26,31,33-34H,6-14H2,1-5H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,23+,24?,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 472.342 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 ICWSOMQRDVEYQC-BGEKDWHLSA-N ICWSOMQRDVEYQC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582727 CCMSLIB00006584650 27953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.708672 0.0 12.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27953 1 Glu-HDCA ESI qToF Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-25(33)30-23(27(36)37)7-9-26(34)35)19-5-6-20-18-15-24(32)22-14-17(31)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 XAOYWKYKYAAHMJ-HUXYLRTPSA-N XAOYWKYKYAAHMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584650 CCMSLIB00016341807 17680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.708669 1.88181 10.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_17680 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00006582335 6967 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.708647 0.0 8.0 0.0 504.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_6967 1 Phe-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 504.347 539.361 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=CC=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 2 Positive BILELIB19 504.347 UPDATE-SINGLE-ANNOTATED-SILVER Silver C33H49NO5 CEMZGPKUKMFNNF-HANZKYGCSA-N CEMZGPKUKMFNNF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582335 CCMSLIB00005736688 37239 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.708627 0.0 6.0 0.0 194.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_37239 1 Massbank:EQ361306 3,4-Methylenedioxy-N-methylamphetamine (MDMA)|N-Methyl-3,4-methylenedioxyamphetamine|1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine ESI Hybrid FT Isolated Massbank Massbank M+H 194.118 0.0 1 42542-10-9 CC(CC1=CC2=C(C=C1)OCO2)NC 1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 3 Positive MASSBANK 194.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H15NO2 SHXWCVYOXRDMCX-UHFFFAOYSA-N SHXWCVYOXRDMCX Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736688 CCMSLIB00005736688 6681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.708627 0.0 6.0 0.0 194.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6681 1 Massbank:EQ361306 3,4-Methylenedioxy-N-methylamphetamine (MDMA)|N-Methyl-3,4-methylenedioxyamphetamine|1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine ESI Hybrid FT Isolated Massbank Massbank M+H 194.118 0.0 1 42542-10-9 CC(CC1=CC2=C(C=C1)OCO2)NC 1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 3 Positive MASSBANK 194.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H15NO2 SHXWCVYOXRDMCX-UHFFFAOYSA-N SHXWCVYOXRDMCX Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736688 CCMSLIB00016212181 67715 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.708607 2.0797 8.0 0.0010070801 484.245 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67715 1 2-(4-isobutylphenyl)propionic-acid_p-hydroxy-benzoic-acid_L-citrulline [CCS=222.5377960205078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 484.244 483.236 1 CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=O)NC(=O)c2ccc(O)cc2)C(=O)O)cc1 InChI=1S/C26H33N3O6/c1-16(2)15-18-6-8-19(9-7-18)17(3)23(31)28-22(25(33)34)5-4-14-27-26(35)29-24(32)20-10-12-21(30)13-11-20/h6-13,16-17,22,30H,4-5,14-15H2,1-3H3,(H,28,31)(H,33,34)(H2,27,29,32,35)/t17?,22-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 484.244 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H33N3O6 IQYJYOKUXUJGAN-UGNFMNBCSA-N IQYJYOKUXUJGAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212181 CCMSLIB00016212181 67693 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.708607 2.0797 8.0 0.0010070801 484.245 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67693 1 2-(4-isobutylphenyl)propionic-acid_p-hydroxy-benzoic-acid_L-citrulline [CCS=222.5377960205078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 484.244 483.236 1 CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=O)NC(=O)c2ccc(O)cc2)C(=O)O)cc1 InChI=1S/C26H33N3O6/c1-16(2)15-18-6-8-19(9-7-18)17(3)23(31)28-22(25(33)34)5-4-14-27-26(35)29-24(32)20-10-12-21(30)13-11-20/h6-13,16-17,22,30H,4-5,14-15H2,1-3H3,(H,28,31)(H,33,34)(H2,27,29,32,35)/t17?,22-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 484.244 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H33N3O6 IQYJYOKUXUJGAN-UGNFMNBCSA-N IQYJYOKUXUJGAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212181 CCMSLIB00016212181 67582 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.708607 2.0797 8.0 0.0010070801 484.245 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67582 1 2-(4-isobutylphenyl)propionic-acid_p-hydroxy-benzoic-acid_L-citrulline [CCS=222.5377960205078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 484.244 483.236 1 CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=O)NC(=O)c2ccc(O)cc2)C(=O)O)cc1 InChI=1S/C26H33N3O6/c1-16(2)15-18-6-8-19(9-7-18)17(3)23(31)28-22(25(33)34)5-4-14-27-26(35)29-24(32)20-10-12-21(30)13-11-20/h6-13,16-17,22,30H,4-5,14-15H2,1-3H3,(H,28,31)(H,33,34)(H2,27,29,32,35)/t17?,22-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 484.244 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H33N3O6 IQYJYOKUXUJGAN-UGNFMNBCSA-N IQYJYOKUXUJGAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212181 CCMSLIB00016212181 67603 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.708607 2.0797 8.0 0.0010070801 484.245 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67603 1 2-(4-isobutylphenyl)propionic-acid_p-hydroxy-benzoic-acid_L-citrulline [CCS=222.5377960205078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 484.244 483.236 1 CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=O)NC(=O)c2ccc(O)cc2)C(=O)O)cc1 InChI=1S/C26H33N3O6/c1-16(2)15-18-6-8-19(9-7-18)17(3)23(31)28-22(25(33)34)5-4-14-27-26(35)29-24(32)20-10-12-21(30)13-11-20/h6-13,16-17,22,30H,4-5,14-15H2,1-3H3,(H,28,31)(H,33,34)(H2,27,29,32,35)/t17?,22-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 484.244 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H33N3O6 IQYJYOKUXUJGAN-UGNFMNBCSA-N IQYJYOKUXUJGAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212181 CCMSLIB00016212181 67809 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.708607 2.0797 8.0 0.0010070801 484.245 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67809 1 2-(4-isobutylphenyl)propionic-acid_p-hydroxy-benzoic-acid_L-citrulline [CCS=222.5377960205078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 484.244 483.236 1 CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=O)NC(=O)c2ccc(O)cc2)C(=O)O)cc1 InChI=1S/C26H33N3O6/c1-16(2)15-18-6-8-19(9-7-18)17(3)23(31)28-22(25(33)34)5-4-14-27-26(35)29-24(32)20-10-12-21(30)13-11-20/h6-13,16-17,22,30H,4-5,14-15H2,1-3H3,(H,28,31)(H,33,34)(H2,27,29,32,35)/t17?,22-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 484.244 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H33N3O6 IQYJYOKUXUJGAN-UGNFMNBCSA-N IQYJYOKUXUJGAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212181 CCMSLIB00016212181 67807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.708607 2.0797 8.0 0.0010070801 484.245 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67807 1 2-(4-isobutylphenyl)propionic-acid_p-hydroxy-benzoic-acid_L-citrulline [CCS=222.5377960205078] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 484.244 483.236 1 CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=O)NC(=O)c2ccc(O)cc2)C(=O)O)cc1 InChI=1S/C26H33N3O6/c1-16(2)15-18-6-8-19(9-7-18)17(3)23(31)28-22(25(33)34)5-4-14-27-26(35)29-24(32)20-10-12-21(30)13-11-20/h6-13,16-17,22,30H,4-5,14-15H2,1-3H3,(H,28,31)(H,33,34)(H2,27,29,32,35)/t17?,22-/m0/s1 1 Positive GNPS-ION-MOBILITY-LIBRARY 484.244 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H33N3O6 IQYJYOKUXUJGAN-UGNFMNBCSA-N IQYJYOKUXUJGAN Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016212181 CCMSLIB00012341037 53547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.708503 2.46645 7.0 0.0010070801 408.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_53547 1 12-Ketolithocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 408.311 390.277 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N 1 Positive MSNLIB-POSITIVE 408.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N CVNYHSDFZXHMMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341037 CCMSLIB00011432562 32412 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.708502 0.0 13.0 0.0 612.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32412 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00006431324 55752 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.708485 16.54206 6.0 0.0079956055 483.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55752 1 (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(pyridin-2-ylmethyl)pentanamide ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 483.35 482.351 1 O=C(NCC1=NC=CC=C1)CCC(C)C2CCC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C InChI=1S/C30H46N2O3/c1-19(7-12-28(35)32-18-21-6-4-5-15-31-21)24-10-11-25-23-9-8-20-16-22(33)13-14-29(20,2)26(23)17-27(34)30(24,25)3/h4-6,15,19-20,22-27,33-34H,7-14,16-18H2,1-3H3,(H,32,35) 1 Positive BMDMS-NP 483.35 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H46N2O3 MQDDJIPAADLFAB-UHFFFAOYSA-N MQDDJIPAADLFAB Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006431324 CCMSLIB00005435515 16324 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.708483 2.34044 15.0 0.0010070801 430.294 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16324 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435515 CCMSLIB00005435823 42575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.708349 1.55455 7.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42575 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 42592 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.708349 1.55455 7.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42592 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 42590 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.708349 1.55455 7.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42590 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 42591 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.708349 1.55455 7.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42591 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 42574 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.708349 1.55455 7.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42574 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 42573 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.708349 1.55455 7.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42573 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 42576 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.708349 1.55455 7.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42576 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00005435823 42593 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.708349 1.55455 7.0 0.0009765625 628.195 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_42593 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein lfnothias M+NH4 628.196 0.0 0 3 Positive GNPS-LIBRARY 628.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823 CCMSLIB00016341888 34433 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.70827 1.88181 11.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_34433 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00016341888 2575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.70827 1.88181 11.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2575 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00016341888 2583 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.70827 1.88181 11.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_2583 1 Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 UVXONMMTVIHITK-ROBHGRARSA-N UVXONMMTVIHITK Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341888 CCMSLIB00003137500 78817 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.70823 2.64399 7.0 0.0009765625 369.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78817 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.352 386.355 1 57885 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 3 Positive GNPS-NIST14-MATCHES 369.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137500 CCMSLIB00016341908 84026 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.70822 1.85824 9.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84026 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 84051 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.70822 1.85824 9.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84051 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 84060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.70822 1.85824 9.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84060 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00006582340 77662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.708185 41.05791 11.0 0.018981934 462.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77662 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582340 CCMSLIB00010109926 20063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.70812 0.0 7.0 0.0 183.065 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_20063 1 SYRINGALDEHYDE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 183.065 0.0 1 COc1cc(C=O)cc(OC)c1O """InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3""" 3 Positive BERKELEY-LAB 183.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N KCDXJAYRVLXPFO Benzenoids Phenols Methoxyphenols Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109926 CCMSLIB00006582429 13092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.707974 0.0 10.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13092 1 Glu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-25(33)30-23(27(36)37)7-9-26(34)35)19-5-6-20-18-15-24(32)22-14-17(31)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 XAOYWKYKYAAHMJ-HUXYLRTPSA-N XAOYWKYKYAAHMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582429 CCMSLIB00006582429 13100 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.707974 0.0 10.0 0.0 522.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13100 1 Glu-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 522.343 521.335 1 C[C@H](CCC(N[C@H](C(O)=O)CCC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H47NO7/c1-16(4-8-25(33)30-23(27(36)37)7-9-26(34)35)19-5-6-20-18-15-24(32)22-14-17(31)10-12-29(22,3)21(18)11-13-28(19,20)2/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18+,19-,20+,21+,22+,23?,24+,28-,29-/m1/s1 2 Positive BILELIB19 522.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO7 XAOYWKYKYAAHMJ-HUXYLRTPSA-N XAOYWKYKYAAHMJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582429 CCMSLIB00012466707 42306 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.707874 0.0 7.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_42306 1 AMINACRINE LC-ESI qTof Crude Libin Xu Dylan H. Ross [M+H]+ 195.092 0.0 1 C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) 3 Positive DMIM-DRUG-METABOLITE-LIBRARY 195.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012466707 CCMSLIB00013640956 76291 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.707853 4.0132 7.0 0.0009918213 247.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76291 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00013640956 76284 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.707853 4.0132 7.0 0.0009918213 247.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_76284 1 3-hydroxypropionyl arginine [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 247.14 246.133 1 N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCO """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1""" """InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-7(15)3-5-14/h6,14H,1-5,10H2,(H,16,17)(H3,11,12,13,15)/t6-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 247.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H18N4O4 CGAVYYJKXZSILN-LURJTMIESA-N CGAVYYJKXZSILN Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013640956 CCMSLIB00006581981 16409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.707836 1.72422 17.0 0.0009765625 566.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16409 1 Citrulline-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 566.38 565.373 1 C[C@H](CCC(N[C@H](C(O)=O)CCCNC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-25(37)33-22(27(38)39)5-4-12-32-28(31)40)19-7-8-20-26-21(15-24(36)30(19,20)3)29(2)11-10-18(34)13-17(29)14-23(26)35/h16-24,26,34-36H,4-15H2,1-3H3,(H,33,37)(H,38,39)(H3,31,32,40)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 2 Positive BILELIB19 566.38 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 RTDQSSMYUXUAHN-PUSGEFJRSA-N RTDQSSMYUXUAHN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581981 CCMSLIB00006112943 78962 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.707829 0.0 10.0 0.0 450.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78962 1 Glycochenodeoxycholic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 450.322 0.0 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 1 Positive BIRMINGHAM-UHPLC-MS-POS 450.322 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112943 CCMSLIB00016341804 51926 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.707766 2.02886 15.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51926 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 51934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.707766 2.02886 15.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51934 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016341804 51947 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.707766 2.02886 15.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51947 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341804 CCMSLIB00016211594 14296 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.707523 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14296 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582283 78416 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.70747 39.68492 11.0 0.018981934 478.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78416 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582283 CCMSLIB00016341807 35373 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.707389 1.88181 11.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35373 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00011432464 33202 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.707278 3.64089 13.0 0.001953125 536.444 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33202 1 Spermidine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 536.442 535.435 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O4/c1-20(7-10-28(38)34-16-6-15-33-14-5-4-13-32)23-8-9-24-29-25(19-27(37)31(23,24)3)30(2)12-11-22(35)17-21(30)18-26(29)36/h20-27,29,33,35-37H,4-19,32H2,1-3H3,(H,34,38)/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 1 Positive BILELIB19 536.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O4 OIULEEMIJSGXHF-WMDVUDLISA-N OIULEEMIJSGXHF Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432464 CCMSLIB00016211594 34187 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.707251 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_34187 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582402 40629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.707243 35.6855 10.0 0.016998291 476.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40629 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582402 CCMSLIB00006582402 40547 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.707243 35.6855 10.0 0.016998291 476.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40547 1 Thr-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO6/c1-15(5-10-24(33)29-25(16(2)30)26(34)35)20-8-9-21-19-7-6-17-13-18(31)11-12-27(17,3)22(19)14-23(32)28(20,21)4/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,25?,27+,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 ILNZVSWWWDJWPL-LPTCVSGPSA-N ILNZVSWWWDJWPL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582402 CCMSLIB00016211987 80084 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.707211 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80084 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00016211987 80555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.707211 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80555 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00016211987 80314 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.707211 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80314 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00016211987 80609 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.707211 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80609 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00016211987 80243 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.707211 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80243 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00016211987 80201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.707211 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80201 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00016211987 80419 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.707211 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80419 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00016211987 80512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.707211 0.0 6.0 0.0 256.202 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_80512 1 formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [CCS=167.44818115234375] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 256.202 255.194 1 C/C=C(\C)C(=O)NCCCNCCCCNC=O InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+ 1 Positive GNPS-ION-MOBILITY-LIBRARY 256.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25N3O2 BAYCRWCMHYWUIW-KGVSQERTSA-N BAYCRWCMHYWUIW Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211987 CCMSLIB00005464728 17819 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.70718 0.0 11.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17819 1 """methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 C[C@@H]([C@H]1CC[C@]2(O)[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-15(5-6-21(28)30-4)18-9-12-25(29)22-19(8-11-24(18,25)3)23(2)10-7-17(26)13-16(23)14-20(22)27/h15-20,22,26-27,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,22+,23+,24-,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 BBQNKFCDPDYHLC-SEYSDJQSSA-N BBQNKFCDPDYHLC Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464728 CCMSLIB00016341890 48463 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.707167 1.84827 8.0 0.0009765625 528.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48463 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00006114412 67522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.706994 0.0 7.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_67522 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00006584829 67968 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.706989 33.43968 13.0 0.016998291 508.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67968 1 Asp-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584829 CCMSLIB00006584829 67965 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.706989 33.43968 13.0 0.016998291 508.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_67965 1 Asp-UDCA ESI qToF Crude Dorrestein Emily Gentry M+H 508.327 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 508.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584829 CCMSLIB00016341815 68551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.706978 29.30414 16.0 0.015014648 512.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68551 1 Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1372 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 XETODCHEWRDFSB-IAAOSCNBSA-N XETODCHEWRDFSB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341815 CCMSLIB00016341815 68539 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.706978 29.30414 16.0 0.015014648 512.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68539 1 Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1372 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 XETODCHEWRDFSB-IAAOSCNBSA-N XETODCHEWRDFSB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341815 CCMSLIB00016341815 68635 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.706978 29.30414 16.0 0.015014648 512.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68635 1 Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1372 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 XETODCHEWRDFSB-IAAOSCNBSA-N XETODCHEWRDFSB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341815 CCMSLIB00016341815 68641 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.706978 29.30414 16.0 0.015014648 512.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68641 1 Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1372 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 XETODCHEWRDFSB-IAAOSCNBSA-N XETODCHEWRDFSB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341815 CCMSLIB00016341815 68629 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.706978 29.30414 16.0 0.015014648 512.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68629 1 Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1372 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 XETODCHEWRDFSB-IAAOSCNBSA-N XETODCHEWRDFSB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341815 CCMSLIB00016341815 68545 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.706978 29.30414 16.0 0.015014648 512.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_68545 1 Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 512.373 511.366 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1372 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 512.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO4 XETODCHEWRDFSB-IAAOSCNBSA-N XETODCHEWRDFSB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341815 CCMSLIB00006356419 63785 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.706957 22.23602 6.0 0.005004883 225.075 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_63785 1 sinapic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 225.08 224.068 1 O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) 1 Positive BMDMS-NP 225.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356419 CCMSLIB00016341908 35335 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.706955 0.0 7.0 0.0 558.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35335 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 35320 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.706955 0.0 7.0 0.0 558.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35320 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 35348 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.706955 0.0 7.0 0.0 558.378 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_35348 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00006584514 16633 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.706948 2.04553 15.0 0.0010070801 492.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16633 1 Thr-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 492.331 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24-,25+,27-,28-/m1/s1 2 Positive BILELIB19 492.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-RIYXUNSGSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584514 CCMSLIB00016211594 357 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.706942 0.0 7.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_357 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00013576350 20486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.706938 0.98701 7.0 0.0009765625 989.419 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_20486 1 Rebaudioside A (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+Na]+ 989.418 966.431 1 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 [M+Na]+ 1 Positive CMMC-FOOD-BIOMARKERS 989.418 UPDATE-SINGLE-ANNOTATED-GOLD Gold C44H70O23 HELXLJCILKEWJH-NCGAPWICSA-N HELXLJCILKEWJH Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576350 CCMSLIB00006584594 13172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.706891 4.12454 8.0 0.0020141602 488.338 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_13172 1 Pro-gMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 488.336 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)[C@H](O)[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-23(32)30-14-4-5-22(30)27(35)36)18-7-8-19-24-20(11-13-28(18,19)2)29(3)12-10-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,4-15H2,1-3H3,(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,28-,29-/m1/s1 2 Positive BILELIB19 488.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 TVPOLIFUNGGLJS-HULNNQTKSA-N TVPOLIFUNGGLJS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584594 CCMSLIB00010138892 35061 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.706685 0.0 10.0 0.0 432.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35061 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 432.311 449.314 1 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1""" GHCZAUBVMUEKKP-GYPHWSFCSA-N 3 Positive MCE-DRUG 432.311 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010138892 CCMSLIB00003137992 5556 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.706682 0.0 7.0 0.0 295.227 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_5556 1 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 295.227 0.0 1 54739309 3 Positive GNPS-NIST14-MATCHES 295.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137992 CCMSLIB00016341908 16689 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.706585 5.35609 12.0 0.0029907227 558.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16689 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 16649 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.706585 5.35609 12.0 0.0029907227 558.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16649 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 16655 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.706585 5.35609 12.0 0.0029907227 558.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_16655 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00003138017 36285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.706412 4.29066 6.0 0.0009918213 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36285 1 Spectral Match to Dodecanedioic acid from NIST14 ESI QQQ Isolated Data from Chris Turck Data deposited by fevargas M+H 231.158 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138017 CCMSLIB00016341964 9177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.706408 0.0 9.0 0.0 507.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9177 1 Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 507.379 506.372 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1210 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-23(27(35)36)5-4-14-30/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-14-4-5-23(30)27(35)36/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 507.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O5 LYEFTVSZVGCECN-PRGAIKFVSA-N LYEFTVSZVGCECN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341964 CCMSLIB00016341964 9107 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.706408 0.0 9.0 0.0 507.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9107 1 Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 507.379 506.372 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1210 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-23(27(35)36)5-4-14-30/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-14-4-5-23(30)27(35)36/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 [M+H]+ 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 507.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H50N2O5 LYEFTVSZVGCECN-PRGAIKFVSA-N LYEFTVSZVGCECN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341964 CCMSLIB00016341896 14039 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.706333 22.683 9.0 0.010986328 484.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14039 1 Aminophenol_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 484.342 483.335 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1633 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H45NO4/c1-18(4-11-27(34)35)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(16-19(29)17-26(28)33)31-20-5-7-22(32)8-6-20/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3,(H,34,35)/t18-,19+,21?,23-,24+,25+,26-,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 484.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO4 VIDHAIQJHYWPOZ-CISRAJJOSA-N VIDHAIQJHYWPOZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341896 CCMSLIB00016341896 14054 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.706333 22.683 9.0 0.010986328 484.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_14054 1 Aminophenol_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 484.342 483.335 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1633 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H45NO4/c1-18(4-11-27(34)35)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(16-19(29)17-26(28)33)31-20-5-7-22(32)8-6-20/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3,(H,34,35)/t18-,19+,21?,23-,24+,25+,26-,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 484.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO4 VIDHAIQJHYWPOZ-CISRAJJOSA-N VIDHAIQJHYWPOZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341896 CCMSLIB00005435514 62665 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.706271 0.0 14.0 0.0 448.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62665 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435514 CCMSLIB00011432534 23512 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.706221 3.62089 15.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23512 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00011432534 23525 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.706221 3.62089 15.0 0.001953125 539.407 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_23525 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 539.405 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 539.405 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432534 CCMSLIB00005464545 35060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.706188 0.0 9.0 0.0 432.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35060 1 GLYCOCHENODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 432.31 449.314 1 16564-43-5 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C """InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)""" 1 Positive GNPS-MSMLS 432.31 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-UHFFFAOYSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464545 CCMSLIB00011432476 9166 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.70612 1.93221 13.0 0.0009765625 505.412 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9166 1 Agmatine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 505.411 504.404 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O3/c1-18(6-9-25(36)32-14-4-5-15-33-27(30)31)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(34)16-19(28)17-24(26)35/h18-24,26,34-35H,4-17H2,1-3H3,(H,32,36)(H4,30,31,33)/t18-,19+,20-,21-,22+,23+,24-,26+,28+,29-/m1/s1 1 Positive BILELIB19 505.411 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O3 FPTHYTPDVJLPTB-QEKNZLCGSA-N FPTHYTPDVJLPTB Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432476 CCMSLIB00006583806 19310 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.706112 3.98586 12.0 0.0020141602 505.329 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19310 1 Asn-CA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 505.327 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 505.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583806 CCMSLIB00005465123 25978 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.706101 2.26952 11.0 0.0009765625 430.296 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25978 1 """((4R)-4-((3R,5S,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 430.295 465.309 1 C[C@H](CCC(NCC(O)=O)=O)[C@H]1CC[C@H]2[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1""" 1 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N ZQYUKJFJPJDMMR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465123 CCMSLIB00012450565 39331 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.70602 0.0 6.0 0.0 314.139 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_39331 1 NCGC00386074-01 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 314.139 313.131 1 COc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1 InChI=1S/C18H19NO4/c1-19(17(20)13-8-4-3-5-9-13)15(18(21)22)12-14-10-6-7-11-16(14)23-2/h3-11,15H,12H2,1-2H3,(H,21,22) CXTFOCGXZKYKEM-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 314.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO4 CXTFOCGXZKYKEM-UHFFFAOYSA-N CXTFOCGXZKYKEM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012450565 CCMSLIB00016340128 73789 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.705946 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_73789 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 52146 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705946 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52146 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 74062 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.705946 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74062 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 51989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705946 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_51989 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 74145 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.705946 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74145 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 52196 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705946 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52196 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00016340128 74285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.705946 3.58676 11.0 0.0009765625 272.27 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_74285 1 Candidate Spermidine-C8:0 (delta mass:126.1041) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 272.269 272.269 0 CCCCCCCC(=O)NCCCNCCCCN InChI=1S/C15H33N3O/c1-2-3-4-5-6-10-15(19)18-14-9-13-17-12-8-7-11-16/h17H,2-14,16H2,1H3,(H,18,19) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 272.269 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H33N3O BFRZORCDZOSWOK-UHFFFAOYSA-N BFRZORCDZOSWOK Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340128 CCMSLIB00006584307 41748 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.705907 0.0 10.0 0.0 454.332 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41748 1 Pro-DCA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 454.332 489.345 1 C[C@H](CCC(N1CCCC1C(O)=O)=O)[C@H]2CC[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO5/c1-17(6-11-26(33)30-14-4-5-24(30)27(34)35)21-9-10-22-20-8-7-18-15-19(31)12-13-28(18,2)23(20)16-25(32)29(21,22)3/h17-25,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 454.332 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 BHWXBRBFQBOUAF-AHCXIMKTSA-N BHWXBRBFQBOUAF Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584307 CCMSLIB00005464788 17359 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.705888 2.71262 9.0 0.0010070801 371.257 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_17359 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.258 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 371.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464788 CCMSLIB00016341882 87607 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.705884 3.54994 11.0 0.0020141602 567.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87607 1 Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 567.378 566.372 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 567.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O5 KHRZYOQRUPMTIU-GTTZVDMDSA-N KHRZYOQRUPMTIU Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341882 CCMSLIB00006582109 37139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.705856 3.96974 11.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37139 1 Ornithine-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-11-26(34)31-24(27(35)36)5-4-14-30)21-9-10-22-20-8-7-18-15-19(32)12-13-28(18,2)23(20)16-25(33)29(21,22)3/h17-25,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 JIFCZFANTRUDJZ-LSFYHZGBSA-N JIFCZFANTRUDJZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582109 CCMSLIB00006582109 37072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.705856 3.96974 11.0 0.0020141602 507.381 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37072 1 Ornithine-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.379 506.372 1 C[C@H](CCC(N[C@H](C(O)=O)CCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H50N2O5/c1-17(6-11-26(34)31-24(27(35)36)5-4-14-30)21-9-10-22-20-8-7-18-15-19(32)12-13-28(18,2)23(20)16-25(33)29(21,22)3/h17-25,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18-,19-,20+,21-,22+,23+,24?,25+,28+,29-/m1/s1 2 Positive BILELIB19 507.379 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H50N2O5 JIFCZFANTRUDJZ-LSFYHZGBSA-N JIFCZFANTRUDJZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582109 CCMSLIB00013641177 68246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.705814 0.0 7.0 0.0 336.228 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68246 1 3-hydroxylauroyl histidine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 336.228 353.231 1 CCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O """InChI=1S/C18H31N3O4/c1-2-3-4-5-6-7-8-9-15(22)11-17(23)21-16(18(24)25)10-14-12-19-13-20-14/h12-13,15-16,22H,2-11H2,1H3,(H,19,20)(H,21,23)(H,24,25)/t15?,16-/m0/s1""" """InChI=1S/C18H31N3O4/c1-2-3-4-5-6-7-8-9-15(22)11-17(23)21-16(18(24)25)10-14-12-19-13-20-14/h12-13,15-16,22H,2-11H2,1H3,(H,19,20)(H,21,23)(H,24,25)/t15?,16-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 336.228 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N3O4 SAZDBJSDHXMQHM-LYKKTTPLSA-N SAZDBJSDHXMQHM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641177 CCMSLIB00013641177 68270 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.705814 0.0 7.0 0.0 336.228 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_68270 1 3-hydroxylauroyl histidine [M+H-H2O]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H-H2O]+ 336.228 353.231 1 CCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O """InChI=1S/C18H31N3O4/c1-2-3-4-5-6-7-8-9-15(22)11-17(23)21-16(18(24)25)10-14-12-19-13-20-14/h12-13,15-16,22H,2-11H2,1H3,(H,19,20)(H,21,23)(H,24,25)/t15?,16-/m0/s1""" """InChI=1S/C18H31N3O4/c1-2-3-4-5-6-7-8-9-15(22)11-17(23)21-16(18(24)25)10-14-12-19-13-20-14/h12-13,15-16,22H,2-11H2,1H3,(H,19,20)(H,21,23)(H,24,25)/t15?,16-/m0/s1 [M+H-H2O]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 336.228 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N3O4 SAZDBJSDHXMQHM-LYKKTTPLSA-N SAZDBJSDHXMQHM Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641177 CCMSLIB00005465390 5999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.705775 0.0 12.0 0.0 445.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_5999 1 """methyl (6R)-2-(hydroxymethyl)-6-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 445.331 480.345 1 [H][C@@]12[C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCCC(CO)C(OC)=O)C """InChI=1S/C28H48O6/c1-16(6-5-7-17(15-29)26(33)34-4)20-8-9-21-25-22(14-24(32)28(20,21)3)27(2)11-10-19(30)12-18(27)13-23(25)31/h16-25,29-32H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 445.331 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H48O6 DNRPEPTUACADRG-MXZLOEIUSA-N DNRPEPTUACADRG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465390 CCMSLIB00005465390 6053 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.705775 0.0 12.0 0.0 445.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6053 1 """methyl (6R)-2-(hydroxymethyl)-6-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 445.331 480.345 1 [H][C@@]12[C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCCC(CO)C(OC)=O)C """InChI=1S/C28H48O6/c1-16(6-5-7-17(15-29)26(33)34-4)20-8-9-21-25-22(14-24(32)28(20,21)3)27(2)11-10-19(30)12-18(27)13-23(25)31/h16-25,29-32H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 445.331 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H48O6 DNRPEPTUACADRG-MXZLOEIUSA-N DNRPEPTUACADRG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465390 CCMSLIB00005465390 6185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.705775 0.0 12.0 0.0 445.331 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_6185 1 """methyl (6R)-2-(hydroxymethyl)-6-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 445.331 480.345 1 [H][C@@]12[C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCCC(CO)C(OC)=O)C """InChI=1S/C28H48O6/c1-16(6-5-7-17(15-29)26(33)34-4)20-8-9-21-25-22(14-24(32)28(20,21)3)27(2)11-10-19(30)12-18(27)13-23(25)31/h16-25,29-32H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 445.331 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H48O6 DNRPEPTUACADRG-MXZLOEIUSA-N DNRPEPTUACADRG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465390 CCMSLIB00011434814 52890 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.70575 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52890 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 52905 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.70575 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52905 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 52673 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.70575 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_52673 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 36429 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.70575 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36429 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 36451 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.70575 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36451 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00011434814 36063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.70575 3.22117 7.0 0.0009765625 303.171 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_36063 1 Trp-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 303.17 302.163 1 CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 303.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22N2O3 WGULEHVHZKWGHZ-UHFFFAOYSA-N WGULEHVHZKWGHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434814 CCMSLIB00005435537 55993 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.705713 0.0 8.0 0.0 414.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55993 1 glycoursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 414.3 449.314 1 64480-66-6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435537 CCMSLIB00000849005 15554 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15554 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14452 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14452 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14193 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14193 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14358 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14358 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15363 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15250 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15250 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14063 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14112 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14112 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14907 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14749 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14718 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14138 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14138 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14440 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14440 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15215 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15215 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14248 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14248 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15185 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15185 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14938 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15139 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15139 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15060 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14738 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14829 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14829 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15575 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15575 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 13848 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13848 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15642 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15642 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15045 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 14222 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_14222 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 15627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_15627 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00000849005 13934 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.705671 13.67491 8.0 0.008056641 589.147 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_13934 1 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 589.155 588.148 1 O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@H]1O InChI=1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 589.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H28O14 YPFUHFNAEWURDN-ZKPBLSLZSA-N YPFUHFNAEWURDN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849005 CCMSLIB00011432769 62675 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.705666 2.26661 12.0 0.0010070801 444.312 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62675 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432769 CCMSLIB00006582674 79823 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.705657 2.06658 11.0 0.0010070801 487.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79823 1 Asn-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 487.317 522.331 1 C[C@H](CCC(N[C@@H](CC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-22(33)30-20(26(36)37)13-21(29)32)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(31)12-19(28)24(34)25(23)35/h14-20,23-25,31,34-35H,4-13H2,1-3H3,(H2,29,32)(H,30,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20?,23+,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 487.317 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 JVDVCLCRKQQOHZ-PYAHDWKPSA-N JVDVCLCRKQQOHZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582674 CCMSLIB00005465339 41831 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.705602 0.0 13.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41831 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00006114412 57731 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.705541 0.0 8.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_57731 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005465832 65509 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.705512 2.40949 11.0 0.0009765625 405.3 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_65509 1 """methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 405.299 422.303 1 C[C@@H]([C@H]1C[C@H](O)[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(OC)=O """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 405.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-AKFBEHFKSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465832 CCMSLIB00010140285 48287 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.705482 0.0 6.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_48287 1 9-AMINOACRIDINE ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 """InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)""" XJGFWWJLMVZSIG-UHFFFAOYSA-N 3 Positive MCE-DRUG 195.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140285 CCMSLIB00006582059 72471 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.705462 41.05791 11.0 0.018981934 462.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_72471 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582059 CCMSLIB00012866309 80172 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.705138 0.0 6.0 0.0 212.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_80172 1 1417985-23-9 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 212.128 211.121 1 O=C(O)C1CCCN1C(=O)C1CCCC1 InChI=1S/C11H17NO3/c13-10(8-4-1-2-5-8)12-7-3-6-9(12)11(14)15/h8-9H,1-7H2,(H,14,15) AJEBWVIODHBWMC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 212.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H17NO3 AJEBWVIODHBWMC-UHFFFAOYSA-N AJEBWVIODHBWMC Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012866309 CCMSLIB00012866309 18658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.705138 0.0 6.0 0.0 212.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18658 1 1417985-23-9 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 212.128 211.121 1 O=C(O)C1CCCN1C(=O)C1CCCC1 InChI=1S/C11H17NO3/c13-10(8-4-1-2-5-8)12-7-3-6-9(12)11(14)15/h8-9H,1-7H2,(H,14,15) AJEBWVIODHBWMC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 212.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H17NO3 AJEBWVIODHBWMC-UHFFFAOYSA-N AJEBWVIODHBWMC Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012866309 CCMSLIB00012866309 18749 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.705138 0.0 6.0 0.0 212.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18749 1 1417985-23-9 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 212.128 211.121 1 O=C(O)C1CCCN1C(=O)C1CCCC1 InChI=1S/C11H17NO3/c13-10(8-4-1-2-5-8)12-7-3-6-9(12)11(14)15/h8-9H,1-7H2,(H,14,15) AJEBWVIODHBWMC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 212.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H17NO3 AJEBWVIODHBWMC-UHFFFAOYSA-N AJEBWVIODHBWMC Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012866309 CCMSLIB00012866309 18276 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.705138 0.0 6.0 0.0 212.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18276 1 1417985-23-9 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 212.128 211.121 1 O=C(O)C1CCCN1C(=O)C1CCCC1 InChI=1S/C11H17NO3/c13-10(8-4-1-2-5-8)12-7-3-6-9(12)11(14)15/h8-9H,1-7H2,(H,14,15) AJEBWVIODHBWMC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 212.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H17NO3 AJEBWVIODHBWMC-UHFFFAOYSA-N AJEBWVIODHBWMC Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012866309 CCMSLIB00012866309 18332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.705138 0.0 6.0 0.0 212.128 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_18332 1 1417985-23-9 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 212.128 211.121 1 O=C(O)C1CCCN1C(=O)C1CCCC1 InChI=1S/C11H17NO3/c13-10(8-4-1-2-5-8)12-7-3-6-9(12)11(14)15/h8-9H,1-7H2,(H,14,15) AJEBWVIODHBWMC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 212.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H17NO3 AJEBWVIODHBWMC-UHFFFAOYSA-N AJEBWVIODHBWMC Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012866309 CCMSLIB00011432770 8294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.705048 2.02486 19.0 0.0010070801 497.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_8294 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 497.359 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 497.359 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432770 CCMSLIB00006582459 37097 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.705041 6.2786 10.0 0.0029907227 476.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_37097 1 Thr-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 476.336 493.34 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO6/c1-15(5-8-24(33)29-25(16(2)30)26(34)35)19-6-7-20-18-14-23(32)22-13-17(31)9-11-28(22,4)21(18)10-12-27(19,20)3/h15-23,25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17-,18+,19-,20+,21+,22+,23+,25?,27-,28-/m1/s1 2 Positive BILELIB19 476.336 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO6 DIPFIEWKTZWRRS-AEUJFUGESA-N DIPFIEWKTZWRRS Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582459 CCMSLIB00005464788 28507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.704996 0.0 9.0 0.0 371.258 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28507 1 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 371.258 406.272 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)C(C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)=O)CCC(O)=O """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 371.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-MTUXEBOFSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464788 CCMSLIB00011432562 31540 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.704986 0.0 9.0 0.0 612.401 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31540 1 Trp-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 612.401 594.367 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC2=C1C=CC=C2)=O)[C@H]3CC[C@@]4([H])[C@]5([H])[C@H](O)C[C@]6([H])C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21+,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 1 Positive BILELIB19 612.401 UPDATE-SINGLE-ANNOTATED-GOLD Gold C35H50N2O6 UXWZMQPNSYWAHX-DMELVVMMSA-N UXWZMQPNSYWAHX Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432562 CCMSLIB00012355496 674 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.704934 2.04553 7.0 0.0010070801 492.333 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_674 1 alpha-2,3-sialyltransferase-IN-1 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 492.332 491.325 1 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C28H45NO6/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(35-26(34)23(29)15-25(32)33)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23H,4-15,29H2,1-3H3,(H,30,31)(H,32,33)/t16-,17-,18-,19+,20-,21+,22+,23-,27+,28-/m1/s1 NUUCRVJEHQBAKP-GCHQISOYSA-N 1 Positive MSNLIB-POSITIVE 492.332 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H45NO6 NUUCRVJEHQBAKP-GCHQISOYSA-N NUUCRVJEHQBAKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012355496 CCMSLIB00006582678 77 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.704922 5.28042 12.0 0.0029907227 566.383 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_77 1 Citrulline-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 566.38 565.373 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H52N4O6/c1-16(6-9-23(36)34-22(27(39)40)5-4-14-33-28(31)32)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(35)15-21(30)25(37)26(24)38/h16-22,24-26,35,37-38H,4-15H2,1-3H3,(H,34,36)(H,39,40)(H4,31,32,33)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,29-,30-/m1/s1 2 Positive BILELIB19 566.38 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-AWUCLGPRSA-N DEGZERHELDWHIJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582678 CCMSLIB00005435514 32353 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.704885 2.24641 11.0 0.0010070801 448.307 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32353 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1 475-31-0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N RFDAIACWWDREDC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435514 CCMSLIB00016346805 54807 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.70488 0.0 7.0 0.0 339.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_54807 1 2-phenylglycine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 339.134 338.127 1 Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:4639 O=C(O)C(Cc1c[nH]c2ccccc12)NC(C(=O)O)c1ccccc1 InChI=1S/C19H18N2O4/c22-18(23)16(10-13-11-20-15-9-5-4-8-14(13)15)21-17(19(24)25)12-6-2-1-3-7-12/h1-9,11,16-17,20-21H,10H2,(H,22,23)(H,24,25) 1 Positive GNPS-ALKYLAMINES-LIBRARY 339.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H18N2O4 FUJPYBRDQUADLA-UHFFFAOYSA-N FUJPYBRDQUADLA Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016346805 CCMSLIB00016343219 36247 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.704822 0.0 6.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36247 1 Tryptophan_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 291.134 290.127 1 alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1588 CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O InChI=1S/C15H18N2O4/c1-2-11(14(18)19)17-13(15(20)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16-17H,2,7H2,1H3,(H,18,19)(H,20,21) 1 Positive GNPS-ALKYLAMINES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 JRVLFNOXEUVYBZ-UHFFFAOYSA-N JRVLFNOXEUVYBZ Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343219 CCMSLIB00016343219 36327 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.704822 0.0 6.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_36327 1 Tryptophan_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 291.134 290.127 1 alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1588 CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O InChI=1S/C15H18N2O4/c1-2-11(14(18)19)17-13(15(20)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16-17H,2,7H2,1H3,(H,18,19)(H,20,21) 1 Positive GNPS-ALKYLAMINES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 JRVLFNOXEUVYBZ-UHFFFAOYSA-N JRVLFNOXEUVYBZ Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343219 CCMSLIB00016343219 81704 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.704822 0.0 6.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81704 1 Tryptophan_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 291.134 290.127 1 alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1588 CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O InChI=1S/C15H18N2O4/c1-2-11(14(18)19)17-13(15(20)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16-17H,2,7H2,1H3,(H,18,19)(H,20,21) 1 Positive GNPS-ALKYLAMINES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 JRVLFNOXEUVYBZ-UHFFFAOYSA-N JRVLFNOXEUVYBZ Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343219 CCMSLIB00016343219 87908 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.704822 0.0 6.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87908 1 Tryptophan_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 291.134 290.127 1 alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1588 CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O InChI=1S/C15H18N2O4/c1-2-11(14(18)19)17-13(15(20)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16-17H,2,7H2,1H3,(H,18,19)(H,20,21) 1 Positive GNPS-ALKYLAMINES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 JRVLFNOXEUVYBZ-UHFFFAOYSA-N JRVLFNOXEUVYBZ Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343219 CCMSLIB00016343219 87825 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.704822 0.0 6.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_87825 1 Tryptophan_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 291.134 290.127 1 alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1588 CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O InChI=1S/C15H18N2O4/c1-2-11(14(18)19)17-13(15(20)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16-17H,2,7H2,1H3,(H,18,19)(H,20,21) 1 Positive GNPS-ALKYLAMINES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 JRVLFNOXEUVYBZ-UHFFFAOYSA-N JRVLFNOXEUVYBZ Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343219 CCMSLIB00016343219 81311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.704822 0.0 6.0 0.0 291.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_81311 1 Tryptophan_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 291.134 290.127 1 alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1588 CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O InChI=1S/C15H18N2O4/c1-2-11(14(18)19)17-13(15(20)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16-17H,2,7H2,1H3,(H,18,19)(H,20,21) 1 Positive GNPS-ALKYLAMINES-LIBRARY 291.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H18N2O4 JRVLFNOXEUVYBZ-UHFFFAOYSA-N JRVLFNOXEUVYBZ Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016343219 CCMSLIB00013015818 52184 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.704785 0.0 6.0 0.0 195.092 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52184 1 9-AMINOACRIDINE ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 195.092 194.084 1 Nc1c2ccccc2nc2ccccc12 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) XJGFWWJLMVZSIG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 195.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H10N2 XJGFWWJLMVZSIG-UHFFFAOYSA-N XJGFWWJLMVZSIG Anthranilic acid alkaloids Acridone alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013015818 CCMSLIB00016341890 62764 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.70474 1.84827 9.0 0.0009765625 528.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62764 1 Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 528.367 527.361 1 3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 528.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO5 AXZNHVHGGMTCTO-FNRGVTBASA-N AXZNHVHGGMTCTO Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341890 CCMSLIB00011432461 38063 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.704702 4.01734 15.0 0.0020141602 501.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_38063 1 Putrescine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+Na 501.366 478.377 1 NCCCCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O InChI=1S/C28H50N2O4/c1-17(6-9-25(34)30-13-5-4-12-29)20-7-8-21-26-22(16-24(33)28(20,21)3)27(2)11-10-19(31)14-18(27)15-23(26)32/h17-24,26,31-33H,4-16,29H2,1-3H3,(H,30,34)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1 1 Positive BILELIB19 501.366 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H50N2O4 SZKVZPPSEIKKIU-SREHDYERSA-N SZKVZPPSEIKKIU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432461 CCMSLIB00011432509 84363 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.704632 1.64543 9.0 0.0009765625 593.501 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84363 1 Spermine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 593.5 592.493 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCNCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C34H64N4O4/c1-23(8-11-31(42)38-19-7-18-37-16-5-4-15-36-17-6-14-35)26-9-10-27-32-28(22-30(41)34(26,27)3)33(2)13-12-25(39)20-24(33)21-29(32)40/h23-30,32,36-37,39-41H,4-22,35H2,1-3H3,(H,38,42)/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1 1 Positive BILELIB19 593.5 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H64N4O4 JHAKPTKJVBYAMO-ISMULCGLSA-N JHAKPTKJVBYAMO Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432509 CCMSLIB00016341896 77660 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.704606 24.76227 11.0 0.011993408 484.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77660 1 Aminophenol_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 484.342 483.335 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1633 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H45NO4/c1-18(4-11-27(34)35)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(16-19(29)17-26(28)33)31-20-5-7-22(32)8-6-20/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3,(H,34,35)/t18-,19+,21?,23-,24+,25+,26-,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 484.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO4 VIDHAIQJHYWPOZ-CISRAJJOSA-N VIDHAIQJHYWPOZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341896 CCMSLIB00016341896 77735 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.704606 24.76227 11.0 0.011993408 484.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77735 1 Aminophenol_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 484.342 483.335 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1633 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H45NO4/c1-18(4-11-27(34)35)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(16-19(29)17-26(28)33)31-20-5-7-22(32)8-6-20/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3,(H,34,35)/t18-,19+,21?,23-,24+,25+,26-,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 484.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO4 VIDHAIQJHYWPOZ-CISRAJJOSA-N VIDHAIQJHYWPOZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341896 CCMSLIB00016341807 77360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.704578 1.88181 8.0 0.0010375977 551.385 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77360 1 Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 551.384 550.377 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 551.384 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O4 QZVXBFYVAHNECR-WEXWHZJESA-N QZVXBFYVAHNECR Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341807 CCMSLIB00011432533 22096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.704518 0.0 9.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22096 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432533 CCMSLIB00011432533 22082 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.704518 0.0 9.0 0.0 486.358 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22082 1 Ile-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 486.358 521.372 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16?,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 1 Positive BILELIB19 486.358 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H51NO6 FEXHCONWLZMXHC-BAZJILFTSA-N FEXHCONWLZMXHC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432533 CCMSLIB00006582059 40564 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.704505 41.05791 10.0 0.018981934 462.34 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_40564 1 Ser-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-OCOZSEOVSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582059 CCMSLIB00005464744 25414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.704432 0.0 12.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25414 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464744 CCMSLIB00005464744 25480 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.704432 0.0 12.0 0.0 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25480 1 """(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 357.279 392.293 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1""" 1 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 BASPEALOGWANGT-ZGCQFCDISA-N BASPEALOGWANGT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464744 CCMSLIB00016211594 72543 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.704414 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_72543 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582565 77849 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.70431 2.1232 12.0 0.0010070801 474.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77849 1 Thr-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 474.321 509.335 1 C[C@H](CCC(N[C@@H](C(C)O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15?,16-,17-,18+,19+,20+,22+,23?,24+,25+,27-,28-/m1/s1 2 Positive BILELIB19 474.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 GPAKQPYYBQJQGJ-LAGLHGKPSA-N GPAKQPYYBQJQGJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582565 CCMSLIB00003138017 31681 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.7043 4.29066 6.0 0.0009918213 231.159 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31681 1 Spectral Match to Dodecanedioic acid from NIST14 ESI QQQ Isolated Data from Chris Turck Data deposited by fevargas M+H 231.158 230.152 1 693232 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) 3 Positive GNPS-NIST14-MATCHES 231.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N TVIDDXQYHWJXFK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138017 CCMSLIB00006584237 83861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.704142 0.0 14.0 0.0 507.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83861 1 Asn-DCA ESI qToF Crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-9-25(34)30-22(26(35)36)14-24(29)33)19-7-8-20-18-6-5-16-12-17(31)10-11-27(16,2)21(18)13-23(32)28(19,20)3/h15-23,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22?,23+,27+,28-/m1/s1 2 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 KRBJOAIDSTYRMG-NNXRQJHTSA-N KRBJOAIDSTYRMG Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584237 CCMSLIB00005738623 46403 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.704054 0.0 9.0 0.0 279.232 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_46403 1 Massbank:RP030402 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1 463-40-1 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- 3 Positive MASSBANK 279.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O2 DTOSIQBPPRVQHS-PDBXOOCHSA-N DTOSIQBPPRVQHS Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738623 CCMSLIB00010113456 66615 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.703999 0.0 7.0 0.0 271.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66615 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00013641512 11179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11179 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10861 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10861 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11126 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10970 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10970 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11229 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11229 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11177 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11177 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10938 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10938 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10894 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10894 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10911 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10911 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11182 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11182 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11154 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11154 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10840 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10840 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10362 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10362 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10869 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10869 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10836 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10836 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10808 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10808 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10793 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10793 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10767 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10767 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10765 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10765 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10727 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10727 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10928 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10928 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11201 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11201 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10606 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10606 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10838 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10838 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10940 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10940 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10685 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10396 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10396 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11155 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11155 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11165 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10986 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10986 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10718 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10624 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10624 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11065 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11065 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10381 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10381 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11079 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11079 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11060 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11060 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11022 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11022 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11116 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11116 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10913 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10913 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11135 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11135 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10388 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10388 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10499 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10499 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10500 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10500 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10501 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10501 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10511 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10511 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10551 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10551 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 11104 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_11104 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10584 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10555 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10555 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00013641512 10638 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.703998 3.08855 7.0 0.0009765625 316.187 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_10638 1 3-hydroxynonanoyl tyramine [M+Na]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+Na]+ 316.188 293.199 1 CCCCCCC(O)CC(=O)NCCc1ccc(O)cc1 """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21)""" """InChI=1S/C17H27NO3/c1-2-3-4-5-6-16(20)13-17(21)18-12-11-14-7-9-15(19)10-8-14/h7-10,16,19-20H,2-6,11-13H2,1H3,(H,18,21) [M+Na]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 316.188 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 ZWLNBYKGZSLHAT-UHFFFAOYSA-N ZWLNBYKGZSLHAT mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641512 CCMSLIB00016211594 38584 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.703817 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_38584 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006114412 32292 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.703699 0.0 7.0 0.0 245.175 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_32292 1 Brassylic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 245.175 0.0 1 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) 1 Positive BIRMINGHAM-UHPLC-MS-POS 245.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N DXNCZXXFRKPEPY Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114412 CCMSLIB00005731255 29866 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.70365 0.0 8.0 0.0 281.247 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_29866 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1 60-33-3 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- 3 Positive MASSBANK 281.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731255 CCMSLIB00006582629 33214 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.703587 1.6598 8.0 0.0009765625 588.363 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_33214 1 Citrulline-gMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 588.362 565.373 1 C[C@H](CCC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C30H51N3O7/c1-16(6-9-23(35)33-22(27(38)39)5-4-14-32-28(31)40)18-7-8-19-24-20(11-13-29(18,19)2)30(3)12-10-17(34)15-21(30)25(36)26(24)37/h16-22,24-26,34,36-37H,4-15H2,1-3H3,(H,33,35)(H,38,39)(H3,31,32,40)/t16-,17-,18-,19+,20+,21+,22?,24+,25-,26+,29-,30-/m1/s1 2 Positive BILELIB19 588.362 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51N3O7 DEGZERHELDWHIJ-UPLFVSOVSA-N DEGZERHELDWHIJ Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582629 CCMSLIB00016357566 43667 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.703577 3.76205 7.0 0.0020141602 535.391 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_43667 1 Serotonin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 535.389 534.382 1 Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1553 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O3/c1-21(4-11-32(38)39)28-8-9-29-26-7-5-23-18-24(12-15-33(23,2)30(26)13-16-34(28,29)3)35-17-14-22-20-36-31-10-6-25(37)19-27(22)31/h6,10,19-21,23-24,26,28-30,35-37H,4-5,7-9,11-18H2,1-3H3,(H,38,39)/t21-,23-,24?,26+,28-,29+,30+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 535.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O3 VBZKPYODEYOBFM-JQCQZCKOSA-N VBZKPYODEYOBFM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016357566 CCMSLIB00016341908 52126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.703568 1.85824 10.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52126 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 52072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.703568 1.85824 10.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52072 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 52096 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.703568 1.85824 10.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_52096 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00005465339 54236 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.703528 0.0 13.0 0.0 387.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54236 1 """methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 387.289 422.303 1 [H][C@@]12[C@H](O)C[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@]2([C@H](O)C[C@@H]4[C@@H](CCC(OC)=O)C)[H] """InChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,22+,23+,24+,25-/m1/s1""" 1 Positive BILELIB19 387.289 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H42O5 GNGSNCPQCZJNBI-VAYFVJFHSA-N GNGSNCPQCZJNBI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465339 CCMSLIB00006582250 35255 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.703504 1.86603 12.0 0.0009765625 523.339 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35255 1 Asn-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 523.338 522.331 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 523.338 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O7 HKYRAGBVPCSLII-BPKLFREESA-N HKYRAGBVPCSLII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582250 CCMSLIB00006582421 35826 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.703413 1.98501 11.0 0.0010070801 507.344 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35826 1 Asn-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 507.343 506.336 1 C[C@H](CCC(N[C@H](C(O)=O)CC(N)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C28H46N2O6/c1-15(4-7-25(34)30-22(26(35)36)14-24(29)33)18-5-6-19-17-13-23(32)21-12-16(31)8-10-28(21,3)20(17)9-11-27(18,19)2/h15-23,31-32H,4-14H2,1-3H3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,27-,28-/m1/s1 2 Positive BILELIB19 507.343 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H46N2O6 XQJIILAERQSYBD-BPSWRIOVSA-N XQJIILAERQSYBD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582421 CCMSLIB00010010885 48724 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.703379 0.0 7.0 0.0 312.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_48724 1 Gly-C16:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.253 311.246 1 O=C(NCC(O)=O)CCCCCCCC=CCCCCCC InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h7-8H,2-6,9-16H2,1H3,(H,19,20)(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.253 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H33NO3 YWPIANMBCWTPEE-UHFFFAOYSA-N YWPIANMBCWTPEE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010885 CCMSLIB00006582294 27029 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.703358 1.98103 12.0 0.0010070801 508.364 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_27029 1 Val-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 508.363 507.356 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1 2 Positive BILELIB19 508.363 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6 WVFDPCYTNIXGHI-MWZFBFEJSA-N WVFDPCYTNIXGHI Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582294 CCMSLIB00011432700 30999 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.703252 0.0 13.0 0.0 541.367 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_30999 1 Met-HDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 541.367 523.333 1 C[C@H](CCC(N[C@H](C(O)=O)CCSC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO5S/c1-17(5-8-26(33)30-24(27(34)35)11-14-36-4)20-6-7-21-19-16-25(32)23-15-18(31)9-12-29(23,3)22(19)10-13-28(20,21)2/h17-25,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,24+,25+,28-,29-/m1/s1 1 Positive BILELIB19 541.367 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5S HZENJHBNWVGDNH-BYCFKNDHSA-N HZENJHBNWVGDNH Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432700 CCMSLIB00005435537 69953 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.703222 2.4308 8.0 0.0010070801 414.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69953 1 glycoursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 414.3 449.314 1 64480-66-6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1 1 Positive BILELIB19 414.3 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435537 CCMSLIB00011432475 83870 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.703087 1.87639 19.0 0.0009765625 520.448 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_83870 1 Spermidine-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+H 520.447 519.44 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCCCNCCCCN)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C31H57N3O3/c1-21(7-10-28(37)34-18-6-17-33-16-5-4-15-32)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(35)19-22(30)20-27(29)36/h21-27,29,33,35-36H,4-20,32H2,1-3H3,(H,34,37)/t21-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 1 Positive BILELIB19 520.447 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H57N3O3 BWVYUUZBZCHEKX-QRGURNCMSA-N BWVYUUZBZCHEKX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pseudoalkaloids|Ornithine alkaloids Polyamines|Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432475 CCMSLIB00006582560 54976 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.703026 40.27388 16.0 0.019989014 496.347 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_54976 1 Ser-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 496.327 495.32 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 496.327 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-ZMEXJDIVSA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582560 CCMSLIB00010109887 28059 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.702981 2.49697 12.0 0.0010070801 403.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_28059 1 """ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 403.321 0.0 1 CCOC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1""" 3 Positive BERKELEY-LAB 403.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H44O4 ZFVNCIMEWULGEX-UHFFFAOYSA-N ZFVNCIMEWULGEX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010109887 CCMSLIB00005465702 79486 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.702935 0.0 11.0 0.0 389.269 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_79486 1 """(R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-2H2O+H 389.269 424.283 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@@H](O)[C@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O """InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O6 COCMFMBNEAMQMA-FOKRCTQASA-N COCMFMBNEAMQMA Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465702 CCMSLIB00006582317 41718 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.702592 3.64659 6.0 0.0020141602 552.343 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41718 1 His-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+Na 552.341 529.352 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CNC=N1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 2 Positive BILELIB19 552.341 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H47N3O5 XTVWUFJAQMCVQZ-VVQFJYCUSA-N XTVWUFJAQMCVQZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582317 CCMSLIB00016341802 51925 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.702455 2.02886 8.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51925 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1499 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341802 CCMSLIB00016341802 51946 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.702455 2.02886 8.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51946 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1499 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341802 CCMSLIB00016341802 51933 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.702455 2.02886 8.0 0.0010070801 496.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_51933 1 Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 496.378 495.371 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1499 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 496.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H49NO3 IMOWNYVWOFQGFZ-XSEPIMDNSA-N IMOWNYVWOFQGFZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341802 CCMSLIB00003138683 8045 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.702426 2.62718 6.0 0.0010070801 383.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8045 1 Spectral Match to Cholesta-4,6-dien-3-one from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 383.331 0.0 1 566938 3 Positive GNPS-NIST14-MATCHES 383.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138683 CCMSLIB00003138683 7990 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.702426 2.62718 6.0 0.0010070801 383.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7990 1 Spectral Match to Cholesta-4,6-dien-3-one from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 383.331 0.0 1 566938 3 Positive GNPS-NIST14-MATCHES 383.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138683 CCMSLIB00003138683 8126 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.702426 2.62718 6.0 0.0010070801 383.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8126 1 Spectral Match to Cholesta-4,6-dien-3-one from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 383.331 0.0 1 566938 3 Positive GNPS-NIST14-MATCHES 383.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138683 CCMSLIB00003138683 8072 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.702426 2.62718 6.0 0.0010070801 383.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8072 1 Spectral Match to Cholesta-4,6-dien-3-one from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 383.331 0.0 1 566938 3 Positive GNPS-NIST14-MATCHES 383.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138683 CCMSLIB00003138683 8046 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.702426 2.62718 6.0 0.0010070801 383.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_8046 1 Spectral Match to Cholesta-4,6-dien-3-one from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 383.331 0.0 1 566938 3 Positive GNPS-NIST14-MATCHES 383.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138683 CCMSLIB00003138683 7989 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.702426 2.62718 6.0 0.0010070801 383.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_7989 1 Spectral Match to Cholesta-4,6-dien-3-one from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 383.331 0.0 1 566938 3 Positive GNPS-NIST14-MATCHES 383.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138683 CCMSLIB00011432541 19285 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.702397 1.88025 13.0 0.0009765625 519.38 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19285 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 519.379 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 519.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432541 CCMSLIB00016341812 83312 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.702363 1.82403 8.0 0.0009765625 535.389 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83312 1 Tryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 535.388 534.382 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1508 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O3/c1-21(8-11-31(38)39)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-30(32)37)35-17-14-22-20-36-29-7-5-4-6-25(22)29/h4-7,20-21,23-24,26-28,30,32,35-37H,8-19H2,1-3H3,(H,38,39)/t21-,23+,24?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 535.388 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O3 RTMDAGNQLZXLOG-WTNCGTJQSA-N RTMDAGNQLZXLOG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341812 CCMSLIB00006399961 70907 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.702313 0.0 8.0 0.0 416.35 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70907 1 tomatidine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 416.35 415.345 1 OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5OC6(NCC(C)CC6)C(C)C54)C1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3 1 Positive BMDMS-NP 416.35 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N XYNPYHXGMWJBLV Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006399961 CCMSLIB00005465755 32341 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.702265 0.0 12.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_32341 1 """(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 391.284 408.288 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UXWVVXDJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465755 CCMSLIB00006582562 25973 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.702262 0.0 13.0 0.0 460.306 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25973 1 Ser-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 460.306 495.32 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 460.306 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-ZMEXJDIVSA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582562 CCMSLIB00000005525 66783 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.70212 0.0 6.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66783 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 0.0 1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005525 CCMSLIB00000005525 66687 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.70212 0.0 6.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66687 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 0.0 1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005525 CCMSLIB00000005525 66769 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.70212 0.0 6.0 0.0 749.571 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66769 1 Ursodiol LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 749.571 0.0 1 3 Positive GNPS-SELLECKCHEM-FDA-PART1 749.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005525 CCMSLIB00006581980 35251 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.702027 1.86252 10.0 0.0009765625 524.323 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35251 1 Asp-CA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 524.322 523.315 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 524.322 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581980 CCMSLIB00016340129 3614 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.702014 10.95017 6.0 0.0029907227 273.124 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3614 1 Candidate Tryptophan-C4:1 (delta mass:68.0237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.121 273.121 0 CC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H16N2O3/c1-2-5-14(18)17-13(15(19)20)8-10-9-16-12-7-4-3-6-11(10)12/h2-7,9,13,16H,8H2,1H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.121 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H16N2O3 GZEZDWRIIBUMDW-UHFFFAOYSA-N GZEZDWRIIBUMDW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340129 CCMSLIB00016340129 3686 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.702014 10.95017 6.0 0.0029907227 273.124 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_3686 1 Candidate Tryptophan-C4:1 (delta mass:68.0237) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 273.121 273.121 0 CC=CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O InChI=1S/C15H16N2O3/c1-2-5-14(18)17-13(15(19)20)8-10-9-16-12-7-4-3-6-11(10)12/h2-7,9,13,16H,8H2,1H3,(H,17,18)(H,19,20) 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 273.121 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico C15H16N2O3 GZEZDWRIIBUMDW-UHFFFAOYSA-N GZEZDWRIIBUMDW Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016340129 CCMSLIB00003137597 12446 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701999 0.0 7.0 0.0 243.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12446 1 Spectral Match to PyroGlu-Ile from NIST14 LC-ESI qTof Isolated Data from Dr. Katherine R. Duncan Data deposited by kduncan M+H 243.134 0.0 1 O=C(N[C@H](C(O)=O)[C@@H](C)CC)[C@H]1NC(CC1)=O InChI=1S/C11H18N2O4/c1-3-6(2)9(11(16)17)13-10(15)7-4-5-8(14)12-7/h6-7,9H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 243.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O4 MKCVLTRITQNGQI-ZKWXMUAHSA-N MKCVLTRITQNGQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137597 CCMSLIB00003137597 12435 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701999 0.0 7.0 0.0 243.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12435 1 Spectral Match to PyroGlu-Ile from NIST14 LC-ESI qTof Isolated Data from Dr. Katherine R. Duncan Data deposited by kduncan M+H 243.134 0.0 1 O=C(N[C@H](C(O)=O)[C@@H](C)CC)[C@H]1NC(CC1)=O InChI=1S/C11H18N2O4/c1-3-6(2)9(11(16)17)13-10(15)7-4-5-8(14)12-7/h6-7,9H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 243.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O4 MKCVLTRITQNGQI-ZKWXMUAHSA-N MKCVLTRITQNGQI Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137597 CCMSLIB00003137597 12414 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701999 0.0 7.0 0.0 243.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12414 1 Spectral Match to PyroGlu-Ile from NIST14 LC-ESI qTof Isolated Data from Dr. Katherine R. Duncan Data deposited by kduncan M+H 243.134 0.0 1 O=C(N[C@H](C(O)=O)[C@@H](C)CC)[C@H]1NC(CC1)=O InChI=1S/C11H18N2O4/c1-3-6(2)9(11(16)17)13-10(15)7-4-5-8(14)12-7/h6-7,9H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 243.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O4 MKCVLTRITQNGQI-ZKWXMUAHSA-N MKCVLTRITQNGQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137597 CCMSLIB00003137597 12415 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701999 0.0 7.0 0.0 243.134 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_12415 1 Spectral Match to PyroGlu-Ile from NIST14 LC-ESI qTof Isolated Data from Dr. Katherine R. Duncan Data deposited by kduncan M+H 243.134 0.0 1 O=C(N[C@H](C(O)=O)[C@@H](C)CC)[C@H]1NC(CC1)=O InChI=1S/C11H18N2O4/c1-3-6(2)9(11(16)17)13-10(15)7-4-5-8(14)12-7/h6-7,9H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t6-,7-,9-/m0/s1 3 Positive GNPS-NIST14-MATCHES 243.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O4 MKCVLTRITQNGQI-ZKWXMUAHSA-N MKCVLTRITQNGQI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137597 CCMSLIB00006582710 4994 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.701988 41.7904 11.0 0.019989014 478.336 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_4994 1 Ser-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-ZMEXJDIVSA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582710 CCMSLIB00006582336 41742 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.701974 0.0 10.0 0.0 490.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_41742 1 Pro-CDCA ESI Orbitrap Crude Dorrestein Emily Gentry M+H 490.353 489.345 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 2 Positive BILELIB19 490.353 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO5 TVNLAWCTCXPKQY-AVINCHNBSA-N TVNLAWCTCXPKQY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582336 CCMSLIB00005465658 7119 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.701954 2.02108 13.0 0.0010070801 498.289 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_7119 1 """2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 498.288 515.292 1 [H][C@@]12[C@@H](O)[C@@H](O)[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C """InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1""" 1 Positive BILELIB19 498.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S XSOLDPYUICCHJX-UZUDEGBHSA-N XSOLDPYUICCHJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465658 CCMSLIB00011434817 51246 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701931 3.59474 6.0 0.0010070801 280.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51246 1 Tyr-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 280.154 279.147 1 CCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 280.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434817 CCMSLIB00011434817 51409 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701931 3.59474 6.0 0.0010070801 280.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51409 1 Tyr-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 280.154 279.147 1 CCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 280.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434817 CCMSLIB00011434817 79393 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.701931 3.59474 6.0 0.0010070801 280.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79393 1 Tyr-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 280.154 279.147 1 CCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 280.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434817 CCMSLIB00011434817 79347 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.701931 3.59474 6.0 0.0010070801 280.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79347 1 Tyr-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 280.154 279.147 1 CCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 280.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434817 CCMSLIB00011434817 51181 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701931 3.59474 6.0 0.0010070801 280.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_51181 1 Tyr-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 280.154 279.147 1 CCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 280.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434817 CCMSLIB00011434817 79487 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.701931 3.59474 6.0 0.0010070801 280.155 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_79487 1 Tyr-C6:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 280.154 279.147 1 CCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20) 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 280.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO4 CWRCPUJCLXNYLV-UHFFFAOYSA-N CWRCPUJCLXNYLV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434817 CCMSLIB00011432541 19286 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.701917 5.75827 6.0 0.0029907227 519.382 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_19286 1 Lys-CA ESI Orbitrap Commercial Dorrestein Ipsita M-H2O+H 519.379 536.383 1 C[C@H](CCC(N[C@H](C(O)=O)CCCCN)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 1 Positive BILELIB19 519.379 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52N2O6 FTOTVNJFGHCOCZ-PJGKWPCRSA-N FTOTVNJFGHCOCZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432541 CCMSLIB00016211594 70530 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.701882 3.72374 6.0 0.0009765625 262.252 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_70530 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00006582710 55853 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701836 39.68492 12.0 0.018981934 478.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55853 1 Ser-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24+,26-,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 XTVBGIKVKTYPQN-ZMEXJDIVSA-N XTVBGIKVKTYPQN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582710 CCMSLIB00016341896 55732 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701778 22.683 10.0 0.010986328 484.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55732 1 Aminophenol_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 484.342 483.335 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1633 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H45NO4/c1-18(4-11-27(34)35)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(16-19(29)17-26(28)33)31-20-5-7-22(32)8-6-20/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3,(H,34,35)/t18-,19+,21?,23-,24+,25+,26-,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 484.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO4 VIDHAIQJHYWPOZ-CISRAJJOSA-N VIDHAIQJHYWPOZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341896 CCMSLIB00016341896 55738 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701778 22.683 10.0 0.010986328 484.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55738 1 Aminophenol_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 484.342 483.335 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1633 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H45NO4/c1-18(4-11-27(34)35)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(16-19(29)17-26(28)33)31-20-5-7-22(32)8-6-20/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3,(H,34,35)/t18-,19+,21?,23-,24+,25+,26-,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 484.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO4 VIDHAIQJHYWPOZ-CISRAJJOSA-N VIDHAIQJHYWPOZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341896 CCMSLIB00010103055 55077 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701734 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55077 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00010103055 55101 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701734 3.44769 9.0 0.0010070801 292.102 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55101 1 N-Acetylneuraminic Acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 292.103 0.0 1 CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1""" 3 Positive BERKELEY-LAB 292.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103055 CCMSLIB00006583869 22102 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701703 2.14124 10.0 0.0010070801 470.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22102 1 Pro-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 470.326 505.34 1 C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C29H47NO6/c1-16(6-9-25(34)30-12-4-5-22(30)27(35)36)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 2 Positive BILELIB19 470.326 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H47NO6 JFAHLVMHOMALOB-OPZMEAEDSA-N JFAHLVMHOMALOB Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583869 CCMSLIB00013035526 4503 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.701699 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4503 1 Capsaicin ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 306.206 305.199 1 COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ YKPUWZUDDOIDPM-SOFGYWHQSA-N 1 Positive MSNLIB-POSITIVE 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013035526 CCMSLIB00013035526 4548 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.701699 0.0 6.0 0.0 306.206 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_4548 1 Capsaicin ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 306.206 305.199 1 COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ YKPUWZUDDOIDPM-SOFGYWHQSA-N 1 Positive MSNLIB-POSITIVE 306.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013035526 CCMSLIB00011432465 78685 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701659 3.86294 15.0 0.0020141602 521.408 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_78685 1 Agmatine-CA ESI Orbitrap Commercial Dorrestein Ipsita M+H 521.406 520.399 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCCCNC(N)=N)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C29H52N4O4/c1-17(6-9-25(37)32-12-4-5-13-33-27(30)31)20-7-8-21-26-22(16-24(36)29(20,21)3)28(2)11-10-19(34)14-18(28)15-23(26)35/h17-24,26,34-36H,4-16H2,1-3H3,(H,32,37)(H4,30,31,33)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 1 Positive BILELIB19 521.406 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H52N4O4 VQDQZBPMTFCAPM-HPWOVREUSA-N VQDQZBPMTFCAPM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432465 CCMSLIB00005435532 36272 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.701624 2.31871 8.0 0.0010070801 434.326 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_36272 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00011429920 66311 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701608 2.00879 15.0 0.0010070801 501.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_66311 1 (((7b)-7-hydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M+NH4 501.336 483.302 1 O=S(O)(CCNC(CC[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@@H](O)CC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)=O)=O InChI=1S/C26H45NO5S/c1-17(7-10-23(29)27-14-15-33(30,31)32)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-5-4-6-18(25)16-22(24)28/h17-22,24,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18?,19?,20+,21+,22+,24+,25+,26-/m1/s1 1 Positive BILELIB19 501.336 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S FQXGAETVDKJVFL-OBZSTJAVSA-N FQXGAETVDKJVFL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429920 CCMSLIB00005465571 5560 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.701596 0.0 9.0 0.0 590.351 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_5560 1 """2-((4R)-N-benzyl-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 590.351 589.344 1 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(N(CC5=CC=CC=C5)CCS(=O)(O)=O)=O)C """InChI=1S/C33H51NO6S/c1-22(9-12-30(37)34(17-18-41(38,39)40)21-23-7-5-4-6-8-23)26-10-11-27-31-28(14-16-33(26,27)3)32(2)15-13-25(35)19-24(32)20-29(31)36/h4-8,22,24-29,31,35-36H,9-21H2,1-3H3,(H,38,39,40)/t22-,24+,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1""" 1 Positive BILELIB19 590.351 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6S HVNRNWTTWOOXEC-KEWKXRTMSA-N HVNRNWTTWOOXEC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465571 CCMSLIB00016341896 55733 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701594 22.683 8.0 0.010986328 484.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55733 1 Aminophenol_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 484.342 483.335 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1633 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H45NO4/c1-18(4-11-27(34)35)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(16-19(29)17-26(28)33)31-20-5-7-22(32)8-6-20/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3,(H,34,35)/t18-,19+,21?,23-,24+,25+,26-,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 484.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO4 VIDHAIQJHYWPOZ-CISRAJJOSA-N VIDHAIQJHYWPOZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341896 CCMSLIB00016341896 55739 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701594 22.683 8.0 0.010986328 484.353 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55739 1 Aminophenol_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 484.342 483.335 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1633 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H45NO4/c1-18(4-11-27(34)35)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(16-19(29)17-26(28)33)31-20-5-7-22(32)8-6-20/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3,(H,34,35)/t18-,19+,21?,23-,24+,25+,26-,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 484.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO4 VIDHAIQJHYWPOZ-CISRAJJOSA-N VIDHAIQJHYWPOZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341896 CCMSLIB00010108872 42656 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701544 0.0 10.0 0.0 391.284 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_42656 1 cholic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 391.284 0.0 1 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C """InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" 3 Positive BERKELEY-LAB 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108872 CCMSLIB00004722201 62662 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.701495 0.0 15.0 0.0 460.306 0 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62662 1 Serine-Cholic Acid LC-ESI Orbitrap Other Pieter Dorrestein Fevargas M+H-2H2O 460.306 495.32 0 CC(C1CCC2C1(C)C(O)CC3C2C(O)CC4C3(C)CCC(O)C4)CCC(NC(CO)C(O)=O)=O InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35) 3 Positive GNPS-LIBRARY 460.306 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H45NO7 LLEBFOGPKXFKIL-UHFFFAOYSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004722201 CCMSLIB00006584830 9132 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701484 4.04564 10.0 0.0019836426 490.318 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_9132 1 Asp-UDCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 490.316 507.32 1 C[C@H](CCC(N[C@H](C(O)=O)CC(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22+,25+,27+,28-/m1/s1 2 Positive BILELIB19 490.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H45NO7 TZJSDNVVGFIRIY-AIWLQGPISA-N TZJSDNVVGFIRIY Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584830 CCMSLIB00016341908 55161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.701483 1.85824 8.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55161 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 55092 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.701483 1.85824 8.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55092 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00016341908 55110 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.701483 1.85824 8.0 0.0010375977 558.379 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_55110 1 3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 558.378 557.372 1 3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 558.378 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H51NO6 HJUIPHJTKZWMQT-NARRCJJESA-N HJUIPHJTKZWMQT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341908 CCMSLIB00005465924 35434 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.701477 2.07081 10.0 0.0010070801 486.32 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_35434 1 Glutamate conjugated chenodeoxycholic acid ESI qToF Synthetic Dorrestein Emily Gentry M-2H2O+H 486.321 521.335 1 C[C@H](CCC(N[C@@H](CCC(O)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C """InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1""" 1 Positive BILELIB19 486.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H47NO7 MHOZNCAVRHAOKT-BIJSRRLCSA-N MHOZNCAVRHAOKT Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465924 CCMSLIB00006583647 25988 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.701406 0.0 11.0 0.0 462.321 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_25988 1 Ala-bMCA ESI qToF Crude Dorrestein Emily Gentry M-H2O+H 462.321 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23+,24-,26-,27-/m1/s1 2 Positive BILELIB19 462.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 SUPPZMKSIYUTNV-WQTDFUNPSA-N SUPPZMKSIYUTNV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583647 CCMSLIB00016211594 55294 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701348 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_55294 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00016211594 58728 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.701348 0.0 6.0 0.0 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_58728 1 2,4,6-tri-tert-butylaniline [CCS=177.60919189453125] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.253 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.253 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211594 CCMSLIB00011432769 22087 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701319 0.0 11.0 0.0 444.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_22087 1 Ala-CA ESI Orbitrap Commercial Dorrestein Ipsita M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 1 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 AZWGEBXBDOIOHW-OKVQJXITSA-N AZWGEBXBDOIOHW Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432769 CCMSLIB00005738184 41916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.701234 0.0 9.0 0.0 225.076 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_41916 1 Massbank:RP017402 Sinapic acid|3,5-dimethoxy-4-hydroxycinnamic acid|3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid ESI qTof Isolated Massbank Massbank M+H 225.076 0.0 1 530-59-6 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O 1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ 3 Positive MASSBANK 225.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738184 CCMSLIB00013576391 5804 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf 0.701215 0.0 7.0 0.0 1034.55 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-6.mgf_5804 1 Tomatine (known structural isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 1034.55 1033.55 1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1 InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 1034.55 UPDATE-SINGLE-ANNOTATED-GOLD Gold C50H83NO21 REJLGAUYTKNVJM-SGXCCWNXSA-N REJLGAUYTKNVJM Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576391 CCMSLIB00006582007 87627 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701203 39.68492 12.0 0.018981934 478.335 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_87627 1 Ser-CA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 478.316 495.32 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 478.316 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO7 LLEBFOGPKXFKIL-QCBZUUICSA-N LLEBFOGPKXFKIL Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582007 CCMSLIB00006582378 21922 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701198 0.0 12.0 0.0 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21922 1 Ile/Leu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582378 CCMSLIB00006582378 21916 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701198 0.0 12.0 0.0 488.373 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_21916 1 Ile/Leu-DCA ESI Orbitrap Crude Dorrestein Emily Gentry M-H2O+H 488.373 505.377 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)CC)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18-,19-,20-,21+,22-,23+,24+,25+,27?,29+,30-/m1/s1 2 Positive BILELIB19 488.373 UPDATE-SINGLE-ANNOTATED-SILVER Silver C30H51NO5 QTMPUVRWTSAYOC-AALUTQFCSA-N QTMPUVRWTSAYOC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids|Stigmastane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582378 CCMSLIB00013641476 48871 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.701136 0.0 6.0 0.0 277.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48871 1 3-hydroxypropionyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 277.118 276.111 1 O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1""" """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 277.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O4 JAEUFNQTYUYTDC-LBPRGKRZSA-N JAEUFNQTYUYTDC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641476 CCMSLIB00013641476 48876 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.701136 0.0 6.0 0.0 277.118 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_48876 1 3-hydroxypropionyl tryptophan [M+H]+ LC-ESI Orbitrap Crude Pieter Dorrestein victoriadeleray [M+H]+ 277.118 276.111 1 O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1""" """InChI=1S/C14H16N2O4/c17-6-5-13(18)16-12(14(19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15,17H,5-7H2,(H,16,18)(H,19,20)/t12-/m0/s1 [M+H]+""" 1 Positive 3-HYDROXY-ACYL-AMIDES-LIBRARY 277.118 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H16N2O4 JAEUFNQTYUYTDC-LBPRGKRZSA-N JAEUFNQTYUYTDC Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013641476 CCMSLIB00011432568 84338 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701038 3.41739 9.0 0.0020141602 589.387 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_84338 1 Tyr-CA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 589.385 571.351 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/m1/s1 1 Positive BILELIB19 589.385 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO7 UTTBUMIEHWNKLK-GRMAFNFHSA-N UTTBUMIEHWNKLK Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432568 CCMSLIB00012318145 2850 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.701023 2.78927 6.0 0.0010070801 361.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_2850 1 423735-93-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 361.055 360.047 1 CCCC(=O)Nc1cc(NC(=O)c2ccccc2Br)ccc1 InChI=1S/C17H17BrN2O2/c1-2-6-16(21)19-12-7-5-8-13(11-12)20-17(22)14-9-3-4-10-15(14)18/h3-5,7-11H,2,6H2,1H3,(H,19,21)(H,20,22) DFOVLSMXPWPCFH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 361.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H17BrN2O2 DFOVLSMXPWPCFH-UHFFFAOYSA-N DFOVLSMXPWPCFH Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012318145 CCMSLIB00012318145 85191 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.701023 2.78927 6.0 0.0010070801 361.054 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_85191 1 423735-93-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 361.055 360.047 1 CCCC(=O)Nc1cc(NC(=O)c2ccccc2Br)ccc1 InChI=1S/C17H17BrN2O2/c1-2-6-16(21)19-12-7-5-8-13(11-12)20-17(22)14-9-3-4-10-15(14)18/h3-5,7-11H,2,6H2,1H3,(H,19,21)(H,20,22) DFOVLSMXPWPCFH-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 361.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H17BrN2O2 DFOVLSMXPWPCFH-UHFFFAOYSA-N DFOVLSMXPWPCFH Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012318145 CCMSLIB00006582553 62680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.701014 0.0 11.0 0.0 504.314 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_62680 1 Met-aMCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 504.314 539.328 1 C[C@H](CCC(N[C@@H](CCSC)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C29H49NO6S/c1-16(5-8-23(32)30-22(27(35)36)11-14-37-4)18-6-7-19-24-20(10-13-28(18,19)2)29(3)12-9-17(31)15-21(29)25(33)26(24)34/h16-22,24-26,31,33-34H,5-15H2,1-4H3,(H,30,32)(H,35,36)/t16-,17-,18-,19+,20+,21+,22?,24+,25+,26+,28-,29-/m1/s1 2 Positive BILELIB19 504.314 UPDATE-SINGLE-ANNOTATED-SILVER Silver C29H49NO6S DOWPANWFAGXAOP-ZAQPMLJDSA-N DOWPANWFAGXAOP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582553 CCMSLIB00016341896 77354 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.700964 24.76227 9.0 0.011993408 484.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77354 1 Aminophenol_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 484.342 483.335 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1633 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H45NO4/c1-18(4-11-27(34)35)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(16-19(29)17-26(28)33)31-20-5-7-22(32)8-6-20/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3,(H,34,35)/t18-,19+,21?,23-,24+,25+,26-,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 484.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO4 VIDHAIQJHYWPOZ-CISRAJJOSA-N VIDHAIQJHYWPOZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341896 CCMSLIB00016341896 77329 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.700964 24.76227 9.0 0.011993408 484.354 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_77329 1 Aminophenol_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 484.342 483.335 1 3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1633 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C30H45NO4/c1-18(4-11-27(34)35)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(16-19(29)17-26(28)33)31-20-5-7-22(32)8-6-20/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3,(H,34,35)/t18-,19+,21?,23-,24+,25+,26-,28+,29+,30-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 484.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H45NO4 VIDHAIQJHYWPOZ-CISRAJJOSA-N VIDHAIQJHYWPOZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341896 CCMSLIB00005465139 53557 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.70094 0.0 12.0 0.0 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_53557 1 """(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry M-H2O+H 389.268 406.272 1 O[C@H]1CC[C@@]2(C)[C@H](C[C@H](O)[C@]([C@H]3[C@@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC3)([H])[C@@H]2CC4=O)C1 """InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.268 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H38O5 MIHNUBCEFJLAGN-BENKZWDNSA-N MIHNUBCEFJLAGN Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465139 CCMSLIB00013576502 31910 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.700852 7.38418 22.0 0.010009766 1355.58 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_31910 1 Cobalamin (known structural isomers: 0; isobaric peaks in run: 0) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 1355.57 1354.57 1 CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](/C(=C(/C4=N5)\C)/[N-]8)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 [M+H]+ 1 Positive CMMC-FOOD-BIOMARKERS 1355.57 UPDATE-SINGLE-ANNOTATED-GOLD Gold C63H88N13O14P-3 FDJOLVPMNUYSCM-UVKKECPRSA-L FDJOLVPMNUYSCM mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013576502 CCMSLIB00003134721 32658 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.700543 2.73334 11.0 0.0009765625 357.279 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_32658 1 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 357.278 0.0 1 5255174 3 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134721 CCMSLIB00010011402 61520 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.70049 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61520 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 61507 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.70049 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61507 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 13544 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.70049 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13544 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 61449 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf 0.70049 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-4.mgf_61449 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 13432 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.70049 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13432 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00010011402 13522 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.70049 0.0 6.0 0.0 312.301 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_13522 1 spermidine-C11:1 ESI qTof Crude Dorrestein Emily Gentry M+H 312.301 311.294 1 O=C(NCCCCNCCCN)CCCCCCCCC=C InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-8-9-13-18(22)21-17-11-10-15-20-16-12-14-19/h2,20H,1,3-17,19H2,(H,21,22) 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 312.301 UPDATE-SINGLE-ANNOTATED-SILVER Silver C18H37N3O IPBRYWOXDCZXHT-UHFFFAOYSA-N IPBRYWOXDCZXHT Lipids and lipid-like molecules Fatty Acyls Fatty amides Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011402 CCMSLIB00011432633 61536 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.700377 0.0 9.0 0.0 573.39 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_61536 1 Tyr-CDCA ESI Orbitrap Commercial Dorrestein Ipsita M+NH4 573.39 555.356 1 C[C@H](CCC(N[C@H](C(O)=O)CC1=CC=C(O)C=C1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27+,28-,30+,32+,33-/m1/s1 1 Positive BILELIB19 573.39 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H49NO6 GADRVMPNTDRMDU-NVBOXNOUSA-N GADRVMPNTDRMDU Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011432633 CCMSLIB00005435532 31360 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf 0.700275 0.0 8.0 0.0 434.327 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-3.mgf_31360 1 glycolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 434.327 433.319 1 474-74-8 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1 1 Positive BILELIB19 434.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N XBSQTYHEGZTYJE Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435532 CCMSLIB00005465875 61208 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.700256 0.0 14.0 0.0 506.311 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_61208 1 Aspartate conjugated cholic acid ESI qToF Synthetic Dorrestein Emily Gentry M-H2O+H 506.311 523.315 1 C[C@H](CCC(N[C@@H](CC(O)=O)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C """InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1""" 1 Positive BILELIB19 506.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H45NO8 VMFFESMCXOCOIZ-BPKLFREESA-N VMFFESMCXOCOIZ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465875 CCMSLIB00003137703 64275 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.70025 2.32953 10.0 0.0010070801 432.31 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_64275 1 Spectral Match to Glycoursodeoxycholic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 432.311 449.314 1 64480666 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 3 Positive GNPS-NIST14-MATCHES 432.311 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137703 CCMSLIB00005464804 44332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.700246 2.58711 11.0 0.0010070801 389.268 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_44332 1 """(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" ESI qTof crude Dorrestein Emily Gentry M+H 389.269 388.261 1 C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C(C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)/C=C/C(O)=O """InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1""" 1 Positive BILELIB19 389.269 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H36O4 MEFHLJCGADQRRZ-NLMWUSBQSA-N MEFHLJCGADQRRZ Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464804 CCMSLIB00013940615 24332 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.700224 0.0 6.0 0.0 263.237 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_24332 1 """2,4,6-Tri-tert-butylphenol_CE30""" ESI Orbitrap Commercial Federico Padilla-Gonzalez """Sjors Rasker, Wout Bergkamp""" M+H 263.237 262.23 1 732-26-3 CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C """InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3""" 1 Positive WFSR-LIBRARY 263.237 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O PFEFOYRSMXVNEL-UHFFFAOYSA-N PFEFOYRSMXVNEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013940615 CCMSLIB00016341982 7151 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.700221 0.0 13.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7151 1 Valine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 492.368 491.361 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1451 CC(C)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-19-10-12-28(4)18(14-19)15-23(31)25-21-8-7-20(17(3)6-9-24(32)33)29(21,5)13-11-22(25)28/h16-23,25-26,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 492.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5 BJOLTFLFRLZFRM-GYNDMXCHSA-N BJOLTFLFRLZFRM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341982 CCMSLIB00016341982 7164 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.700221 0.0 13.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7164 1 Valine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 492.368 491.361 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1451 CC(C)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-19-10-12-28(4)18(14-19)15-23(31)25-21-8-7-20(17(3)6-9-24(32)33)29(21,5)13-11-22(25)28/h16-23,25-26,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 492.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5 BJOLTFLFRLZFRM-GYNDMXCHSA-N BJOLTFLFRLZFRM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341982 CCMSLIB00016341982 7179 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.700221 0.0 13.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7179 1 Valine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 492.368 491.361 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1451 CC(C)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-19-10-12-28(4)18(14-19)15-23(31)25-21-8-7-20(17(3)6-9-24(32)33)29(21,5)13-11-22(25)28/h16-23,25-26,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 492.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5 BJOLTFLFRLZFRM-GYNDMXCHSA-N BJOLTFLFRLZFRM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341982 CCMSLIB00016341982 7161 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.700221 0.0 13.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7161 1 Valine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 492.368 491.361 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1451 CC(C)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-19-10-12-28(4)18(14-19)15-23(31)25-21-8-7-20(17(3)6-9-24(32)33)29(21,5)13-11-22(25)28/h16-23,25-26,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 492.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5 BJOLTFLFRLZFRM-GYNDMXCHSA-N BJOLTFLFRLZFRM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341982 CCMSLIB00016341982 7165 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.700221 0.0 13.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7165 1 Valine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 492.368 491.361 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1451 CC(C)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-19-10-12-28(4)18(14-19)15-23(31)25-21-8-7-20(17(3)6-9-24(32)33)29(21,5)13-11-22(25)28/h16-23,25-26,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 492.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5 BJOLTFLFRLZFRM-GYNDMXCHSA-N BJOLTFLFRLZFRM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341982 CCMSLIB00016341982 7178 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.700221 0.0 13.0 0.0 492.368 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_7178 1 Valine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 492.368 491.361 1 3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1451 CC(C)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-19-10-12-28(4)18(14-19)15-23(31)25-21-8-7-20(17(3)6-9-24(32)33)29(21,5)13-11-22(25)28/h16-23,25-26,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 492.368 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H49NO5 BJOLTFLFRLZFRM-GYNDMXCHSA-N BJOLTFLFRLZFRM Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341982 CCMSLIB00006582512 67760 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf 0.700192 42.72218 12.0 0.018981934 444.33 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-2.mgf_67760 1 Ser-UDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,26+,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 MIGXYHMLYVAUQT-HYYKMSORSA-N MIGXYHMLYVAUQT Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582512 CCMSLIB00006583982 16634 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.700169 2.05886 14.0 0.0009765625 474.322 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_16634 1 Thr-CA ESI qToF Crude Dorrestein Emily Gentry M-2H2O+H 474.321 509.335 1 C[C@H](CCC(N[C@H](C(O)=O)C(C)O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 2 Positive BILELIB19 474.321 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H47NO7 WRLSMXLTDIMCNI-GFCASDJMSA-N WRLSMXLTDIMCNI Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006583982 CCMSLIB00006582457 83326 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.700128 38.25764 10.0 0.016998291 444.328 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_83326 1 Ser-HDCA ESI Orbitrap Crude Dorrestein Emily Gentry M-2H2O+H 444.311 479.325 1 C[C@H](CCC(N[C@@H](CO)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C InChI=1S/C27H45NO6/c1-15(4-7-24(32)28-22(14-29)25(33)34)18-5-6-19-17-13-23(31)21-12-16(30)8-10-27(21,3)20(17)9-11-26(18,19)2/h15-23,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16-,17+,18-,19+,20+,21+,22?,23+,26-,27-/m1/s1 2 Positive BILELIB19 444.311 UPDATE-SINGLE-ANNOTATED-SILVER Silver C27H45NO6 VPSFDZRJFSTXCJ-YZOSPPSKSA-N VPSFDZRJFSTXCJ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006582457 CCMSLIB00016341812 69444 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.700073 1.82403 6.0 0.0009765625 535.389 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_69444 1 Tryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) LC-ESI Orbitrap Crude Pieter Dorrestein Julius [M+H]+ 535.388 534.382 1 3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1508 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C34H50N2O3/c1-21(8-11-31(38)39)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-30(32)37)35-17-14-22-20-36-29-7-5-4-6-25(22)29/h4-7,20-21,23-24,26-28,30,32,35-37H,8-19H2,1-3H3,(H,38,39)/t21-,23+,24?,26-,27+,28+,30-,32+,33+,34-/m1/s1 1 Positive GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY 535.388 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H50N2O3 RTMDAGNQLZXLOG-WTNCGTJQSA-N RTMDAGNQLZXLOG Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016341812 CCMSLIB00010113456 78680 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf 0.700049 3.71334 7.0 0.0010070801 271.205 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-1.mgf_78680 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00016211640 3668 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf 0.700024 3.84009 6.0 0.0010070801 262.253 1 MULTIPLEX-SYNTHESIS-LIBRARY-ALL-PARTITION-5.mgf_3668 1 2,4,6-tri-tert-butylaniline [CCS=178.2810516357422] LC-ESI ToF Crude Pieter Dorrestein victoriadeleray [M+H]+ 262.254 261.246 1 CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 1 Positive GNPS-ION-MOBILITY-LIBRARY 262.254 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H31N REJGDSCBQPJPQT-UHFFFAOYSA-N REJGDSCBQPJPQT Benzenoids Benzene and substituted derivatives Phenylpropanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00016211640